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

Compare vibrational frequencies in CCCBDB for CH3NH2 (methyl amine)

QCISD/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3378 17 A' 3361  
2 A' 2938 -23 A' 2961  
3 A' 2836 16 A' 2820  
4 A' 1683 60 A' 1623  
5 A' 1490 17 A' 1473  
6 A' 1451 21 A' 1430  
7 A' 1138 8 A' 1130  
8 A' 1024 -20 A' 1044  
9 A' 715 -65 A' 780  
10 A" 3483 56 A" 3427  
11 A" 2981 -4 A" 2985  
12 A" 1511 26 A" 1485  
13 A" 1325 -10 A" 1335  
14 A" 948   A"   1195 assignment questionable
15 A" 303 35 A" 268  
The calculated vibrational frequencies were scaled by 0.9636

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.