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 A-reduced Hamiltonian

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

PARAMETERS IN FIT (values truncated and Nlines statistics):

        10000            A  /MHz        62868.0931(96)                         1
        20000            B  /MHz        10455.8085(15)                         2
        30000            C  /MHz         8963.2590(15)                         3
          200           DJ  /kHz            7.2898(31)                         4
         1100          DJK  /kHz          -58.746(91)                          5
         2000           DK  /kHz         1126.19(44)                           6
        40100         delJ  /kHz            1.49479(34)                        7
        41000         delK  /kHz           31.072(22)                          8
         1200         HJJK  /Hz            -0.899(76)                          9
         3000           HK  /Hz            52.8(18)                           10

           11          v15  /MHz      7841108.05(60)                          11
        10011            A  /MHz        62079.147(27)                         12
        20011            B  /MHz        10438.3857(49)                        13
        30011            C  /MHz         8980.2704(28)                        14
          211           DJ  /kHz            7.3298(39)                        15
         1111          DJK  /kHz          -57.635(99)                         16
         2011           DK  /kHz         1077.93(43)                          17
        40111         delJ  /kHz            1.4842(13)                        18
        41011         delK  /kHz           26.89(16)                          19
         1211         HJJK  /Hz            -0.891(77)                         20
         3011           HK  /Hz            42.8(14)                           21

 MICROWAVE AVG =       -0.001415 MHz, IR AVG =       -0.00000                 
 MICROWAVE RMS =        0.019693 MHz, IR RMS =        0.00023                 
 END OF ITERATION  2 OLD, NEW RMS ERROR=        0.94139         0.94139       

  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       0.019667     0.98336     1  22    0   5    27682    55999
--------------------------------------------------------------------------------------------
total:        25     25      0        0      0       0.019667     0.98336

INFRARED        lines fitted       lines    lines      RMS      RMS ERROR    J range  Ka range    waven. range
            total   dv=0 dv.ne.0   UNFITTD  e<-0.9
 0<- 0      1335      0   1335        0      0       0.0002255    0.93962     1  59    0  16   198.17   322.77
--------------------------------------------------------------------------------------------
total:      1335      0   1335        0      0       0.0002255    0.93962


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

        10000            A  /MHz        62868.0931(91)                         1
        20000            B  /MHz        10455.8086(14)                         2
        30000            C  /MHz         8963.2591(14)                         3
          200           DJ  /kHz            7.2898(29)                         4
         1100          DJK  /kHz          -58.746(86)                          5
         2000           DK  /kHz         1126.19(41)                           6
        40100         delJ  /kHz            1.49479(32)                        7
        41000         delK  /kHz           31.073(20)                          8
         1200         HJJK  /Hz            -0.899(72)                          9
         3000           HK  /Hz            52.8(17)                           10

           11          v15  /MHz      7841108.05(56)                          11
        10011            A  /MHz        62079.147(25)                         12
        20011            B  /MHz        10438.3857(46)                        13
        30011            C  /MHz         8980.2705(27)                        14
          211           DJ  /kHz            7.3298(37)                        15
         1111          DJK  /kHz          -57.635(93)                         16
         2011           DK  /kHz         1077.93(40)                          17
        40111         delJ  /kHz            1.4842(12)                        18
        41011         delK  /kHz           26.90(15)                          19
         1211         HJJK  /Hz            -0.891(73)                         20
         3011           HK  /Hz            42.9(13)                           21

 CORRELATION COEFFICIENTS, C.ij:

