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

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

Species with point groups that differ from experiment at CCSD(T)/6-31G*

		Point group
Species	Name	Experimental	Calculated
HD	Deuterium hydride	C∞v	D∞h
HDO	Water-d1	Cs	C2v
C2H4+	Ethylene cation	D2h	D2
NH3NH3	Ammonia Dimer	C2h	Cs
CH3O	Methoxy radical	C1	Cs
H2F2	Hydrogen fluoride dimer	Cs	C1
MgOH	magnesium hydroxide	C∞v	Cs
MgOH	magnesium hydroxide	C∞v	Cs
CH3S	thiomethoxy	C3v	Cs
C3	carbon trimer	C2v	D∞h
C3H7	n-Propyl radical	C1	Cs
C3H7	n-Propyl radical	C1	Cs
HCCO	ketenyl radical	C∞v	Cs
HCNO	fulminic acid	C∞v	Cs
CH3CHO+	acetaldehyde cation	Cs	C1
CaF2	Calcium difluoride	C2v	D∞h
Zn(CH3)2	dimethyl zinc	D3h	D3
C2H3CCH	1-Buten-3-yne	Cs	C1
H2OHCOOH	Water formic acid dimer 1	C1	Cs
HCONHCH3	N-methylformamide	Cs	C1
CF3+	Trifluoromethyl cation	D3h	C3v
CH3COF	Acetyl fluoride	Cs	C1
SO3-	Sulfur trioxide anion	D3h	C3v
C3H5Cl	1-Propene, 3-chloro-	Cs	C1
CH2ClCH2OH2+	2-chloroethanol, protonated	C1	Cs
CHCl2CHO	dichloroacetaldehyde	C1	Cs
C6H10	3-Hexyne	C2v	C2
C2H5NO3	Nitric acid, ethyl ester	C1	Cs
HCONH2CN2H4	formamide aminomethanimine dimer	Cs	C1
C8H14	Bicyclo[2.2.2]octane	D3h	D3
CH3COC6H5	acetophenone	C1	Cs