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

Compare vibrational frequencies in CCCBDB for CH3CH2NH2 (Ethylamine)

HF/LANL2DZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3413 68 A' 3345  
2 A' 2941 -44 A' 2985  
3 A' 2906 66 A' 2840  
4 A' 2864 4 A' 2860  
5 A' 1649 27 A' 1622  
6 A' 1488 1 A' 1487  
7 A' 1476 11 A' 1465  
8 A' 1403 25 A' 1378  
9 A' 1367 -30 A' 1397  
10 A' 1116 100 A' 1016  
11 A' 1041 -45 A' 1086  
12 A' 861 -31 A' 892  
13 A' 587 -186 A' 773  
14 A' 384 -19 A' 403  
15 A" 3525 113 A" 3412  
16 A" 2959 35 A" 2924  
17 A" 2931 25 A" 2906  
18 A" 1475 20 A" 1455  
19 A" 1338 100 A" 1238  
20 A" 1243 -50 A" 1293  
21 A" 962 -155 A" 1117  
22 A" 762 -54 A" 816  
23 A" 246 -13 A" 259  
24 A" 208 -10 A" 218  
The calculated vibrational frequencies were scaled by 0.8999

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.