National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
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

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

IV.D.3.a. (XVIII.A.3.)

Species with point groups that differ from experiment at B3LYPultrafine/cc-pVDZ

  Point group
Species Name Experimental Calculated
C2H Ethynyl radical C∞v Cs
BeOH beryllium hydroxide Cs C∞v
H2OH2O water dimer Cs C1
HCONHCH3 N-methylformamide Cs C1
CH2ClCH2OH2+ 2-chloroethanol, protonated C1 Cs
C2H5NO3 Nitric acid, ethyl ester C1 Cs
C8H14 Bicyclo[2.2.2]octane D3h D3
C4F4 tetrafluorcyclobutadiene C2h D4h
CH3COC6H5 acetophenone C1 Cs