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

PBEPBEultrafine/cc-pVTZ

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 3093 3072           
2 A1 2949 2928           
3 A1 1387 1377           
4 A1 1278 1269   -46 A1   1315  
5 A1 1022 1015   -29 A1   1044  
6 A1 679 674   -4 A1   678  
7 A1 276 274   -10 A1   284  
8 A2 3014 2993           
9 A2 1345 1336           
10 A2 835 829           
11 A2 49 48           
12 B1 3016 2995           
13 B1 1378 1369           
14 B1 786 781           
15 B1 110 109   -63 B1   172  
16 B2 3092 3071           
17 B2 2938 2918           
18 B2 1354 1344           
19 B2 1258 1249           
20 B2 881 875           
21 B2 714 709           
The calculated vibrational frequencies were scaled by 0.9931

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.