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)

B1B95/6-311G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3116 31 Ag 3085  
2 Ag 3031 -23 Ag 3054  
3 Ag 3024 -30 Ag 3054  
4 Ag 3017 28 Ag 2989  
5 Ag 1646 19 Ag 1627  
6 Ag 1586 7 Ag 1579  
7 Ag 1372 -28 Ag 1400  
8 Ag 1272 -16 Ag 1288  
9 Ag 1258 38 Ag 1220  
10 Ag 1172 -20 Ag 1192  
11 Ag 904 -30 Ag 934  
12 Ag 428 -16 Ag 444  
13 Ag 331 -24 Ag 355  
14 Au 1013 -0 Au 1013  
15 Au 929 -12 Au 941  
16 Au 889 -12 Au 901  
17 Au 682 -1 Au 683  
18 Au 243   Au    
19 Au 94 4 Au 90  
20 Bg 983 -5 Bg 988  
21 Bg 894 -34 Bg 928  
22 Bg 864 -8 Bg 872  
23 Bg 590   Bg    
24 Bg 213 -4 Bg 217  
25 Bu 3116 17 Bu 3099  
26 Bu 3031 -14 Bu 3045  
27 Bu 3026 7 Bu 3019  
28 Bu 3018 65 Bu 2953  
29 Bu 1637 8 Bu 1629  
30 Bu 1400 -32 Bu 1432  
31 Bu 1270 -25 Bu 1295  
32 Bu 1223 -32 Bu 1255  
33 Bu 1118 -68 Bu 1186  
34 Bu 938 -25 Bu 963  
35 Bu 515 -75 Bu 590  
36 Bu 139 -31 Bu 170  
The calculated vibrational frequencies were scaled by 0.9601

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.