return to home page

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

Compare vibrational frequencies in CCCBDB for CH3NH2 (methyl amine)

LSDA/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3395 34 A' 3361  
2 A' 2957 -4 A' 2961  
3 A' 2852 32 A' 2820  
4 A' 1570 -53 A' 1623  
5 A' 1406 -67 A' 1473  
6 A' 1368 -62 A' 1430  
7 A' 1118 -12 A' 1130  
8 A' 1074 30 A' 1044  
9 A' 776 -4 A' 780  
10 A" 3477 50 A" 3427  
11 A" 2999 14 A" 2985  
12 A" 1427 -58 A" 1485  
13 A" 1276 -59 A" 1335  
14 A" 930   A"   1195 assignment questionable
15 A" 299 31 A" 268  
The calculated vibrational frequencies were scaled by 0.9885

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.