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

Compare vibrational frequencies in CCCBDB for CH3OCHO (methyl formate)

QCISD/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 2998 -47 A' 3045  
2 A' 2923 -46 A' 2969  
3 A' 2861 -82 A' 2943  
4 A' 1713 -41 A' 1754  
5 A' 1538 84 A' 1454  
6 A' 1476 31 A' 1445  
7 A' 1430 59 A' 1371  
8 A' 1199 -8 A' 1207  
9 A' 1057 -109 A' 1166  
10 A' 940 15 A' 925  
11 A' 606 -161 A' 767  
12 A' 358 40 A' 318  
13 A" 3026 14 A" 3012  
14 A" 1516 73 A" 1443  
15 A" 1131 -37 A" 1168  
16 A" 1024 -8 A" 1032  
17 A" 169 -163 A" 332  
18 A" 30 -100 A" 130  
The calculated vibrational frequencies were scaled by 0.9692

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.