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Compare vibrational frequencies in CCCBDB for CH3OCHO (methyl formate)

PBEPBE/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' 3125 3096   51 A'   3045  
2 A' 3000 2973   4 A'   2969  
3 A' 2979 2952   9 A'   2943  
4 A' 1684 1669   -85 A'   1754  
5 A' 1512 1498   44 A'   1454  
6 A' 1428 1415   -30 A'   1445  
7 A' 1345 1333   -38 A'   1371  
8 A' 1138 1127   -80 A'   1207  
9 A' 1096 1086   -80 A'   1166  
10 A' 869 861   -64 A'   925  
11 A' 729 722   -45 A'   767  
12 A' 280 277   -41 A'   318  
13 A" 3072 3044   32 A"   3012  
14 A" 1495 1482   39 A"   1443  
15 A" 1119 1108   -60 A"   1168  
16 A" 993 984   -48 A"   1032  
17 A" 343 340   8 A"   332  
18 A" 37 37   -93 A"   130  
The calculated vibrational frequencies were scaled by 0.9909

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.