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

B1B95/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 3171 3035   45 A   2990  
2 A 3154 3019   36 A   2983  
3 A 3066 2934   21 A   2913  
4 A 1474 1411   -15 A   1426  
5 A 1462 1399   -20 A   1419  
6 A 1342 1284   -27 A   1311  
7 A 972 930   -25 A   955  
8 A 965 923   -26 A   949  
9 A 713 682   -12 A   694  
10 A 527 504   -5 A   509  
11 A 230 220   -20 A   240  
12 A 143 136   2 A   134  
13 A 96 92   -25 A   117  
14 B 3171 3035   45 B   2990  
15 B 3155 3019   36 B   2983  
16 B 3065 2933   18 B   2915  
17 B 1478 1414   -16 B   1430  
18 B 1456 1394   -22 B   1415  
19 B 1335 1277   -26 B   1303  
20 B 971 930   -25 B   955  
21 B 961 920   -29 B   949  
22 B 711 681   -10 B   691  
23 B 259 248   -26 B   274  
24 B 155 149   15 B   134  
The calculated vibrational frequencies were scaled by 0.9571

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.