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

B3LYP/CEP-121G

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 3149 3068   78 A   2990  
2 A 3130 3050   67 A   2983  
3 A 3015 2938   25 A   2913  
4 A 1488 1450   24 A   1426  
5 A 1474 1437   18 A   1419  
6 A 1368 1333   22 A   1311  
7 A 982 957   2 A   955  
8 A 980 955   6 A   949  
9 A 645 629   -65 A   694  
10 A 432 421   -88 A   509  
11 A 197 192   -48 A   240  
12 A 133 129   -5 A   134  
13 A 79 77   -40 A   117  
14 B 3148 3068   78 B   2990  
15 B 3129 3049   66 B   2983  
16 B 3014 2937   22 B   2915  
17 B 1491 1453   23 B   1430  
18 B 1471 1433   18 B   1415  
19 B 1363 1328   25 B   1303  
20 B 984 959   4 B   955  
21 B 976 951   2 B   949  
22 B 644 628   -63 B   691  
23 B 221 215   -59 B   274  
24 B 141 137   3 B   134  
The calculated vibrational frequencies were scaled by 0.9745

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.