return to home page

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

Compare vibrational frequencies in CCCBDB for CH3CH2NH2 (Ethylamine)

HF/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3423 78 A' 3345  
2 A' 2933 -52 A' 2985  
3 A' 2892 52 A' 2840  
4 A' 2868 8 A' 2860  
5 A' 1665 43 A' 1622  
6 A' 1502 15 A' 1487  
7 A' 1489 24 A' 1465  
8 A' 1419 41 A' 1378  
9 A' 1383 -14 A' 1397  
10 A' 1127 111 A' 1016  
11 A' 1040 -46 A' 1086  
12 A' 868 -24 A' 892  
13 A' 578 -195 A' 773  
14 A' 393 -10 A' 403  
15 A" 3531 119 A" 3412  
16 A" 2942 18 A" 2924  
17 A" 2915 9 A" 2906  
18 A" 1490 35 A" 1455  
19 A" 1357 119 A" 1238  
20 A" 1258 -35 A" 1293  
21 A" 977 -140 A" 1117  
22 A" 770 -46 A" 816  
23 A" 254 -5 A" 259  
24 A" 226 8 A" 218  
The calculated vibrational frequencies were scaled by 0.9029

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.