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

B1B95/6-31G

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 3254 3103           
2 A1 3083 2940           
3 A1 1483 1414           
4 A1 1413 1347   32 A1   1315  
5 A1 1104 1053   9 A1   1044  
6 A1 620 591   -87 A1   678  
7 A1 251 239   -45 A1   284  
8 A2 3182 3034           
9 A2 1455 1387           
10 A2 949 905           
11 A2 49i 46i           
12 B1 3182 3035           
13 B1 1479 1411           
14 B1 914 871           
15 B1 83 79   -93 B1   172  
16 B2 3251 3101           
17 B2 3076 2933           
18 B2 1452 1385           
19 B2 1394 1329           
20 B2 986 940           
21 B2 656 626           
The calculated vibrational frequencies were scaled by 0.9537

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.