return to home page

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

Compare vibrational frequencies in CCCBDB for CH3NH2 (methyl amine)

MP2/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3382 21 A' 3361  
2 A' 2979 18 A' 2961  
3 A' 2882 62 A' 2820  
4 A' 1663 40 A' 1623  
5 A' 1465 -8 A' 1473  
6 A' 1425 -5 A' 1430  
7 A' 1153 23 A' 1130  
8 A' 1040 -4 A' 1044  
9 A' 867 87 A' 780  
10 A" 3472 45 A" 3427  
11 A" 3020 35 A" 2985  
12 A" 1484 -1 A" 1485  
13 A" 1324 -11 A" 1335  
14 A" 949   A"   1195 assignment questionable
15 A" 324 56 A" 268  
The calculated vibrational frequencies were scaled by 0.9503

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.