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

B3LYP/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3116 56 A' 3060  
2 A' 3057 -3 A' 3060  
3 A' 3045 30 A' 3015  
4 A' 3035 37 A' 2998  
5 A' 3025 27 A' 2998  
6 A' 3011 73 A' 2938  
7 A' 2921 2 A' 2919  
8 A' 1649 -7 A' 1656  
9 A' 1609 7 A' 1602  
10 A' 1495 50 A' 1445  
11 A' 1459 24 A' 1435  
12 A' 1410 19 A' 1391  
13 A' 1393 36 A' 1357  
14 A' 1319 19 A' 1300  
15 A' 1281 27 A' 1254  
16 A' 1165 -4 A' 1169  
17 A' 1055 30 A' 1025  
18 A' 938 -26 A' 964  
19 A' 855 15 A' 840  
20 A' 611 -16 A' 627  
21 A' 389 -13 A' 402  
22 A' 220 76 A' 144  
23 A" 2957 -18 A" 2975  
24 A" 1494 23 A" 1471  
25 A" 1057 48 A" 1009  
26 A" 1016 19 A" 997  
27 A" 975 54 A" 921  
28 A" 919 13 A" 906  
29 A" 783 10 A" 773  
30 A" 625 -2 A" 627  
31 A" 346 -110 A" 456  
32 A" 143 -28 A" 171  
33 A" 114        
The calculated vibrational frequencies were scaled by 0.962

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.