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)-)

QCISD/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3102 42 A' 3060  
2 A' 3045 -15 A' 3060  
3 A' 3028 13 A' 3015  
4 A' 3021 23 A' 2998  
5 A' 3012 14 A' 2998  
6 A' 3002 64 A' 2938  
7 A' 2915 -4 A' 2919  
8 A' 1685 29 A' 1656  
9 A' 1614 12 A' 1602  
10 A' 1470 25 A' 1445  
11 A' 1437 2 A' 1435  
12 A' 1399 8 A' 1391  
13 A' 1359 2 A' 1357  
14 A' 1289 -11 A' 1300  
15 A' 1258 4 A' 1254  
16 A' 1158 -11 A' 1169  
17 A' 1038 13 A' 1025  
18 A' 940 -24 A' 964  
19 A' 867 27 A' 840  
20 A' 591 -36 A' 627  
21 A' 374 -28 A' 402  
22 A' 217 73 A' 144  
23 A" 2967 -8 A" 2975  
24 A" 1460 -11 A" 1471  
25 A" 1038 29 A" 1009  
26 A" 974 -23 A" 997  
27 A" 930 9 A" 921  
28 A" 875 -31 A" 906  
29 A" 760 -13 A" 773  
30 A" 604 -23 A" 627  
31 A" 336 -120 A" 456  
32 A" 111 -60 A" 171  
33 A" 98        
The calculated vibrational frequencies were scaled by 0.9523

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.