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Compare vibrational frequencies in CCCBDB for CH3OCHO (methyl formate)

PBEPBE/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' 3097 3075   30 A'   3045  
2 A' 2985 2964   -5 A'   2969  
3 A' 2948 2928   -15 A'   2943  
4 A' 1749 1737   -17 A'   1754  
5 A' 1445 1435   -19 A'   1454  
6 A' 1408 1398   -47 A'   1445  
7 A' 1341 1332   -39 A'   1371  
8 A' 1174 1166   -41 A'   1207  
9 A' 1130 1122   -44 A'   1166  
10 A' 907 901   -24 A'   925  
11 A' 751 746   -21 A'   767  
12 A' 290 288   -30 A'   318  
13 A" 3057 3036   24 A"   3012  
14 A" 1429 1419   -24 A"   1443  
15 A" 1129 1121   -47 A"   1168  
16 A" 986 979   -53 A"   1032  
17 A" 346 344   12 A"   332  
18 A" 104 103   -27 A"   130  
The calculated vibrational frequencies were scaled by 0.9931

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.