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
ClF	Chlorine monofluoride	C∞v	D∞h
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
CHONH2	formamide	Cs	C1
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
C2Cl2	dichloroacetylene	D∞h	C2h
C3H5Cl	1-Propene, 3-chloro-	Cs	C1
CH2ClCH2OH2+	2-chloroethanol, protonated	C1	Cs
C5H6	1,3-Cyclopentadiene	C2v	Cs
C5H10	Cyclopropane, 1,1-dimethyl-	C2v	C1
C(NH2)H2CH2CH2CH3	1-Butanamine	C1	Cs
C4H6O	Furan, 2,5-dihydro-	C2v	Cs
C4H6O	Cyclobutanone	C2v	Cs
C2H6N2O	Urea, methyl-	Cs	C1
CHCl2CHO	dichloroacetaldehyde	C1	Cs
C6H8	1,4-Cyclohexadiene	D2h	C2v
C6H8	Bicyclo[2.2.0]hex-1(4)-ene	D2h	C2v
C6H10	3-Hexyne	C2v	C2
C6H14	Butane, 2,2-dimethyl-	C1	Cs
C2H3NO3	Oxamic acid	Cs	C1
C2H4N2O2	Oxalamide	C2h	C2
C2H5NO3	Nitric acid, ethyl ester	C1	Cs
C6H5CH2	benzyl radical	C2v	Cs
C6H5CH2	benzyl radical	C2v	Cs
C6H5F	Fluorobenzene	C2v	Cs
C6H5Cl	chlorobenzene	C2v	C1
C6H5CCH	phenylacetylene	C2v	Cs
C6H5CHCH2	Styrene	Cs	C1
C8H14	Bicyclo[2.2.2]octane	D3h	D3
C6H5OCH3	Anisole	Cs	C1
C6H12O2	Hexanoic acid	Cs	C1
C6H5COOH	benzoic acid	Cs	C1
CH3COC6H5	acetophenone	C1	Cs