return to home page

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

Compare vibrational frequencies in CCCBDB for C2H5Br (Ethyl bromide)

MP2/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3024 36 A' 2988  
2 A' 3025 88 A' 2937  
3 A' 2936 56 A' 2880  
4 A' 2990 1539 A' 1451  
5 A' 1443 -8 A' 1451  
6 A' 2936 1550 A' 1386  
7 A' 1256 4 A' 1252  
8 A' 1450 389 A' 1061  
9 A' 950 -14 A' 964  
10 A' 1443 860 A' 583  
11 A' 281 -9 A' 290  
12 A' 1374 -1644 A" 3018  
13 A" 3040 52 A" 2988  
14 A' 1257 -194 A" 1451  
15 A" 1228 -20 A" 1248  
16 A' 1050 86 A" 964  
17 A" 751 -19 A" 770  
18 A' 950 703 A" 247  
19 A' 558        
20 A' 558        
21 A' 281        
22 A' 281        
23 A" 3064        
24 A" 3064        
25 A" 3041        
26 A" 3041        
27 A" 1439        
28 A" 1439        
29 A" 1228        
30 A" 1228        
31 A" 1012        
32 A" 1012        
33 A" 750        
34 A" 750        
35 A" 258        
36 A" 258        
The calculated vibrational frequencies were scaled by 0.9406

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.