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

PBEPBEultrafine/aug-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 3091 3057           
2 A1 2948 2915           
3 A1 1385 1370           
4 A1 1276 1262   -53 A1   1315  
5 A1 1022 1011   -33 A1   1044  
6 A1 678 670   -8 A1   678  
7 A1 276 273   -11 A1   284  
8 A2 3012 2979           
9 A2 1344 1329           
10 A2 835 826           
11 A2 55 54           
12 B1 3014 2981           
13 B1 1378 1362           
14 B1 786 777           
15 B1 113 112   -60 B1   172  
16 B2 3090 3056           
17 B2 2937 2904           
18 B2 1352 1337           
19 B2 1256 1242           
20 B2 880 871           
21 B2 713 705           
The calculated vibrational frequencies were scaled by 0.9888

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.