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)

PBEPBE/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3146 49 A1 3097  
2 A1 3069 54 A1 3015  
3 A1 3059 29 A1 3030  
4 A1 3051 36 A1 3015  
5 A1 1615 -7 A1 1622  
6 A1 1555 -15 A1 1570  
7 A1 1374 -18 A1 1392  
8 A1 1284 -30 A1 1314  
9 A1 1237 55 A1 1182  
10 A1 1059 -24 A1 1083  
11 A1 869 -267 A1 1136  
12 A1 378 -15 A1 393  
13 A1 155 -12 A1 167  
14 A2 984 6 A2 978  
15 A2 921 1 A2 920  
16 A2 868 -15 A2 883  
17 A2 693 -16 A2 709  
18 A2 314 -17 A2 331  
19 A2 156 -108 A2 264  
20 B1 972 -18 B1 990  
21 B1 872 -38 B1 910  
22 B1 805 -13 B1 818  
23 B1 574 -15 B1 589  
24 B1 103 -255 B1 358  
25 B2 3146 46 B2 3100  
26 B2 3058 -22 B2 3080  
27 B2 3051 1 B2 3050  
28 B2 3040 -10 B2 3050  
29 B2 1611 -1 B2 1612  
30 B2 1429 -23 B2 1452  
31 B2 1328 -27 B2 1355  
32 B2 1248 -32 B2 1280  
33 B2 1173 25 B2 1148  
34 B2 932 -18 B2 950  
35 B2 663 184 B2 479  
36 B2 335 92 B2 243  
The calculated vibrational frequencies were scaled by 0.9886

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.