return to home page

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

Compare vibrational frequencies in CCCBDB for CH3NH2 (methyl amine)

PBEPBE/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3361 -0 A' 3361  
2 A' 2961 0 A' 2961  
3 A' 2842 22 A' 2820  
4 A' 1659 36 A' 1623  
5 A' 1452 -21 A' 1473  
6 A' 1411 -19 A' 1430  
7 A' 1141 11 A' 1130  
8 A' 1036 -8 A' 1044  
9 A' 845 65 A' 780  
10 A" 3439 12 A" 3427  
11 A" 3001 16 A" 2985  
12 A" 1475 -10 A" 1485  
13 A" 1320 -15 A" 1335  
14 A" 955   A"   1195 assignment questionable
15 A" 329 61 A" 268  
The calculated vibrational frequencies were scaled by 0.9896

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.