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

LSDA/cc-pVTZ

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 3077 3043   53 A   2990  
2 A 3061 3027   44 A   2983  
3 A 2969 2936   23 A   2913  
4 A 1390 1375   -51 A   1426  
5 A 1377 1362   -57 A   1419  
6 A 1264 1250   -61 A   1311  
7 A 926 916   -39 A   955  
8 A 917 907   -42 A   949  
9 A 702 694   0 A   694  
10 A 520 514   5 A   509  
11 A 226 223   -17 A   240  
12 A 124 123   -11 A   134  
13 A 88 87   -30 A   117  
14 B 3077 3044   54 B   2990  
15 B 3063 3030   47 B   2983  
16 B 2968 2935   20 B   2915  
17 B 1395 1380   -50 B   1430  
18 B 1371 1356   -59 B   1415  
19 B 1257 1244   -59 B   1303  
20 B 924 914   -41 B   955  
21 B 915 905   -44 B   949  
22 B 702 694   3 B   691  
23 B 256 253   -21 B   274  
24 B 148 146   12 B   134  
The calculated vibrational frequencies were scaled by 0.9891

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.