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)

QCISD/6-31G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3118 21 A1 3097  
2 A1 3061 46 A1 3015  
3 A1 3040 10 A1 3030  
4 A1 3029 14 A1 3015  
5 A1 1662 40 A1 1622  
6 A1 1572 2 A1 1570  
7 A1 1392 -0 A1 1392  
8 A1 1298 -16 A1 1314  
9 A1 1240 58 A1 1182  
10 A1 1059 -24 A1 1083  
11 A1 856 -280 A1 1136  
12 A1 373 -20 A1 393  
13 A1 161 -6 A1 167  
14 A2 968 -10 A2 978  
15 A2 903 -17 A2 920  
16 A2 868 -15 A2 883  
17 A2 666 -43 A2 709  
18 A2 305 -26 A2 331  
19 A2 117 -147 A2 264  
20 B1 965 -25 B1 990  
21 B1 870 -40 B1 910  
22 B1 784 -34 B1 818  
23 B1 561 -28 B1 589  
24 B1 85 -273 B1 358  
25 B2 3118 18 B2 3100  
26 B2 3047 -33 B2 3080  
27 B2 3028 -22 B2 3050  
28 B2 3019 -31 B2 3050  
29 B2 1629 17 B2 1612  
30 B2 1442 -10 B2 1452  
31 B2 1340 -15 B2 1355  
32 B2 1260 -20 B2 1280  
33 B2 1164 16 B2 1148  
34 B2 925 -25 B2 950  
35 B2 651 172 B2 479  
36 B2 332 89 B2 243  
The calculated vibrational frequencies were scaled by 0.9414

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.