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 B3LYP/aug-cc-pVTZ

		Point group
Species	Name	Experimental	Calculated
HD	Deuterium hydride	C∞v	D∞h
HDO	Water-d1	Cs	C2v
B2H6+	Diborane cation	Cs	C1
C2H	Ethynyl radical	C∞v	Cs
C2H	Ethynyl radical	C∞v	Cs
C2H4+	Ethylene cation	D2h	D2
HCN-	Hydrogen cyanide anion	Cs	C∞v
NH3NH3	Ammonia Dimer	C2h	Cs
NH3NH3	Ammonia Dimer	C2h	Cs
H2OH2O	water dimer	Cs	C1
MgOH	magnesium hydroxide	C∞v	Cs
MgOH	magnesium hydroxide	C∞v	Cs
CH3SiH3	methyl silane	C3v	C3
CH3S	thiomethoxy	C3v	C1
C3	carbon trimer	C2v	D∞h
HCCO	ketenyl radical	C∞v	Cs
Na2O	disodium monoxide	C2v	D∞h
C4H6	1-Methylcyclopropene	C1	Cs
CH3NO2	Methane, nitro-	Cs	C1
HCONHCH3	N-methylformamide	Cs	C1
CH3COCH3	Acetone	C2v	C2
AlF3	Aluminum trifluoride	D3h	C2v
SO3-	Sulfur trioxide anion	D3h	C3v
C3H5Cl	1-Propene, 3-chloro-	Cs	C1
CH2ClCH2OH2+	2-chloroethanol, protonated	C1	Cs
C5H8	1,3-Pentadiene, (Z)-	Cs	C1
C5H8	1,2-Pentadiene	C1	Cs
C(NH2)H2CH2CH2CH3	1-Butanamine	C1	Cs
C(CH3)3NH2	2-Propanamine, 2-methyl-	C1	Cs
C4H6O	Cyclobutanone	C2v	Cs
C2H6N2O	Urea, methyl-	Cs	C1
C4H8S	Thiophene, tetrahydro-	C1	C2
CHCl2CHO	dichloroacetaldehyde	C1	Cs
CBrCl3	Methane, bromotrichloro-	C3v	Cs
C6H6	Benzene	D6h	D2h
C6H6	2,4-Hexadiyne	D3h	Cs
C6H10	3-Hexyne	C2v	C2
C6H12	(E)-2-Hexene	C1	Cs
C6H12	3-methylenepentane	C1	C2
C6H14	Butane, 2,2-dimethyl-	C1	Cs
C2O4--	oxalate anion	D2d	D2h
HCONH2CN2H4	formamide aminomethanimine dimer	Cs	C1
C5H10S	3-Ethylthio-1-propene	Cs	C1
C7H7+	cycloheptatrienyl cation	D7h	C2v
C5H5NO	3(2H)-Pyridinone	Cs	C1
(CH3)3CC(CH3)3	tetramethylbutane	D3d	C1
C6H12O2	Hexanoic acid	Cs	C1
Fe(C5H5)2	ferrocene	D5h	Cs