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

Compare vibrational frequencies in CCCBDB for C2H5Br (Ethyl bromide)

MP2/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3018 30 A' 2988  
2 A' 3018 81 A' 2937  
3 A' 2933 53 A' 2880  
4 A' 2988 1537 A' 1451  
5 A' 1462 11 A' 1451  
6 A' 2934 1548 A' 1386  
7 A' 1255 3 A' 1252  
8 A' 1473 412 A' 1061  
9 A' 955 -9 A' 964  
10 A' 1462 879 A' 583  
11 A' 282 -8 A' 290  
12 A' 1387 -1631 A" 3018  
13 A" 3035 47 A" 2988  
14 A' 1255 -196 A" 1451  
15 A" 1238 -10 A" 1248  
16 A' 1058 94 A" 964  
17 A" 750 -20 A" 770  
18 A' 955 708 A" 247  
19 A' 560        
20 A' 560        
21 A' 282        
22 A' 282        
23 A" 3060        
24 A" 3060        
25 A" 3035        
26 A" 3035        
27 A" 1462        
28 A" 1462        
29 A" 1238        
30 A" 1238        
31 A" 1012        
32 A" 1012        
33 A" 750        
34 A" 750        
35 A" 262        
36 A" 262        
The calculated vibrational frequencies were scaled by 0.943

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.