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

LSDA/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3151 54 A1 3097  
2 A1 3062 47 A1 3015  
3 A1 3050 20 A1 3030  
4 A1 3041 26 A1 3015  
5 A1 1657 35 A1 1622  
6 A1 1590 20 A1 1570  
7 A1 1334 -58 A1 1392  
8 A1 1254 -60 A1 1314  
9 A1 1206 24 A1 1182  
10 A1 1045 -38 A1 1083  
11 A1 875 -261 A1 1136  
12 A1 379 -14 A1 393  
13 A1 158 -9 A1 167  
14 A2 985 7 A2 978  
15 A2 929 9 A2 920  
16 A2 865 -18 A2 883  
17 A2 706 -3 A2 709  
18 A2 317 -14 A2 331  
19 A2 169 -95 A2 264  
20 B1 971 -19 B1 990  
21 B1 870 -40 B1 910  
22 B1 812 -6 B1 818  
23 B1 580 -9 B1 589  
24 B1 108 -250 B1 358  
25 B2 3151 51 B2 3100  
26 B2 3051 -29 B2 3080  
27 B2 3041 -9 B2 3050  
28 B2 3037 -13 B2 3050  
29 B2 1648 36 B2 1612  
30 B2 1402 -50 B2 1452  
31 B2 1295 -60 B2 1355  
32 B2 1211 -69 B2 1280  
33 B2 1163 15 B2 1148  
34 B2 922 -28 B2 950  
35 B2 662 183 B2 479  
36 B2 328 85 B2 243  
The calculated vibrational frequencies were scaled by 0.989

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.