National Institute of Standards and Technology

Computational Chemistry Comparison and Benchmark DataBase
Release 22	May 2022
NIST Standard Reference Database 101

I	Introduction
II	Experimental data
III	Calculated data
IV	Data comparisons
V	Cost comparisons
VI	Input and output files
VII	Tutorials and Units
VIII	Links to other sites
IX	Feedback
X	Older CCCBDB versions
XII	Geometries
XIII	Vibrations
XIV	Reaction data
XV	Entropy data
XVI	Bibliographic data
XVII	Ion data
XVIII	Bad calculations
XIX	Index of properties
XX	H-bond dimers
XXI	Oddities

---

NIST policy on privacy, security, and accessibility.

---

© 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.

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

Species with point groups that differ from experiment at QCISD/6-31+G**

		Point group
Species	Name	Experimental	Calculated
HD	Deuterium hydride	C∞v	D∞h
C2H4+	Ethylene cation	D2h	D2
MgOH	magnesium hydroxide	C∞v	Cs
CH3S	thiomethoxy	C3v	C1
C3	carbon trimer	D∞h	C2v
BO2	Boron dioxide	D∞h	Cs
HCCO	ketenyl radical	C∞v	Cs
HCNO	fulminic acid	C∞v	Cs
CaF2	Calcium difluoride	C2v	D∞h
CH3CCCH3	2-Butyne	D3h	D3
C4H6	1-Methylcyclopropene	C1	Cs
CH3COO-	acetate anion	Cs	C1
HCONHCH3	N-methylformamide	Cs	C1
CH3COCH3	Acetone	C2v	C2
CF3+	Trifluoromethyl cation	D3h	C3v
SO3-	Sulfur trioxide anion	D3h	C3v
C3H5Cl	1-Propene, 3-chloro-	Cs	C1
CH2ClCH2OH2+	2-chloroethanol, protonated	C1	Cs
C2H6N2O	Urea, methyl-	Cs	C1
CHCl2CHO	dichloroacetaldehyde	C1	Cs
C6H8	Bicyclo[2.2.0]hex-1(4)-ene	D2h	C2v
C6H10	3-Hexyne	C2v	C2
C2H4N4	1H-Tetrazole, 1-methyl-	Cs	C1
C2H4N2O2	Oxalamide	C2h	C2
C2H5NO3	Nitric acid, ethyl ester	C1	Cs
B2Cl4	Diboron tetrachloride	D2d	D2
C7H7+	cycloheptatrienyl cation	D7h	C2v
C8H6	Pentalene	C2h	Cs
C6H5CHCH2	Styrene	Cs	C1
C8H14	Bicyclo[2.2.2]octane	D3h	D3
CH3COC6H5	acetophenone	C1	Cs
C10H8	naphthalene	D2h	Cs
C10H8	Azulene	C2v	Cs
C6N4	Tetracyanoethylene	D2h	Cs
C14H14	Bibenzyl	C2	C1
C12H10N2	azobenzene	C2h	Cs