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

Compare vibrational frequencies in CCCBDB for CH3OCHO (methyl formate)

LSDA/6-31G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3069 24 A' 3045  
2 A' 2941 -28 A' 2969  
3 A' 2922 -21 A' 2943  
4 A' 1791 37 A' 1754  
5 A' 1412 -42 A' 1454  
6 A' 1380 -65 A' 1445  
7 A' 1316 -55 A' 1371  
8 A' 1219 12 A' 1207  
9 A' 1121 -45 A' 1166  
10 A' 966 41 A' 925  
11 A' 758 -9 A' 767  
12 A' 298 -20 A' 318  
13 A" 3019 7 A" 3012  
14 A" 1393 -50 A" 1443  
15 A" 1113 -55 A" 1168  
16 A" 971 -61 A" 1032  
17 A" 365 33 A" 332  
18 A" 88 -42 A" 130  
The calculated vibrational frequencies were scaled by 0.9813

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.