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IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for CH3OCHO (methyl formate)

B3PW91/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3093 48 A' 3045  
2 A' 3016 47 A' 2969  
3 A' 2958 15 A' 2943  
4 A' 1655 -99 A' 1754  
5 A' 1468 14 A' 1454  
6 A' 1423 -22 A' 1445  
7 A' 1342 -29 A' 1371  
8 A' 1165 -42 A' 1207  
9 A' 1124 -42 A' 1166  
10 A' 862 -63 A' 925  
11 A' 723 -44 A' 767  
12 A' 268 -50 A' 318  
13 A" 3048 36 A" 3012  
14 A" 1459 16 A" 1443  
15 A" 1120 -48 A" 1168  
16 A" 983 -49 A" 1032  
17 A" 330 -2 A" 332  
18 A" 81 -49 A" 130  
The calculated vibrational frequencies were scaled by 0.9577

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.