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 PBEPBE/3-21G

		Point group
Species	Name	Experimental	Calculated
HD	Deuterium hydride	C∞v	D∞h
HDO	Water-d1	Cs	C2v
SiH2D2	silane-d2	C2v	C1
C2H4+	Ethylene cation	D2h	D2
NH3NH3	Ammonia Dimer	C2h	Cs
NH3NH3	Ammonia Dimer	Cs	C1
BeOH	beryllium monohydroxide	Cs	C∞v
BeOH	beryllium monohydroxide	Cs	C∞v
H2O2	Hydrogen peroxide	C2	C2h
H2OH2O	water dimer	Cs	Ci
H2OH2O	water dimer	Cs	C1
H2ONH3	Water Ammonia Dimer	Cs	C1
CH3S	thiomethoxy	C3v	C1
NHCHNH2	aminomethanimine	C1	Cs
CH3OHH2O	methanol water dimer	Cs	C1
Li2S	dilithium sulfide	C2v	D∞h
CaF2	Calcium difluoride	C2v	D∞h
Zn(CH3)2	dimethyl zinc	D3d	C2v
C4	Carbon tetramer	D∞h	C2h
C4	Carbon tetramer	D∞h	C2h
C4H6	1-Methylcyclopropene	C1	Cs
CH3CCCH3	2-Butyne	D3h	D3
CH3NO2	Methane, nitro-	Cs	C1
HCONHCH3	N-methylformamide	Cs	C1
CH3COCH3	Acetone	C2v	C2
SO3-	Sulfur trioxide anion	D3h	C3v
NH2CSNH2	Thiourea	C2	C2v
C3H5Cl	1-Propene, 3-chloro-	Cs	C1
CH2ClCH2OH2+	2-chloroethanol, protonated	C1	Cs
C5H8	1,3-Pentadiene, (E)-	Cs	C1
C4H9N	Pyrrolidine	Cs	C1
C(NH2)H2CH2CH2CH3	1-Butanamine	C1	Cs
C4H6O	Cyclobutanone	C2v	Cs
CH3COOCH3	methyl acetate	Cs	C1
CHCl2CHO	dichloroacetaldehyde	C1	Cs
C6H10	2-Hexyne	Cs	C1
C6H10	3-Hexyne	C2v	C2
C6H14	Butane, 2,2-dimethyl-	C1	Cs
C2O4--	oxalate anion	D2d	D2h
C2H5NO3	Nitric acid, ethyl ester	C1	Cs
C6H5NH2	aniline	Cs	C2v
C8H14	Bicyclo[2.2.2]octane	D3h	D3
C6H12O2	Hexanoic acid	Cs	C1
CH3COC6H5	acetophenone	C1	Cs