return to home page

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

Compare vibrational frequencies in CCCBDB for C2H5Br (Ethyl bromide)

PBEPBEultrafine/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3014 26 A' 2988  
2 A' 3014 77 A' 2937  
3 A' 2937 57 A' 2880  
4 A' 2994 1543 A' 1451  
5 A' 1441 -10 A' 1451  
6 A' 2937 1551 A' 1386  
7 A' 1226 -26 A' 1252  
8 A' 1456 395 A' 1061  
9 A' 943 -21 A' 964  
10 A' 1440 857 A' 583  
11 A' 276 -14 A' 290  
12 A' 1363 -1655 A" 3018  
13 A" 3031 43 A" 2988  
14 A' 1223 -228 A" 1451  
15 A" 1220 -28 A" 1248  
16 A' 1048 84 A" 964  
17 A" 744 -26 A" 770  
18 A' 943 696 A" 247  
19 A' 544        
20 A' 539        
21 A' 275        
22 A' 274        
23 A" 3063        
24 A" 3063        
25 A" 3032        
26 A" 3031        
27 A" 1441        
28 A" 1440        
29 A" 1219        
30 A" 1217        
31 A" 989        
32 A" 987        
33 A" 743        
34 A" 741        
35 A" 255        
36 A" 251        
The calculated vibrational frequencies were scaled by 0.9835

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.