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)

LSDA/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' 3754 3713   32 A'   3681  
2 A' 3038 3005   5 A'   3000  
3 A' 2906 2875   31 A'   2844  
4 A' 1439 1423   -54 A'   1477  
5 A' 1409 1394   -61 A'   1455  
6 A' 1319 1305   -40 A'   1345  
7 A' 1105 1093   33 A'   1060  
8 A' 1027 1016   -17 A'   1033  
9 A" 2956 2924   -36 A"   2960  
10 A" 1416 1401   -76 A"   1477  
11 A" 1127 1115   -50 A"   1165  
12 A" 301 298   98 A"   200  
The calculated vibrational frequencies were scaled by 0.9891

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.