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

MP2/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 3136 3061   71 A   2990  
2 A 3122 3047   64 A   2983  
3 A 2995 2923   10 A   2913  
4 A 1479 1443   17 A   1426  
5 A 1464 1429   10 A   1419  
6 A 1408 1374   63 A   1311  
7 A 1002 978   23 A   955  
8 A 994 970   21 A   949  
9 A 663 647   -47 A   694  
10 A 428 417   -92 A   509  
11 A 198 194   -46 A   240  
12 A 145 142   8 A   134  
13 A 75 74   -43 A   117  
14 B 3136 3060   70 B   2990  
15 B 3121 3046   63 B   2983  
16 B 2994 2922   7 B   2915  
17 B 1482 1447   17 B   1430  
18 B 1458 1423   8 B   1415  
19 B 1402 1368   65 B   1303  
20 B 999 975   20 B   955  
21 B 996 973   24 B   949  
22 B 660 644   -47 B   691  
23 B 222 217   -57 B   274  
24 B 159 155   21 B   134  
The calculated vibrational frequencies were scaled by 0.976

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.