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

Compare vibrational frequencies in CCCBDB for CH3OCHO (methyl formate)

LSDA/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3066 21 A' 3045  
2 A' 2944 -25 A' 2969  
3 A' 2915 -28 A' 2943  
4 A' 1777 23 A' 1754  
5 A' 1405 -49 A' 1454  
6 A' 1376 -69 A' 1445  
7 A' 1309 -62 A' 1371  
8 A' 1208 1 A' 1207  
9 A' 1124 -42 A' 1166  
10 A' 959 34 A' 925  
11 A' 761 -6 A' 767  
12 A' 300 -18 A' 318  
13 A" 3018 6 A" 3012  
14 A" 1384 -59 A" 1443  
15 A" 1114 -54 A" 1168  
16 A" 979 -53 A" 1032  
17 A" 362 30 A" 332  
18 A" 104 -26 A" 130  
The calculated vibrational frequencies were scaled by 0.9885

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.