return to home page

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

Compare vibrational frequencies in CCCBDB for CH3NH2 (methyl amine)

B1B95/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3441 80 A' 3361  
2 A' 2951 -10 A' 2961  
3 A' 2825 5 A' 2820  
4 A' 1637 14 A' 1623  
5 A' 1471 -2 A' 1473  
6 A' 1435 5 A' 1430  
7 A' 1118 -12 A' 1130  
8 A' 1071 27 A' 1044  
9 A' 524 -256 A' 780  
10 A" 3557 130 A" 3427  
11 A" 2999 14 A" 2985  
12 A" 1492 7 A" 1485  
13 A" 1282 -53 A" 1335  
14 A" 936   A"   1195 assignment questionable
15 A" 261 -7 A" 268  
The calculated vibrational frequencies were scaled by 0.9537

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.