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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' 3286 -59 A' 3345  
2 A' 3000 15 A' 2985  
3 A' 2921 81 A' 2840  
4 A' 2915 55 A' 2860  
5 A' 1629 7 A' 1622  
6 A' 1471 -16 A' 1487  
7 A' 1449 -16 A' 1465  
8 A' 1363 -15 A' 1378  
9 A' 1323 -74 A' 1397  
10 A' 1130 114 A' 1016  
11 A' 1037 -49 A' 1086  
12 A' 873 -19 A' 892  
13 A' 625 -148 A' 773  
14 A' 375 -28 A' 403  
15 A" 3389 -23 A" 3412  
16 A" 3003 79 A" 2924  
17 A" 2959 53 A" 2906  
18 A" 1472 17 A" 1455  
19 A" 1336 98 A" 1238  
20 A" 1235 -58 A" 1293  
21 A" 975 -142 A" 1117  
22 A" 755 -61 A" 816  
23 A" 304 45 A" 259  
24 A" 263 45 A" 218  
The calculated vibrational frequencies were scaled by 0.982

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.