National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
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/CEP-121G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3128 31 A1 3097  
2 A1 3061 46 A1 3015  
3 A1 3051 21 A1 3030  
4 A1 3024 9 A1 3015  
5 A1 1624 2 A1 1622  
6 A1 1554 -16 A1 1570  
7 A1 1402 10 A1 1392  
8 A1 1311 -3 A1 1314  
9 A1 1261 79 A1 1182  
10 A1 1075 -8 A1 1083  
11 A1 865 -271 A1 1136  
12 A1 381 -12 A1 393  
13 A1 156 -11 A1 167  
14 A2 1017 39 A2 978  
15 A2 975 55 A2 920  
16 A2 924 41 A2 883  
17 A2 717 8 A2 709  
18 A2 332 1 A2 331  
19 A2 158 -106 A2 264  
20 B1 1006 16 B1 990  
21 B1 931 21 B1 910  
22 B1 836 18 B1 818  
23 B1 594 5 B1 589  
24 B1 107 -251 B1 358  
25 B2 3128 28 B2 3100  
26 B2 3044 -36 B2 3080  
27 B2 3028 -22 B2 3050  
28 B2 3021 -29 B2 3050  
29 B2 1608 -4 B2 1612  
30 B2 1453 1 B2 1452  
31 B2 1356 1 B2 1355  
32 B2 1276 -4 B2 1280  
33 B2 1183 35 B2 1148  
34 B2 942 -8 B2 950  
35 B2 667 188 B2 479  
36 B2 340 97 B2 243  
The calculated vibrational frequencies were scaled by 0.9745

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.