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

Compare vibrational frequencies in CCCBDB for CH3CH2Cl (Ethyl chloride)

BLYP/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3119 152 A' 2967  
2 A' 2996 50 A' 2946  
3 A' 2975 94 A' 2881  
4 A' 1510 47 A' 1463  
5 A' 1465 17 A' 1448  
6 A' 1403 18 A' 1385  
7 A' 1264 -25 A' 1289  
8 A' 1036 -45 A' 1081  
9 A' 947 -27 A' 974  
10 A' 670 -7 A' 677  
11 A' 292 -44 A' 336  
12 A" 3140 126 A" 3014  
13 A" 3103 117 A" 2986  
14 A" 1498 50 A" 1448  
15 A" 1218 -33 A" 1251  
16 A" 1021 47 A" 974  
17 A" 752 -34 A" 786  
18 A" 205 -46 A" 251  
The calculated vibrational frequencies were scaled by 0.9252

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.