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

B2PLYP=FULLultrafine/Def2TZVPP

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 3186 3186           
2 A1 3043 3043           
3 A1 1455 1455           
4 A1 1358 1358   43 A1   1315  
5 A1 1069 1069   25 A1   1044  
6 A1 687 687   9 A1   678  
7 A1 283 283   -1 A1   284  
8 A2 3121 3121           
9 A2 1430 1430           
10 A2 882 882           
11 A2 64 64           
12 B1 3123 3123           
13 B1 1456 1456           
14 B1 833 833           
15 B1 136 136   -36 B1   172  
16 B2 3184 3184           
17 B2 3036 3036           
18 B2 1427 1427           
19 B2 1338 1338           
20 B2 926 926           
21 B2 729 729           
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.