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/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3129 32 A1 3097  
2 A1 3072 57 A1 3015  
3 A1 3056 26 A1 3030  
4 A1 3045 30 A1 3015  
5 A1 1630 8 A1 1622  
6 A1 1580 10 A1 1570  
7 A1 1435 43 A1 1392  
8 A1 1343 29 A1 1314  
9 A1 1282 100 A1 1182  
10 A1 1096 13 A1 1083  
11 A1 866 -270 A1 1136  
12 A1 395 2 A1 393  
13 A1 165 -2 A1 167  
14 A2 1017 39 A2 978  
15 A2 969 49 A2 920  
16 A2 919 36 A2 883  
17 A2 717 8 A2 709  
18 A2 323 -8 A2 331  
19 A2 148 -116 A2 264  
20 B1 1006 16 B1 990  
21 B1 925 15 B1 910  
22 B1 823 5 B1 818  
23 B1 586 -3 B1 589  
24 B1 98 -260 B1 358  
25 B2 3128 28 B2 3100  
26 B2 3056 -24 B2 3080  
27 B2 3046 -4 B2 3050  
28 B2 3035 -15 B2 3050  
29 B2 1628 16 B2 1612  
30 B2 1478 26 B2 1452  
31 B2 1390 35 B2 1355  
32 B2 1307 27 B2 1280  
33 B2 1191 43 B2 1148  
34 B2 953 3 B2 950  
35 B2 686 207 B2 479  
36 B2 351 108 B2 243  
The calculated vibrational frequencies were scaled by 0.9649

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.