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

CID/6-31G

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 3246 3036   46 A   2990  
2 A 3229 3020   37 A   2983  
3 A 3133 2930   17 A   2913  
4 A 1558 1457   31 A   1426  
5 A 1545 1445   26 A   1419  
6 A 1450 1356   45 A   1311  
7 A 1037 970   15 A   955  
8 A 1034 967   18 A   949  
9 A 683 639   -55 A   694  
10 A 438 409   -100 A   509  
11 A 207 193   -47 A   240  
12 A 138 129   -5 A   134  
13 A 77 72   -45 A   117  
14 B 3246 3036   46 B   2990  
15 B 3228 3019   36 B   2983  
16 B 3129 2926   11 B   2915  
17 B 1561 1460   30 B   1430  
18 B 1540 1441   26 B   1415  
19 B 1444 1351   48 B   1303  
20 B 1037 970   15 B   955  
21 B 1032 965   16 B   949  
22 B 679 635   -56 B   691  
23 B 236 221   -53 B   274  
24 B 149 139   5 B   134  
The calculated vibrational frequencies were scaled by 0.9352

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.