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Compare vibrational frequencies in CCCBDB for CH3SSCH3 (Disulfide, dimethyl)

CCD/cc-pVDZ

18 11 26 13 55
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency Scaled
Frequency
Harm.
diff
Fund.
diff
Symmetry Harmonic
Frequency
Fundamental
Frequency
Comment
1 A 3190 3052   62 A   2990  
2 A 3176 3038   55 A   2983  
3 A 3077 2944   31 A   2913  
4 A 1481 1417   -9 A   1426  
5 A 1469 1405   -14 A   1419  
6 A 1362 1303   -8 A   1311  
7 A 983 941   -14 A   955  
8 A 977 935   -14 A   949  
9 A 727 695   1 A   694  
10 A 508 486   -23 A   509  
11 A 237 227   -13 A   240  
12 A 158 151   17 A   134  
13 A 97 92   -25 A   117  
14 B 3190 3052   62 B   2990  
15 B 3176 3038   55 B   2983  
16 B 3075 2942   27 B   2915  
17 B 1484 1420   -10 B   1430  
18 B 1463 1399   -16 B   1415  
19 B 1353 1294   -9 B   1303  
20 B 982 940   -15 B   955  
21 B 975 933   -16 B   949  
22 B 724 692   1 B   691  
23 B 267 256   -18 B   274  
24 B 167 160   26 B   134  
The calculated vibrational frequencies were scaled by 0.9567

See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.