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)

B1B95/6-31G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3121 24 A1 3097  
2 A1 3056 41 A1 3015  
3 A1 3042 12 A1 3030  
4 A1 3029 14 A1 3015  
5 A1 1651 29 A1 1622  
6 A1 1582 12 A1 1570  
7 A1 1377 -15 A1 1392  
8 A1 1296 -18 A1 1314  
9 A1 1235 53 A1 1182  
10 A1 1056 -27 A1 1083  
11 A1 863 -273 A1 1136  
12 A1 375 -18 A1 393  
13 A1 165 -2 A1 167  
14 A2 995 17 A2 978  
15 A2 937 17 A2 920  
16 A2 888 5 A2 883  
17 A2 701 -8 A2 709  
18 A2 315 -16 A2 331  
19 A2 145 -119 A2 264  
20 B1 983 -7 B1 990  
21 B1 890 -20 B1 910  
22 B1 811 -7 B1 818  
23 B1 578 -11 B1 589  
24 B1 98 -260 B1 358  
25 B2 3121 21 B2 3100  
26 B2 3040 -40 B2 3080  
27 B2 3029 -21 B2 3050  
28 B2 3022 -28 B2 3050  
29 B2 1637 25 B2 1612  
30 B2 1427 -25 B2 1452  
31 B2 1328 -27 B2 1355  
32 B2 1243 -37 B2 1280  
33 B2 1164 16 B2 1148  
34 B2 924 -26 B2 950  
35 B2 655 176 B2 479  
36 B2 330 87 B2 243  
The calculated vibrational frequencies were scaled by 0.9548

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.