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

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

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

B3LYP/aug-cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3143 46 A1 3097  
2 A1 3080 65 A1 3015  
3 A1 3066 36 A1 3030  
4 A1 3049 34 A1 3015  
5 A1 1636 14 A1 1622  
6 A1 1571 1 A1 1570  
7 A1 1383 -9 A1 1392  
8 A1 1296 -18 A1 1314  
9 A1 1241 59 A1 1182  
10 A1 1063 -20 A1 1083  
11 A1 868 -268 A1 1136  
12 A1 383 -10 A1 393  
13 A1 158 -9 A1 167  
14 A2 1015 37 A2 978  
15 A2 975 55 A2 920  
16 A2 915 32 A2 883  
17 A2 712 3 A2 709  
18 A2 329 -2 A2 331  
19 A2 176 -88 A2 264  
20 B1 993 3 B1 990  
21 B1 918 8 B1 910  
22 B1 824 6 B1 818  
23 B1 587 -2 B1 589  
24 B1 105 -253 B1 358  
25 B2 3143 43 B2 3100  
26 B2 3068 -12 B2 3080  
27 B2 3051 1 B2 3050  
28 B2 3047 -3 B2 3050  
29 B2 1625 13 B2 1612  
30 B2 1436 -16 B2 1452  
31 B2 1337 -18 B2 1355  
32 B2 1266 -14 B2 1280  
33 B2 1173 25 B2 1148  
34 B2 933 -17 B2 950  
35 B2 667 188 B2 479  
36 B2 342 99 B2 243  
The calculated vibrational frequencies were scaled by 0.9704

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.