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Compare vibrational frequencies in CCCBDB for CH3OCHO (methyl formate)

PBEPBE/6-311G*

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' 3110 3077   32 A'   3045  
2 A' 2991 2960   -9 A'   2969  
3 A' 2957 2926   -17 A'   2943  
4 A' 1764 1746   -8 A'   1754  
5 A' 1466 1450   -4 A'   1454  
6 A' 1425 1410   -35 A'   1445  
7 A' 1353 1339   -32 A'   1371  
8 A' 1185 1173   -34 A'   1207  
9 A' 1137 1125   -41 A'   1166  
10 A' 911 902   -23 A'   925  
11 A' 758 750   -17 A'   767  
12 A' 292 289   -29 A'   318  
13 A" 3066 3034   22 A"   3012  
14 A" 1451 1436   -7 A"   1443  
15 A" 1141 1129   -39 A"   1168  
16 A" 979 969   -63 A"   1032  
17 A" 351 347   15 A"   332  
18 A" 106 105   -25 A"   130  
The calculated vibrational frequencies were scaled by 0.9896

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.