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

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/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3115 30 Ag 3085  
2 Ag 3030 -24 Ag 3054  
3 Ag 3024 -30 Ag 3054  
4 Ag 3017 28 Ag 2989  
5 Ag 1646 19 Ag 1627  
6 Ag 1587 8 Ag 1579  
7 Ag 1375 -25 Ag 1400  
8 Ag 1272 -16 Ag 1288  
9 Ag 1261 41 Ag 1220  
10 Ag 1172 -20 Ag 1192  
11 Ag 905 -29 Ag 934  
12 Ag 426 -18 Ag 444  
13 Ag 329 -26 Ag 355  
14 Au 1016 3 Au 1013  
15 Au 935 -6 Au 941  
16 Au 899 -2 Au 901  
17 Au 687 4 Au 683  
18 Au 245   Au    
19 Au 95 5 Au 90  
20 Bg 987 -1 Bg 988  
21 Bg 905 -23 Bg 928  
22 Bg 874 2 Bg 872  
23 Bg 593   Bg    
24 Bg 214 -3 Bg 217  
25 Bu 3115 16 Bu 3099  
26 Bu 3031 -14 Bu 3045  
27 Bu 3027 8 Bu 3019  
28 Bu 3018 65 Bu 2953  
29 Bu 1637 8 Bu 1629  
30 Bu 1403 -29 Bu 1432  
31 Bu 1270 -25 Bu 1295  
32 Bu 1223 -32 Bu 1255  
33 Bu 1116 -70 Bu 1186  
34 Bu 939 -24 Bu 963  
35 Bu 512 -78 Bu 590  
36 Bu 137 -33 Bu 170  
The calculated vibrational frequencies were scaled by 0.9571

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.