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
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 C5H8 (1,3-Pentadiene, (Z)-)

B3LYP/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3136 76 A' 3060  
2 A' 3066 6 A' 3060  
3 A' 3058 43 A' 3015  
4 A' 3042 44 A' 2998  
5 A' 3039 41 A' 2998  
6 A' 3026 88 A' 2938  
7 A' 2927 8 A' 2919  
8 A' 1670 14 A' 1656  
9 A' 1616 14 A' 1602  
10 A' 1423 -22 A' 1445  
11 A' 1405 -30 A' 1435  
12 A' 1358 -33 A' 1391  
13 A' 1337 -20 A' 1357  
14 A' 1269 -31 A' 1300  
15 A' 1241 -13 A' 1254  
16 A' 1149 -20 A' 1169  
17 A' 1023 -2 A' 1025  
18 A' 936 -28 A' 964  
19 A' 869 29 A' 840  
20 A' 597 -30 A' 627  
21 A' 376 -26 A' 402  
22 A' 208 64 A' 144  
23 A" 2971 -4 A" 2975  
24 A" 1407 -64 A" 1471  
25 A" 1015 6 A" 1009  
26 A" 1009 12 A" 997  
27 A" 962 41 A" 921  
28 A" 897 -9 A" 906  
29 A" 782 9 A" 773  
30 A" 626 -1 A" 627  
31 A" 352 -104 A" 456  
32 A" 147 -24 A" 171  
33 A" 121        
The calculated vibrational frequencies were scaled by 0.97

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.