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 CH3OH (Methyl alcohol)

CISD/daug-cc-pVTZ

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' 3995 3995   314 A'   3681  
2 A' 3210 3210   210 A'   3000  
3 A' 3095 3095   251 A'   2844  
4 A' 1567 1567   90 A'   1477  
5 A' 1535 1535   80 A'   1455  
6 A' 1418 1418   73 A'   1345  
7 A' 1127 1127   67 A'   1060  
8 A' 1101 1101   68 A'   1033  
9 A" 3153 3153   193 A"   2960  
10 A" 1557 1557   80 A"   1477  
11 A" 1219 1219   54 A"   1165  
12 A" 294 294   94 A"   200  
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.