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

QCISD/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 3166 3051   61 A   2990  
2 A 3148 3033   50 A   2983  
3 A 3050 2939   26 A   2913  
4 A 1521 1466   40 A   1426  
5 A 1507 1452   33 A   1419  
6 A 1404 1353   42 A   1311  
7 A 1002 966   11 A   955  
8 A 998 962   13 A   949  
9 A 638 615   -79 A   694  
10 A 399 384   -125 A   509  
11 A 196 189   -51 A   240  
12 A 131 127   -7 A   134  
13 A 75 72   -45 A   117  
14 B 3166 3051   61 B   2990  
15 B 3147 3033   50 B   2983  
16 B 3050 2939   24 B   2915  
17 B 1524 1468   38 B   1430  
18 B 1503 1448   33 B   1415  
19 B 1398 1347   44 B   1303  
20 B 1001 965   10 B   955  
21 B 998 962   13 B   949  
22 B 636 613   -78 B   691  
23 B 224 216   -58 B   274  
24 B 142 137   3 B   134  
The calculated vibrational frequencies were scaled by 0.9636

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.