return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Vibrations > Vibrations

Compare vibrational frequencies in CCCBDB for CH3SH+ (Methanethiol cation)

M06-2X/3-21G*

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 A' 3186 3017           
2 A' 3010 2851           
3 A' 2654 2513           
4 A' 1488 1409           
5 A' 1406 1332   82 A'   1250  
6 A' 1140 1080           
7 A' 815 772   -10 A'   782  
8 A' 683 647   -40 A'   687  
9 A" 3072 2910           
10 A" 1467 1390           
11 A" 915 866           
12 A" 58i 55i   -233 A"   178  
The calculated vibrational frequencies were scaled by 0.9472

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.