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Compare vibrational frequencies in CCCBDB for CH3OH (Methyl alcohol)

PBEPBEultrafine/cc-pVDZ

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' 3669 3648   -33 A'   3681  
2 A' 3040 3023   23 A'   3000  
3 A' 2891 2874   30 A'   2844  
4 A' 1438 1430   -47 A'   1477  
5 A' 1417 1409   -46 A'   1455  
6 A' 1342 1334   -11 A'   1345  
7 A' 1069 1063   3 A'   1060  
8 A' 1029 1023   -10 A'   1033  
9 A" 2936 2919   -41 A"   2960  
10 A" 1414 1406   -71 A"   1477  
11 A" 1117 1111   -54 A"   1165  
12 A" 337 335   135 A"   200  
The calculated vibrational frequencies were scaled by 0.9942

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.