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

Compare vibrational frequencies in CCCBDB for CH3CH2Cl (Ethyl chloride)

BLYP/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3029 62 A' 2967  
2 A' 3015 69 A' 2946  
3 A' 2943 62 A' 2881  
4 A' 1498 35 A' 1463  
5 A' 1481 33 A' 1448  
6 A' 1414 29 A' 1385  
7 A' 1276 -13 A' 1289  
8 A' 1064 -17 A' 1081  
9 A' 962 -12 A' 974  
10 A' 555 -122 A' 677  
11 A' 308 -28 A' 336  
12 A" 3096 82 A" 3014  
13 A" 3046 60 A" 2986  
14 A" 1477 29 A" 1448  
15 A" 1248 -3 A" 1251  
16 A" 1033 59 A" 974  
17 A" 787 1 A" 786  
18 A" 247 -4 A" 251  
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.