Supplementary Material for "Far-Infrared Spectroscopic Characterization of Anti-Vinyl Alcohol"

by Hayley Bunn, Rebekah M. Soliday, Isaiah Sumner, and Paul L. Raston

Below is a summary of the fit to the MW(MHz) and IR(cm-1) line positions using a Watson's S-reduced Hamiltonian

--------------------------------------------------------------------------------

PARAMETERS IN FIT (values truncated and Nlines statistics):

        10000            A  /MHz        62868.0949(96)                         1
        20000            B  /MHz        10455.7461(15)                         2
        30000            C  /MHz         8963.3210(15)                         3
          200           DJ  /kHz            7.0733(30)                         4
         1100          DJK  /kHz          -57.422(91)                          5
         2000           DK  /kHz         1125.09(44)                           6
        40100           d1  /kHz           -1.49475(34)                        7
        50000           d2  /kHz           -0.108858(77)                       8
         1200         HJJK  /Hz            -0.881(76)                          9
         3000           HK  /Hz            52.8(18)                           10

           11          v15  /MHz      7841108.09(60)                          11
        10011            A  /MHz        62079.148(27)                         12
        20011            B  /MHz        10438.3312(47)                        13
        30011            C  /MHz         8980.3238(27)                        14
          211           DJ  /kHz            7.1436(34)                        15
         1111          DJK  /kHz          -56.499(99)                         16
         2011           DK  /kHz         1076.98(43)                          17
        40111           d1  /kHz           -1.4840(13)                        18
        50011           d2  /kHz           -0.09351(57)                       19
         1211         HJJK  /Hz            -0.877(77)                         20
         3011           HK  /Hz            42.8(14)                           21

 MICROWAVE AVG =       -0.001484 MHz, IR AVG =        0.00000                 
 MICROWAVE RMS =        0.020137 MHz, IR RMS =        0.00023                 
 END OF ITERATION  1 OLD, NEW RMS ERROR=        0.94194         0.94194       

  distinct frequency lines in fit:  1360
       distinct parameters of fit:    21

MICROWAVE       lines fitted       lines    lines      RMS      RMS ERROR    J range  Ka range    freq. range
            total   dv=0 dv.ne.0   UNFITTD  e>900
v"= 0         25     25      0        0      0       0.020103     1.00515     1  22    0   5    27682    55999
--------------------------------------------------------------------------------------------
total:        25     25      0        0      0       0.020103     1.00515

INFRARED        lines fitted       lines    lines      RMS      RMS ERROR    J range  Ka range    waven. range
            total   dv=0 dv.ne.0   UNFITTD  e<-0.9
 1<- 0      1335      0   1335        0      0       0.0002255    0.93975     1  59    0  16   198.17   322.77
--------------------------------------------------------------------------------------------
total:      1335      0   1335        0      0       0.0002255    0.93975


 PARAMETERS IN FIT WITH STANDARD ERRORS ON THOSE THAT ARE FITTED:
 (values rounded and degrees of freedom, Ndegf=Nlines-Nconst, statistics)

        10000            A  /MHz        62868.0949(91)                         1
        20000            B  /MHz        10455.7461(14)                         2
        30000            C  /MHz         8963.3210(14)                         3
          200           DJ  /kHz            7.0733(29)                         4
         1100          DJK  /kHz          -57.422(86)                          5
         2000           DK  /kHz         1125.09(41)                           6
        40100           d1  /kHz           -1.49475(32)                        7
        50000           d2  /kHz           -0.108858(73)                       8
         1200         HJJK  /Hz            -0.881(72)                          9
         3000           HK  /Hz            52.8(17)                           10

           11          v15  /MHz      7841108.09(56)                          11
        10011            A  /MHz        62079.149(25)                         12
        20011            B  /MHz        10438.3312(44)                        13
        30011            C  /MHz         8980.3238(26)                        14
          211           DJ  /kHz            7.1436(32)                        15
         1111          DJK  /kHz          -56.499(93)                         16
         2011           DK  /kHz         1076.98(40)                          17
        40111           d1  /kHz           -1.4841(12)                        18
        50011           d2  /kHz           -0.09351(54)                       19
         1211         HJJK  /Hz            -0.877(73)                         20
         3011           HK  /Hz            42.9(13)                           21

 CORRELATION COEFFICIENTS, C.ij:

