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Compare vibrational frequencies in CCCBDB for CH3OCHO (methyl formate)

B3LYP/STO-3G

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' 3459 3087   42 A'   3045  
2 A' 3263 2912   -57 A'   2969  
3 A' 3237 2889   -54 A'   2943  
4 A' 1852 1653   -101 A'   1754  
5 A' 1648 1471   17 A'   1454  
6 A' 1559 1391   -54 A'   1445  
7 A' 1426 1273   -98 A'   1371  
8 A' 1219 1088   -119 A'   1207  
9 A' 1217 1086   -80 A'   1166  
10 A' 981 875   -50 A'   925  
11 A' 726 648   -119 A'   767  
12 A' 294 263   -55 A'   318  
13 A" 3418 3050   38 A"   3012  
14 A" 1632 1456   13 A"   1443  
15 A" 1177 1050   -118 A"   1168  
16 A" 936 835   -197 A"   1032  
17 A" 325 290   -42 A"   332  
18 A" 91 82   -48 A"   130  
The calculated vibrational frequencies were scaled by 0.8924

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.