           A        B        C        -DJ      -DJK     -DK      -delJ    -delK   

A           1.0000
B           0.9325   1.0000
C           0.9175   0.9666   1.0000
-DJ        -0.3861  -0.2864  -0.2410   1.0000
-DJK       -0.1097   0.0791   0.0726   0.8267   1.0000
-DK        -0.3098  -0.3932  -0.3291  -0.3836  -0.7694   1.0000
-delJ       0.0039   0.0047   0.2320   0.4832   0.3191   0.0024   1.0000
-delK      -0.0204  -0.0011   0.1069   0.4236   0.1742   0.1234   0.3759   1.0000
HJJK        0.1622  -0.0766  -0.0669  -0.6768  -0.8891   0.5678  -0.2574  -0.1594
HK          0.2967   0.3609   0.2830   0.1859   0.6030  -0.9068  -0.1369  -0.2189
v15         0.0255   0.0265   0.0224  -0.0104   0.0005  -0.0114  -0.0117  -0.0086
A           0.2722   0.2324   0.2454  -0.1510  -0.1426   0.0537   0.0398   0.0440
B           0.2859   0.3302   0.3213  -0.0247   0.1174  -0.1890   0.0358   0.0177
C           0.4829   0.5129   0.5305  -0.1216   0.0497  -0.1820   0.1254   0.0570
-DJ        -0.3008  -0.2432  -0.2106   0.7510   0.5919  -0.2707   0.3506   0.3174
-DJK       -0.0904   0.0523   0.0503   0.6912   0.8071  -0.6204   0.2752   0.1543
-DK        -0.2154  -0.2657  -0.2310  -0.3275  -0.5593   0.7005  -0.0545   0.0418
-delJ       0.0207  -0.0091   0.0443   0.0394  -0.0247   0.0560   0.2040   0.0608
-delK       0.0053  -0.0020   0.0039  -0.0039  -0.0328   0.0400  -0.0023   0.0942
HJJK        0.1378  -0.0496  -0.0436  -0.5900  -0.7428   0.4794  -0.2279  -0.1447
HK          0.2349   0.2777   0.2230   0.1742   0.4767  -0.7069  -0.0758  -0.1469

           HJJK     HK       v15      A        B        C        -DJ      -DJK    

HJJK        1.0000
HK         -0.4873   1.0000
v15         0.0035  -0.0138   1.0000
A           0.1419  -0.0118  -0.5311   1.0000
B          -0.1298   0.1767  -0.5474   0.1855   1.0000
C          -0.0526   0.1689  -0.2505   0.2741  -0.0431   1.0000
-DJ        -0.4492   0.1159   0.3263  -0.2352  -0.5693  -0.0228   1.0000
-DJK       -0.6823   0.4499   0.2520  -0.3526  -0.1424  -0.1112   0.6360   1.0000
-DK         0.3753  -0.5976   0.1323  -0.4662  -0.0257  -0.1305  -0.2562  -0.5273
-delJ       0.0648  -0.0786   0.3998  -0.0986  -0.8362   0.3675   0.6342   0.1349
-delK       0.0338  -0.0352   0.1365  -0.0268  -0.4991   0.4410   0.4826  -0.0687
HJJK        0.7962  -0.3878  -0.2275   0.3555   0.1729   0.0546  -0.5967  -0.9090
HK         -0.3577   0.7536  -0.1235   0.4265   0.0548   0.1433   0.1277   0.4091

           -DK      -delJ    -delK    HJJK     HK      

-DK         1.0000
-delJ      -0.0052   1.0000
-delK       0.0507   0.7181   1.0000
HJJK        0.3633  -0.1941  -0.0337   1.0000
HK         -0.9238  -0.0295  -0.0355  -0.3073   1.0000

 Mean value of |C.ij|, i.ne.j =   0.2673
 Mean value of  C.ij,  i.ne.j =   0.0189


 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
   581:   -2.7       1040:    2.7         86:    2.6        732:   -2.6
   931:    2.6         14:   -2.6       1147:    2.5          8:    2.5
   222:    2.5        648:   -2.5         92:   -2.4        702:    2.4
   368:   -2.4        676:    2.4       1800:    2.4        346:    2.4
  1303:    2.4        308:   -2.3        285:    2.3        618:   -2.3
  1174:    2.3        850:    2.3        544:    2.3        575:   -2.3
  1278:   -2.2        415:   -2.2        642:    2.2       1794:    2.2
  1014:    2.2        946:   -2.2        209:    2.2        444:   -2.2
   977:   -2.1       1052:   -2.1       1057:    2.1        240:    2.1
   491:    2.1       1038:    2.1       1178:    2.1        795:   -2.1
  1850:   -2.1        915:   -2.1        557:   -2.1       1044:    2.1
   683:   -2.1        733:   -2.0

   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 -0.00067 .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
   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
    14: 11  3  8  0   12  2 11  0              41241.2380  -0.0512  0.020
                                           _____________________________________
__________________________________________/ SPFIT output reformatted with PIFORM

