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Compare vibrational frequencies in CCCBDB for CH3OCHO (methyl formate)

M06-2X/aug-cc-pVTZ

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' 3196 3054   9 A'   3045  
2 A' 3127 2989   20 A'   2969  
3 A' 3078 2942   -1 A'   2943  
4 A' 1846 1764   10 A'   1754  
5 A' 1504 1438   -16 A'   1454  
6 A' 1479 1414   -31 A'   1445  
7 A' 1416 1354   -17 A'   1371  
8 A' 1270 1214   7 A'   1207  
9 A' 1208 1154   -12 A'   1166  
10 A' 983 940   15 A'   925  
11 A' 792 757   -10 A'   767  
12 A' 323 309   -9 A'   318  
13 A" 3151 3011   -1 A"   3012  
14 A" 1503 1437   -6 A"   1443  
15 A" 1185 1132   -36 A"   1168  
16 A" 1058 1011   -21 A"   1032  
17 A" 336 321   -11 A"   332  
18 A" 205 196   66 A"   130  
The calculated vibrational frequencies were scaled by 0.9557

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.