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)

B3LYP/CEP-121G

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' 3658 3565   -116 A'   3681  
2 A' 3120 3040   40 A'   3000  
3 A' 2960 2884   40 A'   2844  
4 A' 1511 1473   -4 A'   1477  
5 A' 1484 1446   -9 A'   1455  
6 A' 1332 1298   -47 A'   1345  
7 A' 1049 1022   -38 A'   1060  
8 A' 988 963   -70 A'   1033  
9 A" 3034 2956   -4 A"   2960  
10 A" 1504 1466   -11 A"   1477  
11 A" 1137 1108   -57 A"   1165  
12 A" 329 321   121 A"   200  
The calculated vibrational frequencies were scaled by 0.9745

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.