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

Compare vibrational frequencies in CCCBDB for CH3NH2 (methyl amine)

BLYP/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3068 -293 A' 3361  
2 A' 3029 68 A' 2961  
3 A' 2916 96 A' 2820  
4 A' 1674 51 A' 1623  
5 A' 1506 33 A' 1473  
6 A' 1418 -12 A' 1430  
7 A' 1170 40 A' 1130  
8 A' 976 -68 A' 1044  
9 A' 839 59 A' 780  
10 A" 3207 -220 A" 3427  
11 A" 3109 124 A" 2985  
12 A" 1518 33 A" 1485  
13 A" 1344 9 A" 1335  
14 A" 927   A"   1195 assignment questionable
15 A" 316 48 A" 268  
The calculated vibrational frequencies were scaled by 0.9252

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.