return to home page

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

Compare vibrational frequencies in CCCBDB for CH3CH2Cl (Ethyl chloride)

B1B95/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3097 130 A' 2967  
2 A' 2973 27 A' 2946  
3 A' 2950 69 A' 2881  
4 A' 1476 13 A' 1463  
5 A' 1438 -10 A' 1448  
6 A' 1379 -6 A' 1385  
7 A' 1253 -36 A' 1289  
8 A' 1034 -47 A' 1081  
9 A' 956 -18 A' 974  
10 A' 693 16 A' 677  
11 A' 291 -45 A' 336  
12 A" 3113 99 A" 3014  
13 A" 3079 93 A" 2986  
14 A" 1465 17 A" 1448  
15 A" 1201 -50 A" 1251  
16 A" 1012 38 A" 974  
17 A" 739 -47 A" 786  
18 A" 209 -42 A" 251  
The calculated vibrational frequencies were scaled by 0.883

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.