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

Compare vibrational frequencies in CCCBDB for CH3OCHO (methyl formate)

HF/SDD

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3056 11 A' 3045  
2 A' 3040 71 A' 2969  
3 A' 2931 -12 A' 2943  
4 A' 1660 -94 A' 1754  
5 A' 1483 29 A' 1454  
6 A' 1447 2 A' 1445  
7 A' 1360 -11 A' 1371  
8 A' 1206 -1 A' 1207  
9 A' 1161 -5 A' 1166  
10 A' 866 -59 A' 925  
11 A' 724 -43 A' 767  
12 A' 262 -56 A' 318  
13 A" 3020 8 A" 3012  
14 A" 1478 35 A" 1443  
15 A" 1151 -17 A" 1168  
16 A" 1034 2 A" 1032  
17 A" 301 -31 A" 332  
18 A" 116 -14 A" 130  
The calculated vibrational frequencies were scaled by 0.9004

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.