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)

LSDA/6-31G(2df,p)

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3133 36 A1 3097  
2 A1 3046 31 A1 3015  
3 A1 3037 7 A1 3030  
4 A1 3033 18 A1 3015  
5 A1 1645 23 A1 1622  
6 A1 1583 13 A1 1570  
7 A1 1349 -43 A1 1392  
8 A1 1264 -50 A1 1314  
9 A1 1217 35 A1 1182  
10 A1 1046 -37 A1 1083  
11 A1 872 -264 A1 1136  
12 A1 378 -15 A1 393  
13 A1 158 -9 A1 167  
14 A2 990 12 A2 978  
15 A2 930 10 A2 920  
16 A2 869 -14 A2 883  
17 A2 710 1 A2 709  
18 A2 316 -15 A2 331  
19 A2 165 -99 A2 264  
20 B1 980 -10 B1 990  
21 B1 875 -35 B1 910  
22 B1 816 -2 B1 818  
23 B1 586 -3 B1 589  
24 B1 109 -249 B1 358  
25 B2 3133 33 B2 3100  
26 B2 3038 -42 B2 3080  
27 B2 3032 -18 B2 3050  
28 B2 3021 -29 B2 3050  
29 B2 1637 25 B2 1612  
30 B2 1406 -46 B2 1452  
31 B2 1306 -49 B2 1355  
32 B2 1218 -62 B2 1280  
33 B2 1165 17 B2 1148  
34 B2 923 -27 B2 950  
35 B2 659 180 B2 479  
36 B2 324 81 B2 243  
The calculated vibrational frequencies were scaled by 0.984

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.