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Compare vibrational frequencies in CCCBDB for CH3OCHO (methyl formate)

B3LYP/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' 3214 3092   47 A'   3045  
2 A' 3136 3017   48 A'   2969  
3 A' 3082 2965   22 A'   2943  
4 A' 1712 1647   -107 A'   1754  
5 A' 1534 1475   21 A'   1454  
6 A' 1485 1428   -17 A'   1445  
7 A' 1401 1348   -23 A'   1371  
8 A' 1209 1163   -44 A'   1207  
9 A' 1162 1117   -49 A'   1166  
10 A' 880 847   -78 A'   925  
11 A' 750 721   -46 A'   767  
12 A' 280 269   -49 A'   318  
13 A" 3168 3048   36 A"   3012  
14 A" 1524 1466   23 A"   1443  
15 A" 1166 1121   -47 A"   1168  
16 A" 1021 982   -50 A"   1032  
17 A" 340 327   -5 A"   332  
18 A" 89 86   -44 A"   130  
The calculated vibrational frequencies were scaled by 0.962

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.