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)

LSDA/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3129 32 A1 3097  
2 A1 3046 31 A1 3015  
3 A1 3035 5 A1 3030  
4 A1 3030 15 A1 3015  
5 A1 1642 20 A1 1622  
6 A1 1582 12 A1 1570  
7 A1 1354 -38 A1 1392  
8 A1 1271 -43 A1 1314  
9 A1 1215 33 A1 1182  
10 A1 1055 -28 A1 1083  
11 A1 878 -258 A1 1136  
12 A1 384 -9 A1 393  
13 A1 161 -6 A1 167  
14 A2 983 5 A2 978  
15 A2 933 13 A2 920  
16 A2 877 -6 A2 883  
17 A2 708 -1 A2 709  
18 A2 313 -18 A2 331  
19 A2 161 -103 A2 264  
20 B1 976 -14 B1 990  
21 B1 884 -26 B1 910  
22 B1 809 -9 B1 818  
23 B1 579 -10 B1 589  
24 B1 105 -253 B1 358  
25 B2 3129 29 B2 3100  
26 B2 3036 -44 B2 3080  
27 B2 3029 -21 B2 3050  
28 B2 3020 -30 B2 3050  
29 B2 1637 25 B2 1612  
30 B2 1414 -38 B2 1452  
31 B2 1313 -42 B2 1355  
32 B2 1229 -51 B2 1280  
33 B2 1171 23 B2 1148  
34 B2 929 -21 B2 950  
35 B2 666 187 B2 479  
36 B2 331 88 B2 243  
The calculated vibrational frequencies were scaled by 0.9885

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.