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Compare vibrational frequencies in CCCBDB for CH3OCHO (methyl formate)

BLYP/6-31G*

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' 3105 3080   35 A'   3045  
2 A' 2998 2973   4 A'   2969  
3 A' 2967 2943   0 A'   2943  
4 A' 1749 1735   -19 A'   1754  
5 A' 1484 1472   18 A'   1454  
6 A' 1440 1428   -17 A'   1445  
7 A' 1370 1359   -12 A'   1371  
8 A' 1182 1172   -35 A'   1207  
9 A' 1133 1124   -42 A'   1166  
10 A' 888 880   -45 A'   925  
11 A' 747 741   -26 A'   767  
12 A' 288 286   -32 A'   318  
13 A" 3068 3043   31 A"   3012  
14 A" 1472 1461   18 A"   1443  
15 A" 1143 1134   -34 A"   1168  
16 A" 982 974   -58 A"   1032  
17 A" 344 341   9 A"   332  
18 A" 107 106   -24 A"   130  
The calculated vibrational frequencies were scaled by 0.9919

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.