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

Compare vibrational frequencies in CCCBDB for CH3CH2NH2 (Ethylamine)

BLYP/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3368 23 A' 3345  
2 A' 2999 14 A' 2985  
3 A' 2940 100 A' 2840  
4 A' 2927 67 A' 2860  
5 A' 1654 32 A' 1622  
6 A' 1497 10 A' 1487  
7 A' 1478 13 A' 1465  
8 A' 1400 22 A' 1378  
9 A' 1362 -35 A' 1397  
10 A' 1115 99 A' 1016  
11 A' 1010 -76 A' 1086  
12 A' 857 -35 A' 892  
13 A' 627 -146 A' 773  
14 A' 386 -17 A' 403  
15 A" 3480 68 A" 3412  
16 A" 3009 85 A" 2924  
17 A" 2973 67 A" 2906  
18 A" 1491 36 A" 1455  
19 A" 1352 114 A" 1238  
20 A" 1246 -47 A" 1293  
21 A" 984 -133 A" 1117  
22 A" 769 -47 A" 816  
23 A" 283 24 A" 259  
24 A" 251 33 A" 218  
The calculated vibrational frequencies were scaled by 0.9924

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.