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

Compare vibrational frequencies in CCCBDB for CH3NH2 (methyl amine)

LSDA/6-31G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3377 16 A' 3361  
2 A' 2955 -6 A' 2961  
3 A' 2835 15 A' 2820  
4 A' 1576 -47 A' 1623  
5 A' 1420 -53 A' 1473  
6 A' 1381 -49 A' 1430  
7 A' 1125 -5 A' 1130  
8 A' 1076 32 A' 1044  
9 A' 785 5 A' 780  
10 A" 3467 40 A" 3427  
11 A" 3002 17 A" 2985  
12 A" 1439 -46 A" 1485  
13 A" 1276 -59 A" 1335  
14 A" 933   A"   1195 assignment questionable
15 A" 326 58 A" 268  
The calculated vibrational frequencies were scaled by 0.9813

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.