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 MP2/CEP-121G

		Point group
Species	Name	Experimental	Calculated
HD	Deuterium hydride	C∞v	D∞h
NaH	sodium hydride	C∞v	D∞h
C2H4+	Ethylene cation	D2h	D2
HCN+	hydrogen cyanide cation	C∞v	Cs
BeOH	beryllium monohydroxide	Cs	C∞v
BeOH	beryllium monohydroxide	Cs	C∞v
ClF	Chlorine monofluoride	C∞v	D∞h
C3	carbon trimer	C2v	D∞h
CH3CCH	propyne	C3v	C1
CH3CCH	propyne	C3v	C1
CH2NN	diazomethane	C2v	Cs
BO2	Boron dioxide	D∞h	C∞v
BO2	Boron dioxide	D∞h	C∞v
HCCO	ketenyl radical	C∞v	Cs
HCNO	fulminic acid	C∞v	Cs
Na2O	disodium monoxide	C2v	D∞h
Li2S	dilithium sulfide	C2v	D∞h
CaF2	Calcium difluoride	C2v	D∞h
Zn(CH3)2	dimethyl zinc	C2v	D3d
C4	Carbon tetramer	D∞h	C2h
C4	Carbon tetramer	D∞h	C2h
H2CCCCH2	Butatriene	D2h	C2
C4H6	1-Methylcyclopropene	C1	Cs
ONNO	NO dimer	C2h	C2v
CH3COO-	acetate anion	Cs	C1
HCONHCH3	N-methylformamide	Cs	C1
CH3COCH3	Acetone	C2v	C2
CH3COCH3	Acetone	C2v	C2
SO3-	Sulfur trioxide anion	D3h	C3v
S4	Sulfur tetramer	C2v	C2h
C2Cl2	dichloroacetylene	D∞h	C2h
C3H5Cl	1-Propene, 3-chloro-	Cs	C1
CH2ClCH2OH2+	2-chloroethanol, protonated	C1	Cs
C5H5-	cylopentadienyl anion	D5h	C1
C5H6	1,3-Cyclopentadiene	C2v	Cs
C5H10	2-Butene, 2-methyl-	Cs	C1
C(NH2)H2CH2CH2CH3	1-Butanamine	C1	Cs
C4H4O	Furan	C2v	C2
C4H6O	Cyclobutanone	C2v	Cs
C2H6N2O	Urea, methyl-	Cs	C1
CHCl2CHO	dichloroacetaldehyde	C1	Cs
C6H6	Fulvene	C2v	C2
C6H8	1,4-Cyclohexadiene	D2h	C2v
C6H8	Bicyclo[2.2.0]hex-1(4)-ene	D2h	C2h
C6H10	3-Hexyne	C2v	C2
C6H14	Butane, 2,2-dimethyl-	C1	Cs
C4N2	2-Butynedinitrile	D∞h	C2h
C2H5NO3	Nitric acid, ethyl ester	C1	Cs
C6H5CH2	benzyl radical	C2v	Cs
C6H5CH2	benzyl radical	C2v	Cs
C6H5F	Fluorobenzene	C2v	Cs
C6H5Cl	chlorobenzene	C2v	Cs
C6H5Br	bromobenzene	C2v	Cs
C6H5CCH	phenylacetylene	C2v	Cs
C6H5CHCH2	Styrene	Cs	C1
C6H5CH2CH3	Ethylbenzene	Cs	C1
C8H14	Bicyclo[2.2.2]octane	D3h	D3
C6H5CN	phenyl cyanide	C2v	Cs
C6H5CHO	benzaldehyde	Cs	C1
C6H5CHO	benzaldehyde	Cs	C1
C6H5OCH3	Anisole	Cs	C1
C6H12O2	Hexanoic acid	Cs	C1
C8H7N	Indole	Cs	C1
C6H5COOH	benzoic acid	Cs	C1
CH3COC6H5	acetophenone	C1	Cs