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)

B1B95/6-311G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3115 18 A1 3097  
2 A1 3054 39 A1 3015  
3 A1 3042 12 A1 3030  
4 A1 3025 10 A1 3015  
5 A1 1644 22 A1 1622  
6 A1 1576 6 A1 1570  
7 A1 1373 -19 A1 1392  
8 A1 1286 -28 A1 1314  
9 A1 1232 50 A1 1182  
10 A1 1054 -29 A1 1083  
11 A1 863 -273 A1 1136  
12 A1 377 -16 A1 393  
13 A1 157 -10 A1 167  
14 A2 998 20 A2 978  
15 A2 944 24 A2 920  
16 A2 894 11 A2 883  
17 A2 705 -4 A2 709  
18 A2 316 -15 A2 331  
19 A2 145 -119 A2 264  
20 B1 986 -4 B1 990  
21 B1 897 -13 B1 910  
22 B1 812 -6 B1 818  
23 B1 579 -10 B1 589  
24 B1 98 -260 B1 358  
25 B2 3115 15 B2 3100  
26 B2 3039 -41 B2 3080  
27 B2 3025 -25 B2 3050  
28 B2 3021 -29 B2 3050  
29 B2 1629 17 B2 1612  
30 B2 1424 -28 B2 1452  
31 B2 1329 -26 B2 1355  
32 B2 1246 -34 B2 1280  
33 B2 1165 17 B2 1148  
34 B2 925 -25 B2 950  
35 B2 658 179 B2 479  
36 B2 332 89 B2 243  
The calculated vibrational frequencies were scaled by 0.9601

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.