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

LSDA/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 3141 3078   88 A   2990  
2 A 3119 3056   73 A   2983  
3 A 3010 2949   36 A   2913  
4 A 1450 1421   -5 A   1426  
5 A 1440 1411   -8 A   1419  
6 A 1342 1315   4 A   1311  
7 A 971 951   -4 A   955  
8 A 962 942   -7 A   949  
9 A 674 660   -34 A   694  
10 A 443 434   -75 A   509  
11 A 196 192   -48 A   240  
12 A 139 136   2 A   134  
13 A 77 76   -41 A   117  
14 B 3142 3079   89 B   2990  
15 B 3123 3059   76 B   2983  
16 B 3011 2950   35 B   2915  
17 B 1456 1426   -4 B   1430  
18 B 1432 1403   -12 B   1415  
19 B 1333 1306   2 B   1303  
20 B 970 950   -5 B   955  
21 B 964 944   -5 B   949  
22 B 674 660   -31 B   691  
23 B 231 226   -48 B   274  
24 B 150 147   13 B   134  
The calculated vibrational frequencies were scaled by 0.9797

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.