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

B1B95/6-311G*

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 3202 3069           
2 A1 3052 2926           
3 A1 1457 1397           
4 A1 1369 1312   -3 A1   1315  
5 A1 1080 1035   -9 A1   1044  
6 A1 699 670   -8 A1   678  
7 A1 281 269   -15 A1   284  
8 A2 3128 2999           
9 A2 1420 1361           
10 A2 892 855           
11 A2 6i 5i           
12 B1 3130 3000           
13 B1 1452 1392           
14 B1 849 814           
15 B1 120 115   -57 B1   172  
16 B2 3200 3068           
17 B2 3043 2917           
18 B2 1424 1365           
19 B2 1345 1289           
20 B2 937 899           
21 B2 735 705           
The calculated vibrational frequencies were scaled by 0.9586

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.