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

Compare vibrational frequencies in CCCBDB for CH3CH2NH2 (Ethylamine)

LSDA/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3291 -54 A' 3345  
2 A' 3005 20 A' 2985  
3 A' 2926 86 A' 2840  
4 A' 2920 60 A' 2860  
5 A' 1631 9 A' 1622  
6 A' 1474 -13 A' 1487  
7 A' 1451 -14 A' 1465  
8 A' 1365 -13 A' 1378  
9 A' 1325 -72 A' 1397  
10 A' 1132 116 A' 1016  
11 A' 1039 -47 A' 1086  
12 A' 875 -17 A' 892  
13 A' 626 -147 A' 773  
14 A' 376 -27 A' 403  
15 A" 3394 -18 A" 3412  
16 A" 3008 84 A" 2924  
17 A" 2964 58 A" 2906  
18 A" 1474 19 A" 1455  
19 A" 1338 100 A" 1238  
20 A" 1237 -56 A" 1293  
21 A" 977 -140 A" 1117  
22 A" 756 -60 A" 816  
23 A" 304 45 A" 259  
24 A" 264 46 A" 218  
The calculated vibrational frequencies were scaled by 0.9836

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.