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)

PBEPBE/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3160 63 A1 3097  
2 A1 3079 64 A1 3015  
3 A1 3071 41 A1 3030  
4 A1 3056 41 A1 3015  
5 A1 1630 8 A1 1622  
6 A1 1569 -1 A1 1570  
7 A1 1361 -31 A1 1392  
8 A1 1276 -38 A1 1314  
9 A1 1232 50 A1 1182  
10 A1 1056 -27 A1 1083  
11 A1 873 -263 A1 1136  
12 A1 380 -13 A1 393  
13 A1 154 -13 A1 167  
14 A2 997 19 A2 978  
15 A2 933 13 A2 920  
16 A2 872 -11 A2 883  
17 A2 704 -5 A2 709  
18 A2 318 -13 A2 331  
19 A2 161 -103 A2 264  
20 B1 982 -8 B1 990  
21 B1 874 -36 B1 910  
22 B1 818 0 B1 818  
23 B1 583 -6 B1 589  
24 B1 105 -253 B1 358  
25 B2 3160 60 B2 3100  
26 B2 3069 -11 B2 3080  
27 B2 3057 7 B2 3050  
28 B2 3050 0 B2 3050  
29 B2 1626 14 B2 1612  
30 B2 1419 -33 B2 1452  
31 B2 1320 -35 B2 1355  
32 B2 1242 -38 B2 1280  
33 B2 1174 26 B2 1148  
34 B2 932 -18 B2 950  
35 B2 666 187 B2 479  
36 B2 336 93 B2 243  
The calculated vibrational frequencies were scaled by 0.9942

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.