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

B3LYP/CEP-31G

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 3089   99 A   2990  
2 A 3171 3071   88 A   2983  
3 A 3060 2963   50 A   2913  
4 A 1479 1432   6 A   1426  
5 A 1464 1418   -1 A   1419  
6 A 1364 1321   10 A   1311  
7 A 978 947   -8 A   955  
8 A 974 944   -5 A   949  
9 A 641 621   -73 A   694  
10 A 433 419   -90 A   509  
11 A 197 191   -49 A   240  
12 A 131 127   -7 A   134  
13 A 76 74   -43 A   117  
14 B 3189 3088   98 B   2990  
15 B 3170 3070   87 B   2983  
16 B 3058 2962   47 B   2915  
17 B 1482 1435   5 B   1430  
18 B 1462 1416   1 B   1415  
19 B 1358 1315   12 B   1303  
20 B 979 948   -7 B   955  
21 B 970 940   -9 B   949  
22 B 640 620   -71 B   691  
23 B 222 215   -59 B   274  
24 B 140 135   1 B   134  
The calculated vibrational frequencies were scaled by 0.9684

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.