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

LSDA/aug-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 3091 3056   66 A   2990  
2 A 3071 3037   54 A   2983  
3 A 2970 2937   24 A   2913  
4 A 1354 1339   -87 A   1426  
5 A 1345 1330   -89 A   1419  
6 A 1234 1220   -91 A   1311  
7 A 907 897   -58 A   955  
8 A 898 888   -61 A   949  
9 A 698 690   -4 A   694  
10 A 510 504   -5 A   509  
11 A 220 218   -22 A   240  
12 A 115 113   -21 A   134  
13 A 64 63   -54 A   117  
14 B 3091 3056   66 B   2990  
15 B 3075 3040   57 B   2983  
16 B 2970 2936   21 B   2915  
17 B 1361 1346   -84 B   1430  
18 B 1338 1323   -92 B   1415  
19 B 1224 1210   -93 B   1303  
20 B 908 898   -57 B   955  
21 B 896 886   -63 B   949  
22 B 700 692   1 B   691  
23 B 255 252   -22 B   274  
24 B 145 144   10 B   134  
The calculated vibrational frequencies were scaled by 0.9887

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.