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

Compare vibrational frequencies in CCCBDB for CH3CH2NH2 (Ethylamine)

B3LYP/CEP-121G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3394 49 A' 3345  
2 A' 2977 -8 A' 2985  
3 A' 2921 81 A' 2840  
4 A' 2892 32 A' 2860  
5 A' 1654 32 A' 1622  
6 A' 1484 -3 A' 1487  
7 A' 1467 2 A' 1465  
8 A' 1385 7 A' 1378  
9 A' 1350 -47 A' 1397  
10 A' 1110 94 A' 1016  
11 A' 1032 -54 A' 1086  
12 A' 856 -36 A' 892  
13 A' 621 -152 A' 773  
14 A' 380 -23 A' 403  
15 A" 3517 105 A" 3412  
16 A" 2991 67 A" 2924  
17 A" 2958 52 A" 2906  
18 A" 1474 19 A" 1455  
19 A" 1338 100 A" 1238  
20 A" 1231 -62 A" 1293  
21 A" 967 -150 A" 1117  
22 A" 758 -58 A" 816  
23 A" 254 -5 A" 259  
24 A" 229 11 A" 218  
The calculated vibrational frequencies were scaled by 0.9745

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.