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/SDD

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3137 77 A' 3060  
2 A' 3061 1 A' 3060  
3 A' 3053 38 A' 3015  
4 A' 3033 35 A' 2998  
5 A' 3030 32 A' 2998  
6 A' 3018 80 A' 2938  
7 A' 2912 -7 A' 2919  
8 A' 1649 -7 A' 1656  
9 A' 1590 -12 A' 1602  
10 A' 1456 11 A' 1445  
11 A' 1428 -7 A' 1435  
12 A' 1388 -3 A' 1391  
13 A' 1355 -2 A' 1357  
14 A' 1280 -20 A' 1300  
15 A' 1257 3 A' 1254  
16 A' 1155 -14 A' 1169  
17 A' 1035 10 A' 1025  
18 A' 940 -24 A' 964  
19 A' 864 24 A' 840  
20 A' 597 -30 A' 627  
21 A' 376 -26 A' 402  
22 A' 211 67 A' 144  
23 A" 2973 -2 A" 2975  
24 A" 1453 -18 A" 1471  
25 A" 1037 28 A" 1009  
26 A" 1011 14 A" 997  
27 A" 979 58 A" 921  
28 A" 945 39 A" 906  
29 A" 791 18 A" 773  
30 A" 629 2 A" 627  
31 A" 352 -104 A" 456  
32 A" 138 -33 A" 171  
33 A" 111        
The calculated vibrational frequencies were scaled by 0.9613

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.