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/6-311+G(3df,2p)

		Point group
Species	Name	Experimental	Calculated
HD	Deuterium hydride	C∞v	D∞h
HD	Deuterium hydride	C∞v	D∞h
HDO	Water-d1	Cs	C2v
HDO	Water-d1	Cs	C2v
C2H	Ethynyl radical	C∞v	Cs
C2H	Ethynyl radical	C∞v	Cs
MgOH	magnesium hydroxide	C∞v	Cs
MgOH	magnesium hydroxide	C∞v	Cs
CH3SiH3	methyl silane	C3v	C3
CH3SiH3	methyl silane	C3v	C3
CH3S	thiomethoxy	C3v	C1
CH3S	thiomethoxy	C3v	C1
C3	carbon trimer	D∞h	Cs
C3	carbon trimer	D∞h	Cs
BO2	Boron dioxide	D∞h	C∞v
BO2	Boron dioxide	D∞h	C∞v
C4H6	1-Methylcyclopropene	C1	Cs
N(CH3)3	Trimethylamine	C3v	Cs
N(CH3)3	Trimethylamine	C3v	Cs
CH3COCH3	Acetone	C2v	C2
CH3COCH3	Acetone	C2v	C2
CH3COCH3	Acetone	C2v	C2
C3H6O	Oxetane	C2v	Cs
AlF3	Aluminum trifluoride	D3h	C2v
ClF3	Chlorine trifluoride	D3h	C2v
C5H8	1,3-Pentadiene, (Z)-	Cs	C1
C5H8	Ethenylcyclopropane	Cs	C1
C4H6O	Cyclobutanone	C2v	Cs
C4H6O	Cyclobutanone	C2v	Cs
C3H6O2	1,3-Dioxolane	C2	C1
C2H6N2O	Urea, methyl-	Cs	C1
C2H6N2O	Urea, methyl-	Cs	C1
CH3COOCH3	methyl acetate	Cs	C1
CH3COOCH3	methyl acetate	Cs	C1
C4H8O	Furan, tetrahydro-	Cs	C2
CH3COCH2CH3	2-Butanone	Cs	C1
C3H8O2	1,3-Propanediol	C1	C2v
C4H10O	1-Butanol	Cs	C1
C4H10O	Ethanol, 1,1-dimethyl-	Cs	C1
C(CH3)3SH	2-Propanethiol, 2-methyl-	Cs	C1
CH3CCl3	Ethane, 1,1,1-trichloro-	C3v	Cs
CH3CCl3	Ethane, 1,1,1-trichloro-	C3v	Cs
CH2ClCHCHCH3	2-Butene, 1-chloro-	Cs	C1
C6H8	Bicyclo[2.2.0]hex-1(4)-ene	D2h	C1
C6H8	Bicyclo[2.2.0]hex-1(4)-ene	D2h	C1
C6H8	(E)-hexa-2,3,4-triene	C2h	Cs
C6H10	1,5-Hexadiene	C2	C2h
C6H10	3-Hexyne	C2v	C2
C6H10	Bicyclo[3.1.0]hexane	Cs	C1
C6H12	hex-1-ene	C1	Cs
C6H12	2,3-dimethylbut-1-ene	Cs	C1
C6H14	Butane, 2,2-dimethyl-	C1	Cs
C6H14	Butane, 2,2-dimethyl-	C1	Cs
C3H3N3	1,3,5-Triazine	D3h	C3h
C2H4N4	1H-Tetrazole, 1-methyl-	Cs	C1
C2H4N4	1H-Tetrazole, 1-methyl-	Cs	C1
C5H7N	Cyclobutanecarbonitrile	Cs	C1
C2H5NO3	Nitric acid, ethyl ester	C1	Cs
C4H6O2	2,3-Butanedione	C2h	C1
C3H6O3	1,3,5-Trioxane	C3v	C3
C3H6O3	1,3,5-Trioxane	C3v	C3
C4H7NO	Ethoxyacetonitrile	Cs	C1
C3H7ONO	Propyl nitrite	Cs	C1
C5H8O	Methyl cyclopropyl ketone	Cs	C1
C5H8O	Cyclopentanone	C2	C1
C4H8O2	Ethyl acetate	Cs	C1
NH(CH3)CONH(CH3)	Urea, N,N'-dimethyl-	C2	C1
C4H8O2	1,3-Dioxane	Cs	C1
C5H10O	2-Pentanone	Cs	C1
B2F4	Diboron tetrafluoride	D2h	D2
C2H4N2S2	Ethanedithioamide	C2h	C1
C4H6OS	Vinyl sulfoxide	Cs	C1
C5H12S	1-Propanethiol, 2,2-dimethyl-	Cs	C1
C4H8Cl2	Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)-	C2	C1