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

B3LYPultrafine/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 3157 3052           
2 A1 3018 2918           
3 A1 1442 1394           
4 A1 1343 1298   -17 A1   1315  
5 A1 1063 1027   -17 A1   1044  
6 A1 666 644   -34 A1   678  
7 A1 280 270   -14 A1   284  
8 A2 3087 2984           
9 A2 1412 1365           
10 A2 877 848           
11 A2 62 60           
12 B1 3089 2986           
13 B1 1440 1392           
14 B1 830 802           
15 B1 122 118   -54 B1   172  
16 B2 3155 3050           
17 B2 3009 2909           
18 B2 1413 1366           
19 B2 1324 1280           
20 B2 923 892           
21 B2 704 681           
The calculated vibrational frequencies were scaled by 0.9667

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.