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

Compare vibrational frequencies in CCCBDB for CH3CH2NH2 (Ethylamine)

mPW1PW91/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3404 59 A' 3345  
2 A' 2978 -7 A' 2985  
3 A' 2909 69 A' 2840  
4 A' 2893 33 A' 2860  
5 A' 1631 9 A' 1622  
6 A' 1469 -18 A' 1487  
7 A' 1455 -10 A' 1465  
8 A' 1378 -0 A' 1378  
9 A' 1345 -52 A' 1397  
10 A' 1120 104 A' 1016  
11 A' 1038 -48 A' 1086  
12 A' 867 -25 A' 892  
13 A' 567 -206 A' 773  
14 A' 383 -20 A' 403  
15 A" 3520 108 A" 3412  
16 A" 2983 59 A" 2924  
17 A" 2948 42 A" 2906  
18 A" 1462 7 A" 1455  
19 A" 1331 93 A" 1238  
20 A" 1227 -66 A" 1293  
21 A" 964 -153 A" 1117  
22 A" 755 -61 A" 816  
23 A" 264 5 A" 259  
24 A" 237 19 A" 218  
The calculated vibrational frequencies were scaled by 0.9466

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.