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 C6H8 ((Z)-hexa-1,3,5-triene)

HF/CEP-121G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3069 -28 A1 3097  
2 A1 3035 20 A1 3015  
3 A1 3018 -12 A1 3030  
4 A1 2984 -31 A1 3015  
5 A1 1675 53 A1 1622  
6 A1 1578 8 A1 1570  
7 A1 1396 4 A1 1392  
8 A1 1306 -8 A1 1314  
9 A1 1241 59 A1 1182  
10 A1 1057 -26 A1 1083  
11 A1 844 -292 A1 1136  
12 A1 373 -20 A1 393  
13 A1 160 -7 A1 167  
14 A2 1024 46 A2 978  
15 A2 981 61 A2 920  
16 A2 951 68 A2 883  
17 A2 709 0 A2 709  
18 A2 332 1 A2 331  
19 A2 128 -136 A2 264  
20 B1 1011 21 B1 990  
21 B1 954 44 B1 910  
22 B1 826 8 B1 818  
23 B1 585 -4 B1 589  
24 B1 90 -268 B1 358  
25 B2 3067 -33 B2 3100  
26 B2 3017 -63 B2 3080  
27 B2 2997 -53 B2 3050  
28 B2 2983 -67 B2 3050  
29 B2 1638 26 B2 1612  
30 B2 1446 -6 B2 1452  
31 B2 1344 -11 B2 1355  
32 B2 1269 -11 B2 1280  
33 B2 1160 12 B2 1148  
34 B2 918 -32 B2 950  
35 B2 648 169 B2 479  
36 B2 335 92 B2 243  
The calculated vibrational frequencies were scaled by 0.9034

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.