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

B1B95/6-31+G**

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 3212 3072           
2 A1 3056 2923           
3 A1 1445 1382           
4 A1 1358 1299   -16 A1   1315  
5 A1 1072 1025   -19 A1   1044  
6 A1 703 673   -5 A1   678  
7 A1 281 269   -15 A1   284  
8 A2 3138 3002           
9 A2 1406 1345           
10 A2 883 845           
11 A2 14i 13i           
12 B1 3140 3003           
13 B1 1436 1373           
14 B1 839 802           
15 B1 119 113   -59 B1   172  
16 B2 3210 3071           
17 B2 3046 2914           
18 B2 1412 1351           
19 B2 1336 1278           
20 B2 930 890           
21 B2 742 710           
The calculated vibrational frequencies were scaled by 0.9566

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.