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

Compare vibrational frequencies in CCCBDB for CH3OCHO (methyl formate)

MP2/LANL2DZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3104 59 A' 3045  
2 A' 3039 70 A' 2969  
3 A' 2949 6 A' 2943  
4 A' 1537 -217 A' 1754  
5 A' 1477 23 A' 1454  
6 A' 1422 -23 A' 1445  
7 A' 1325 -46 A' 1371  
8 A' 1153 -54 A' 1207  
9 A' 1084 -82 A' 1166  
10 A' 817 -108 A' 925  
11 A' 691 -76 A' 767  
12 A' 263 -55 A' 318  
13 A" 3061 49 A" 3012  
14 A" 1467 24 A" 1443  
15 A" 1118 -50 A" 1168  
16 A" 948 -84 A" 1032  
17 A" 320 -12 A" 332  
18 A" 117 -13 A" 130  
The calculated vibrational frequencies were scaled by 0.9631

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.