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

M06-2X/STO-3G

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 3558 3558           
2 A1 3354 3354           
3 A1 1604 1604           
4 A1 1506 1506   191 A1   1315  
5 A1 1153 1153   109 A1   1044  
6 A1 805 805   127 A1   678  
7 A1 300 300   16 A1   284  
8 A2 3510 3510           
9 A2 1600 1600           
10 A2 1012 1012           
11 A2 35i 35i           
12 B1 3511 3511           
13 B1 1610 1610           
14 B1 986 986           
15 B1 107 107   -65 B1   172  
16 B2 3555 3555           
17 B2 3346 3346           
18 B2 1587 1587           
19 B2 1481 1481           
20 B2 1048 1048           
21 B2 838 838           
The calculated vibrational frequencies were scaled by 1

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.