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Compare vibrational frequencies in CCCBDB for CH3OCHO (methyl formate)

BLYP/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' 3085 3065   20 A'   3045  
2 A' 2997 2977   8 A'   2969  
3 A' 2972 2953   10 A'   2943  
4 A' 1661 1650   -104 A'   1754  
5 A' 1517 1507   53 A'   1454  
6 A' 1403 1394   -51 A'   1445  
7 A' 1358 1349   -22 A'   1371  
8 A' 1147 1140   -67 A'   1207  
9 A' 1052 1046   -120 A'   1166  
10 A' 832 827   -98 A'   925  
11 A' 713 709   -58 A'   767  
12 A' 320 318   -0 A'   318  
13 A" 3077 3057   45 A"   3012  
14 A" 1528 1518   75 A"   1443  
15 A" 1111 1104   -64 A"   1168  
16 A" 982 975   -57 A"   1032  
17 A" 320 318   -14 A"   332  
18 A" 91 90   -40 A"   130  
The calculated vibrational frequencies were scaled by 0.9935

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.