return to home page

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

Compare vibrational frequencies in CCCBDB for CH3NH2 (methyl amine)

QCISD/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3269 -92 A' 3361  
2 A' 2961 -0 A' 2961  
3 A' 2860 40 A' 2820  
4 A' 1698 75 A' 1623  
5 A' 1529 56 A' 1473  
6 A' 1461 31 A' 1430  
7 A' 1155 25 A' 1130  
8 A' 993 -51 A' 1044  
9 A' 779 -1 A' 780  
10 A" 3357 -70 A" 3427  
11 A" 2998 13 A" 2985  
12 A" 1551 66 A" 1485  
13 A" 1343 8 A" 1335  
14 A" 962   A"   1195 assignment questionable
15 A" 324 56 A" 268  
The calculated vibrational frequencies were scaled by 0.9692

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.