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

Compare vibrational frequencies in CCCBDB for C2H5Br (Ethyl bromide)

HF/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 2961 -27 A' 2988  
2 A' 2961 24 A' 2937  
3 A' 2941 61 A' 2880  
4 A' 2941 1490 A' 1451  
5 A' 2879 1428 A' 1451  
6 A' 2879 1493 A' 1386  
7 A' 1464 212 A' 1252  
8 A' 1464 403 A' 1061  
9 A' 1462 498 A' 964  
10 A' 1462 879 A' 583  
11 A' 1400 1110 A' 290  
12 A' 1400 -1618 A" 3018  
13 A' 1278 -1710 A" 2988  
14 A' 1278 -173 A" 1451  
15 A' 1054 -194 A" 1248  
16 A' 1054 90 A" 964  
17 A' 945 175 A" 770  
18 A' 945 698 A" 247  
19 A' 540        
20 A' 540        
21 A' 282        
22 A' 282        
23 A" 3021        
24 A" 3021        
25 A" 2965        
26 A" 2965        
27 A" 1455        
28 A" 1455        
29 A" 1247        
30 A" 1247        
31 A" 1033        
32 A" 1033        
33 A" 757        
34 A" 757        
35 A" 250        
36 A" 250        
The calculated vibrational frequencies were scaled by 0.9042

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.