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Compare vibrational frequencies in CCCBDB for CH3SOCH3 (Dimethyl sulfoxide)

BLYP/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' 3138 3114   104 A'   3010  
2 A' 3127 3103   93 A'   3010  
3 A' 3006 2983   50 A'   2933  
4 A' 1475 1464   45 A'   1419  
5 A' 1456 1445   40 A'   1405  
6 A' 1306 1296   -8 A'   1304  
7 A' 980 973   -129 A'   1102  
8 A' 952 944   -72 A'   1016  
9 A' 791 785   -221 A'   1006  
10 A' 500 497   -175 A'   672  
11 A' 281 279   -103 A'   382  
12 A' 229 227   -81 A'   308  
13 A' 161 160         
14 A" 3137 3113   103 A"   3010  
15 A" 3123 3100   90 A"   3010  
16 A" 3004 2981   48 A"   2933  
17 A" 1462 1451   -4 A"   1455  
18 A" 1445 1434   -6 A"   1440  
19 A" 1282 1272   -47 A"   1319  
20 A" 903 896   -57 A"   953  
21 A" 874 867   -66 A"   933  
22 A" 521 517   -178 A"   695  
23 A" 217 216   -117 A"   333  
24 A" 122 121         
The calculated vibrational frequencies were scaled by 0.9924

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.