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Compare vibrational frequencies in CCCBDB for CH3SCH3+ (dimethyl sulfide cation)

B2PLYP=FULLultrafine/6-31G(2df,p)

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 3206 3206           
2 A1 3058 3058           
3 A1 1456 1456           
4 A1 1358 1358   43 A1   1315  
5 A1 1071 1071   27 A1   1044  
6 A1 689 689   11 A1   678  
7 A1 284 284   -0 A1   284  
8 A2 3144 3144           
9 A2 1430 1430           
10 A2 885 885           
11 A2 78 78           
12 B1 3145 3145           
13 B1 1458 1458           
14 B1 836 836           
15 B1 137 137   -35 B1   172  
16 B2 3204 3204           
17 B2 3051 3051           
18 B2 1427 1427           
19 B2 1337 1337           
20 B2 929 929           
21 B2 731 731           
The calculated vibrational frequencies were scaled by 1

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.