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)-)

BLYP/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3135 75 A' 3060  
2 A' 3070 10 A' 3060  
3 A' 3059 44 A' 3015  
4 A' 3053 55 A' 2998  
5 A' 3040 42 A' 2998  
6 A' 3027 89 A' 2938  
7 A' 2937 18 A' 2919  
8 A' 1630 -26 A' 1656  
9 A' 1601 -1 A' 1602  
10 A' 1507 62 A' 1445  
11 A' 1468 33 A' 1435  
12 A' 1416 25 A' 1391  
13 A' 1401 44 A' 1357  
14 A' 1325 25 A' 1300  
15 A' 1288 34 A' 1254  
16 A' 1170 1 A' 1169  
17 A' 1059 34 A' 1025  
18 A' 941 -23 A' 964  
19 A' 855 15 A' 840  
20 A' 614 -13 A' 627  
21 A' 390 -12 A' 402  
22 A' 219 75 A' 144  
23 A" 2968 -7 A" 2975  
24 A" 1507 36 A" 1471  
25 A" 1057 48 A" 1009  
26 A" 1011 14 A" 997  
27 A" 960 39 A" 921  
28 A" 895 -11 A" 906  
29 A" 779 6 A" 773  
30 A" 624 -3 A" 627  
31 A" 343 -113 A" 456  
32 A" 152 -19 A" 171  
33 A" 119        
The calculated vibrational frequencies were scaled by 0.9935

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.