National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
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)

B3LYP/6-31G(2df,p)

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3045 57 A' 2988  
2 A 3015 78 A' 2937  
3 A 1432 -1448 A' 2880  
4 A 1220 -231 A' 1451  
5 A 999 -452 A' 1451  
6 A 745 -641 A' 1386  
7 A 247 -1005 A' 1252  
8 A' 3001 1940 A' 1061  
9 A' 2982 2018 A' 964  
10 A' 2929 2346 A' 583  
11 A' 1446 1156 A' 290  
12 A' 1431 -1587 A" 3018  
13 A' 1361 -1627 A" 2988  
14 A' 1232 -219 A" 1451  
15 A' 1039 -209 A" 1248  
16 A' 942 -22 A" 964  
17 A' 553 -217 A" 770  
18 A' 276 29 A" 247  
The calculated vibrational frequencies were scaled by 0.965

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.