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)

B3PW91/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3112 15 A1 3097  
2 A1 3053 38 A1 3015  
3 A1 3042 12 A1 3030  
4 A1 3024 9 A1 3015  
5 A1 1642 20 A1 1622  
6 A1 1574 4 A1 1570  
7 A1 1385 -7 A1 1392  
8 A1 1298 -16 A1 1314  
9 A1 1245 63 A1 1182  
10 A1 1065 -18 A1 1083  
11 A1 867 -269 A1 1136  
12 A1 379 -14 A1 393  
13 A1 156 -11 A1 167  
14 A2 996 18 A2 978  
15 A2 937 17 A2 920  
16 A2 884 1 A2 883  
17 A2 705 -4 A2 709  
18 A2 317 -14 A2 331  
19 A2 146 -118 A2 264  
20 B1 984 -6 B1 990  
21 B1 887 -23 B1 910  
22 B1 811 -7 B1 818  
23 B1 578 -11 B1 589  
24 B1 98 -260 B1 358  
25 B2 3112 12 B2 3100  
26 B2 3040 -40 B2 3080  
27 B2 3026 -24 B2 3050  
28 B2 3020 -30 B2 3050  
29 B2 1630 18 B2 1612  
30 B2 1439 -13 B2 1452  
31 B2 1340 -15 B2 1355  
32 B2 1263 -17 B2 1280  
33 B2 1175 27 B2 1148  
34 B2 934 -16 B2 950  
35 B2 664 185 B2 479  
36 B2 336 93 B2 243  
The calculated vibrational frequencies were scaled by 0.9627

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.