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)

LSDA/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3166 69 A1 3097  
2 A1 3077 62 A1 3015  
3 A1 3070 40 A1 3030  
4 A1 3024 9 A1 3015  
5 A1 1583 -39 A1 1622  
6 A1 1544 -26 A1 1570  
7 A1 1351 -41 A1 1392  
8 A1 1241 -73 A1 1314  
9 A1 1180 -2 A1 1182  
10 A1 1019 -64 A1 1083  
11 A1 843 -293 A1 1136  
12 A1 356 -37 A1 393  
13 A1 149 -18 A1 167  
14 A2 978 -0 A2 978  
15 A2 915 -5 A2 920  
16 A2 851 -32 A2 883  
17 A2 680 -29 A2 709  
18 A2 294 -37 A2 331  
19 A2 160 -104 A2 264  
20 B1 969 -21 B1 990  
21 B1 852 -58 B1 910  
22 B1 775 -43 B1 818  
23 B1 556 -33 B1 589  
24 B1 96 -262 B1 358  
25 B2 3166 66 B2 3100  
26 B2 3074 -6 B2 3080  
27 B2 3059 9 B2 3050  
28 B2 3022 -28 B2 3050  
29 B2 1595 -17 B2 1612  
30 B2 1396 -56 B2 1452  
31 B2 1298 -57 B2 1355  
32 B2 1206 -74 B2 1280  
33 B2 1131 -17 B2 1148  
34 B2 899 -51 B2 950  
35 B2 626 147 B2 479  
36 B2 314 71 B2 243  
The calculated vibrational frequencies were scaled by 0.8955

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.