return to home page

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

Compare vibrational frequencies in CCCBDB for CH3CH2NH2 (Ethylamine)

HF/SDD

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3414 69 A' 3345  
2 A' 2942 -43 A' 2985  
3 A' 2907 67 A' 2840  
4 A' 2865 5 A' 2860  
5 A' 1650 28 A' 1622  
6 A' 1489 2 A' 1487  
7 A' 1477 12 A' 1465  
8 A' 1403 25 A' 1378  
9 A' 1367 -30 A' 1397  
10 A' 1117 101 A' 1016  
11 A' 1042 -44 A' 1086  
12 A' 862 -30 A' 892  
13 A' 589 -184 A' 773  
14 A' 384 -19 A' 403  
15 A" 3526 114 A" 3412  
16 A" 2959 35 A" 2924  
17 A" 2931 25 A" 2906  
18 A" 1476 21 A" 1455  
19 A" 1339 101 A" 1238  
20 A" 1244 -49 A" 1293  
21 A" 963 -154 A" 1117  
22 A" 762 -54 A" 816  
23 A" 247 -12 A" 259  
24 A" 208 -10 A" 218  
The calculated vibrational frequencies were scaled by 0.9004

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.