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

Compare vibrational frequencies in CCCBDB for C2H5Br (Ethyl bromide)

HSEh1PBE/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3001 13 A' 2988  
2 A' 3001 64 A' 2937  
3 A' 2983 103 A' 2880  
4 A' 2983 1532 A' 1451  
5 A' 2923 1472 A' 1451  
6 A' 2923 1537 A' 1386  
7 A' 1450 198 A' 1252  
8 A' 1450 389 A' 1061  
9 A' 1438 474 A' 964  
10 A' 1438 855 A' 583  
11 A' 1364 1074 A' 290  
12 A' 1364 -1654 A" 3018  
13 A' 1231 -1757 A" 2988  
14 A' 1231 -220 A" 1451  
15 A' 1048 -200 A" 1248  
16 A' 1048 84 A" 964  
17 A' 944 174 A" 770  
18 A' 944 697 A" 247  
19 A' 549        
20 A' 549        
21 A' 276        
22 A' 276        
23 A" 3053        
24 A" 3053        
25 A" 3018        
26 A" 3018        
27 A" 1437        
28 A" 1437        
29 A" 1218        
30 A" 1218        
31 A" 993        
32 A" 993        
33 A" 738        
34 A" 738        
35 A" 251        
36 A" 251        
The calculated vibrational frequencies were scaled by 0.951

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.