           A        B        C        -DJ      -DJK     -DK      d1       d2      

A           1.0000
B           0.9315   1.0000
C           0.9206   0.9710   1.0000
-DJ        -0.3929  -0.2812  -0.2627   1.0000
-DJK       -0.1097   0.0842   0.0685   0.8370   1.0000
-DK        -0.3098  -0.3897  -0.3338  -0.3981  -0.7673   1.0000
d1          0.0039   0.0153   0.2217   0.4742   0.3224   0.0017   1.0000
d2         -0.0205   0.0273   0.0785   0.3828   0.1845   0.1212   0.3759   1.0000
HJJK        0.1622  -0.0811  -0.0625  -0.6824  -0.8891   0.5683  -0.2574  -0.1596
HK          0.2967   0.3546   0.2901   0.2004   0.5996  -0.9066  -0.1369  -0.2186
v15         0.0255   0.0262   0.0226  -0.0103   0.0003  -0.0113  -0.0118  -0.0087
A           0.2722   0.2335   0.2448  -0.1562  -0.1419   0.0537   0.0397   0.0439
B           0.2957   0.3414   0.3323  -0.0275   0.1191  -0.1925   0.0369   0.0250
C           0.5056   0.5393   0.5560  -0.1316   0.0569  -0.1960   0.1321   0.0487
-DJ        -0.3378  -0.2617  -0.2465   0.8406   0.6738  -0.3161   0.3923   0.3231
-DJK       -0.0903   0.0568   0.0462   0.6984   0.8069  -0.6195   0.2757   0.1617
-DK        -0.2156  -0.2646  -0.2330  -0.3361  -0.5578   0.7004  -0.0546   0.0403
d1          0.0207  -0.0074   0.0427   0.0373  -0.0239   0.0559   0.2043   0.0609
d2          0.0052   0.0007   0.0013  -0.0081  -0.0314   0.0400  -0.0018   0.0953
HJJK        0.1378  -0.0537  -0.0395  -0.5946  -0.7429   0.4797  -0.2279  -0.1450
HK          0.2349   0.2735   0.2278   0.1849   0.4743  -0.7068  -0.0757  -0.1467

           HJJK     HK       v15      A        B        C        -DJ      -DJK    

HJJK        1.0000
HK         -0.4874   1.0000
v15         0.0037  -0.0139   1.0000
A           0.1419  -0.0118  -0.5310   1.0000
B          -0.1316   0.1800  -0.5565   0.1895   1.0000
C          -0.0598   0.1814  -0.2795   0.2911   0.0415   1.0000
-DJ        -0.5127   0.1410   0.3195  -0.2538  -0.4717  -0.2058   1.0000
-DJK       -0.6815   0.4485   0.2621  -0.3553  -0.1834  -0.0846   0.7493   1.0000
-DK         0.3750  -0.5975   0.1305  -0.4662  -0.0168  -0.1479  -0.3060  -0.5253
d1          0.0646  -0.0787   0.4009  -0.0982  -0.8139   0.2954   0.4709   0.1856
d2          0.0332  -0.0355   0.1376  -0.0261  -0.4459   0.3378   0.2081   0.0013
HJJK        0.7963  -0.3878  -0.2274   0.3555   0.1759   0.0617  -0.6552  -0.9135
HK         -0.3577   0.7536  -0.1234   0.4265   0.0540   0.1548   0.1544   0.4075

           -DK      d1       d2       HJJK     HK      

-DK         1.0000
d1         -0.0153   1.0000
d2          0.0367   0.7175   1.0000
HJJK        0.3641  -0.1938  -0.0332   1.0000
HK         -0.9239  -0.0293  -0.0353  -0.3073   1.0000

 Mean value of |C.ij|, i.ne.j =   0.2693
 Mean value of  C.ij,  i.ne.j =   0.0172


 No correlations with absolute value greater than 0.9950


 Worst fitted lines (obs-calc/error):

   756:   -2.9       1198:    2.8        426:   -2.7       1354:    2.7
    14:   -2.7        581:   -2.7       1040:    2.7         86:    2.6
   732:   -2.6        931:    2.6       1147:    2.5        222:    2.5
   648:   -2.5        702:    2.4         92:   -2.4        368:   -2.4
   676:    2.4       1800:    2.4        346:    2.4       1303:    2.4
     8:    2.4        308:   -2.3        285:    2.3        618:   -2.3
   544:    2.3       1174:    2.3        575:   -2.3       1278:   -2.3
   850:    2.2        415:   -2.2        642:    2.2       1794:    2.2
  1038:    2.2       1014:    2.2        946:   -2.2        209:    2.2
   444:   -2.2        977:   -2.2       1052:   -2.1        240:    2.1
  1057:    2.1        491:    2.1        795:   -2.1       1178:    2.1
  1850:   -2.1        915:   -2.1        557:   -2.1       1044:    2.1
   683:   -2.1        733:   -2.1

   756: 32  2 30  1   32  3 30  0               259.96142  0.00068 .00024
  1198: 18  1 17  1   17  0 17  0               280.54787 -0.00066 .00024
   426: 22  2 21  1   23  3 21  0               235.51344  0.00065 .00024
  1354: 25  4 21  1   24  3 21  0               287.96754 -0.00064 .00024
    14: 11  3  8  0   12  2 11  0              41241.2380  -0.0533  0.020
   581: 28  4 25  1   28  5 23  0               245.24656  0.00064 .00024
  1040: 20  3 17  1   20  2 19  0               272.88791 -0.00064 .00024
    86: 24  9 16  1   25 10 16  0               209.65212 -0.00063 .00024 -0.00063 0.50
   732: 11  1 10  1   12  0 12  0               257.87614  0.00063 .00024
   931:  6  0  6  1    5  1  4  0               263.22720 -0.00062 .00024
                                           _____________________________________
__________________________________________/ SPFIT output reformatted with PIFORM

