National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
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VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
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XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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

Compare vibrational frequencies in CCCBDB for C2H5Br (Ethyl bromide)

HF/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 2967 -21 A' 2988  
2 A' 2967 30 A' 2937  
3 A' 2944 64 A' 2880  
4 A' 2944 1493 A' 1451  
5 A' 2884 1433 A' 1451  
6 A' 2884 1498 A' 1386  
7 A' 1475 223 A' 1252  
8 A' 1475 414 A' 1061  
9 A' 1471 507 A' 964  
10 A' 1471 888 A' 583  
11 A' 1406 1116 A' 290  
12 A' 1406 -1612 A" 3018  
13 A' 1271 -1717 A" 2988  
14 A' 1271 -180 A" 1451  
15 A' 1053 -195 A" 1248  
16 A' 1053 89 A" 964  
17 A' 941 171 A" 770  
18 A' 941 694 A" 247  
19 A' 539        
20 A' 539        
21 A' 278        
22 A' 278        
23 A" 3026        
24 A" 3026        
25 A" 2967        
26 A" 2967        
27 A" 1466        
28 A" 1466        
29 A" 1245        
30 A" 1245        
31 A" 1018        
32 A" 1018        
33 A" 749        
34 A" 749        
35 A" 249        
36 A" 249        
The calculated vibrational frequencies were scaled by 0.8985

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.