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

Compare vibrational frequencies in CCCBDB for C2H5CN (ethyl cyanide)

B3LYP/6-31G(2df,p)

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1   -3001 A' 3001  
2   -2955 A' 2955  
3   -2900 A' 2900  
4   -2254 A' 2254  
5   -1465 A' 1465  
6   -1433 A' 1433  
7   -1387 A' 1387  
8   -1319 A' 1319  
9   -1077 A' 1077  
10   -1005 A' 1005  
11   -836 A' 836  
12   -545 A' 545  
13   -226 A' 226  
14   -3001 A" 3001  
15   -2849 A" 2849  
16   -1465 A" 1465  
17   -1256 A" 1256  
18   -1022 A" 1022  
19   -786 A" 786  
20   -378 A" 378  
21   -222 A" 222  
The calculated vibrational frequencies were scaled by 0.965

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.