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)-)

mPW1PW91/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3113 53 A' 3060  
2 A' 3039 -21 A' 3060  
3 A' 3031 16 A' 3015  
4 A' 3021 23 A' 2998  
5 A' 3011 13 A' 2998  
6 A' 2999 61 A' 2938  
7 A' 2895 -24 A' 2919  
8 A' 1666 10 A' 1656  
9 A' 1608 6 A' 1602  
10 A' 1459 14 A' 1445  
11 A' 1435 0 A' 1435  
12 A' 1392 1 A' 1391  
13 A' 1367 10 A' 1357  
14 A' 1293 -7 A' 1300  
15 A' 1266 12 A' 1254  
16 A' 1164 -5 A' 1169  
17 A' 1041 16 A' 1025  
18 A' 948 -16 A' 964  
19 A' 871 31 A' 840  
20 A' 604 -23 A' 627  
21 A' 378 -24 A' 402  
22 A' 211 67 A' 144  
23 A" 2951 -24 A" 2975  
24 A" 1451 -20 A" 1471  
25 A" 1042 33 A" 1009  
26 A" 1010 13 A" 997  
27 A" 974 53 A" 921  
28 A" 924 18 A" 906  
29 A" 784 11 A" 773  
30 A" 626 -1 A" 627  
31 A" 348 -108 A" 456  
32 A" 134 -37 A" 171  
33 A" 111        
The calculated vibrational frequencies were scaled by 0.9466

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.