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Compare vibrational frequencies in CCCBDB for CH3SCH3 (Dimethyl sulfide)

CCSD=FULL/TZVP

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 A1 3179 3012   15 A1   2997  
2 A1 3074 2913   -12 A1   2925  
3 A1 1512 1432   -15 A1   1447  
4 A1 1421 1347   10 A1   1337  
5 A1 1076 1019   -11 A1   1030  
6 A1 717 679   -16 A1   695  
7 A1 269 255   -25 A1   280  
8 A2 3162 2996   26 A2   2970  
9 A2 1472 1395   -32 A2   1427  
10 A2 968 917   -29 A2   946  
11 A2 130 124   -51 A2   175  
12 B1 3156 2990   20 B1   2970 B1 B2 switched
13 B1 1483 1405   -34 B1   1439  
14 B1 1016 962   -11 B1   973  
15 B1 182 172   -11 B1   183  
16 B2 3179 3013   14 B2   2999 B1 B2 switched
17 B2 3076 2915   -4 B2   2919  
18 B2 1499 1421   -21 B2   1442  
19 B2 1394 1321   6 B2   1315  
20 B2 938 888   -15 B2   903  
21 B2 768 728   -14 B2   742  
The calculated vibrational frequencies were scaled by 0.9475

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.