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

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for C6H8 ((Z)-hexa-1,3,5-triene)

mPW1PW91/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3105 8 A1 3097  
2 A1 3047 32 A1 3015  
3 A1 3036 6 A1 3030  
4 A1 3017 2 A1 3015  
5 A1 1645 23 A1 1622  
6 A1 1574 4 A1 1570  
7 A1 1381 -11 A1 1392  
8 A1 1294 -20 A1 1314  
9 A1 1240 58 A1 1182  
10 A1 1061 -22 A1 1083  
11 A1 865 -271 A1 1136  
12 A1 378 -15 A1 393  
13 A1 157 -10 A1 167  
14 A2 995 17 A2 978  
15 A2 938 18 A2 920  
16 A2 886 3 A2 883  
17 A2 704 -5 A2 709  
18 A2 317 -14 A2 331  
19 A2 145 -119 A2 264  
20 B1 984 -6 B1 990  
21 B1 889 -21 B1 910  
22 B1 810 -8 B1 818  
23 B1 577 -12 B1 589  
24 B1 98 -260 B1 358  
25 B2 3105 5 B2 3100  
26 B2 3034 -46 B2 3080  
27 B2 3018 -32 B2 3050  
28 B2 3014 -36 B2 3050  
29 B2 1631 19 B2 1612  
30 B2 1434 -18 B2 1452  
31 B2 1336 -19 B2 1355  
32 B2 1258 -22 B2 1280  
33 B2 1172 24 B2 1148  
34 B2 930 -20 B2 950  
35 B2 661 182 B2 479  
36 B2 335 92 B2 243  
The calculated vibrational frequencies were scaled by 0.9544

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.