return to home page

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

Compare vibrational frequencies in CCCBDB for CH3CH2Cl (Ethyl chloride)

mPW1PW91/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3104 137 A' 2967  
2 A' 2981 35 A' 2946  
3 A' 2956 75 A' 2881  
4 A' 1482 19 A' 1463  
5 A' 1443 -5 A' 1448  
6 A' 1386 1 A' 1385  
7 A' 1260 -29 A' 1289  
8 A' 1038 -43 A' 1081  
9 A' 960 -14 A' 974  
10 A' 695 18 A' 677  
11 A' 294 -42 A' 336  
12 A" 3120 106 A" 3014  
13 A" 3087 101 A" 2986  
14 A" 1472 24 A" 1448  
15 A" 1207 -44 A" 1251  
16 A" 1017 43 A" 974  
17 A" 742 -44 A" 786  
18 A" 207 -44 A" 251  
The calculated vibrational frequencies were scaled by 0.8789

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.