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 ((E)-hexa-1,3,5-triene)

mPW1PW91/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3139 54 Ag 3085  
2 Ag 3046 -8 Ag 3054  
3 Ag 3038 -16 Ag 3054  
4 Ag 3034 45 Ag 2989  
5 Ag 1658 31 Ag 1627  
6 Ag 1592 13 Ag 1579  
7 Ag 1363 -37 Ag 1400  
8 Ag 1262 -26 Ag 1288  
9 Ag 1255 35 Ag 1220  
10 Ag 1173 -19 Ag 1192  
11 Ag 905 -29 Ag 934  
12 Ag 429 -15 Ag 444  
13 Ag 334 -21 Ag 355  
14 Au 1016 3 Au 1013  
15 Au 932 -9 Au 941  
16 Au 889 -12 Au 901  
17 Au 684 1 Au 683  
18 Au 248   Au    
19 Au 96 6 Au 90  
20 Bg 985 -3 Bg 988  
21 Bg 893 -35 Bg 928  
22 Bg 867 -5 Bg 872  
23 Bg 593   Bg    
24 Bg 217 0 Bg 217  
25 Bu 3139 40 Bu 3099  
26 Bu 3047 2 Bu 3045  
27 Bu 3041 22 Bu 3019  
28 Bu 3033 80 Bu 2953  
29 Bu 1646 17 Bu 1629  
30 Bu 1390 -42 Bu 1432  
31 Bu 1264 -31 Bu 1295  
32 Bu 1213 -42 Bu 1255  
33 Bu 1120 -66 Bu 1186  
34 Bu 939 -24 Bu 963  
35 Bu 516 -74 Bu 590  
36 Bu 141 -29 Bu 170  
The calculated vibrational frequencies were scaled by 0.9583

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.