return to home page

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

Compare vibrational frequencies in CCCBDB for C2H5Br (Ethyl bromide)

HF/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 2967 -21 A' 2988  
2 A' 2944 7 A' 2937  
3 A' 2944 64 A' 2880  
4 A' 1475 24 A' 1451  
5 A' 2884 1433 A' 1451  
6 A' 1406 20 A' 1386  
7 A' 1475 223 A' 1252  
8 A' 1053 -8 A' 1061  
9 A' 1471 507 A' 964  
10 A' 540 -43 A' 583  
11 A' 1406 1116 A' 290  
12 A" 3026 8 A" 3018  
13 A' 1271 -1717 A" 2988  
14 A" 1466 15 A" 1451  
15 A' 1053 -195 A" 1248  
16 A" 1018 54 A" 964  
17 A' 941 171 A" 770  
18 A" 249 2 A" 247  
19 A' 539        
20 A' 539        
21 A' 278        
22 A' 278        
23 A" 3026        
24 A" 3026        
25 A" 2967        
26 A" 2967        
27 A" 1466        
28 A" 1466        
29 A" 1245        
30 A" 1245        
31 A" 1018        
32 A" 1018        
33 A" 749        
34 A" 749        
35 A" 249        
36 A" 249        
The calculated vibrational frequencies were scaled by 0.8985

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.