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 DREIDING

		Point group
Species	Name	Experimental	Calculated
CH2	Methylene	C2v	D∞h
HCO	Formyl radical	Cs	C∞v
HCF	Fluoromethylene	Cs	C∞v
MgOH	magnesium hydroxide	C∞v	Cs
CH3S	thiomethoxy	C3v	C1
C3H7	n-Propyl radical	C1	Cs
C2H5N	Aziridine	Cs	C1
CF2	Difluoromethylene	C2v	D∞h
OClO	Chlorine dioxide	C2v	D∞h
CCl2	dichloromethylene	C2v	D∞h
CH2CHCHCH2	1,3-Butadiene	C2h	C2
CH2CH(CH3)2	Isobutyl radical	Cs	C1
CH3NO2	Methane, nitro-	Cs	C1
CH3CHNOH	Acetaldoxime	Cs	C1
C5H6	3-Penten-1-yne, (E)-	Cs	C1
C5H6	Cyclopropylacetylene	Cs	C1
C5H8	1,3-Pentadiene, (E)-	Cs	C1
C5H8	1,4-Pentadiene	C2	C1
C3H2N2	Malononitrile	C2v	Cs
C4H5N	(Z)-2-Butenenitrile	Cs	C1
C4H8O	Cyclobutanol	Cs	C1
H2SO4	Sulfuric acid	C2	C1
CH2CHSCHCH2	Divinyl sulfide	C2	C1
C2H6O2S	Dimethyl sulfone	C2v	Cs
C(CH3)3SH	2-Propanethiol, 2-methyl-	Cs	C1
SO2Cl2	Sulfuryl chloride	C2v	Cs
CH3CCl(CH3)CH3	Propane, 2-chloro-2-methyl-	C3v	C1
C6H4	(Z)-Hexa-1,5-diyne-3-ene	C2v	Cs
C6H4	(E)-Hexa-1,5-diyne-3-ene	C2h	Cs
C6H6	2,4-Hexadiyne	D3h	C3v
C6H8	(E)-hexa-1,3,5-triene	C2h	Cs
C6H8	1,4-Cyclohexadiene	D2h	C2v
C6H8	Bicyclo[2.2.0]hex-1(4)-ene	D2h	C1
C6H8	(Z)-hexa-2,3,4-triene	C2v	Cs
C6H10	2,4-Hexadiene, (E,E)-	C2h	Cs
C6H10	3-Hexyne	C2v	Cs
C6H10	2-Hexyne	Cs	C1
C6H12	hex-1-ene	C1	Cs
C6H14	Butane, 2,2-dimethyl-	C1	Cs
C6H14	Butane, 2,3-dimethyl-	C2h	C1
C6H14	Pentane, 3-methyl-	Cs	C1
C4H4N2	Succinonitrile	C2h	Cs
C5H5N	Bicyclo[1.1.0]butane-1-carbonitrile	Cs	C1
C5H9N	Propanenitrile, 2,2-dimethyl-	C3v	Cs
C4H12N2	2-Methyl-1,2-propanediamine	Cs	C1
C3H6O3	1,3,5-Trioxane	C3v	C1
C5H10O	2H-Pyran, tetrahydro-	Cs	C1
C4H10O2	1,1-Dimethoxyethane	Cs	C1
C4H11NO	Diethylhydroxylamine	Cs	C1
C5H12O	Propane, 2-methoxy-2-methyl-	Cs	C1
PF5	Phosphorus pentafluoride	D3h	C4v
C3H4O2S	2H-Thiete-1,1-dioxide	Cs	C1
C5H10S	2H-Thiopyran, tetrahydro-	Cs	C1
C5H12S	Propane, 2-methyl-2-(methylthio)-	Cs	C1
C5H12S	Propane, 2-(ethylthio)-	Cs	C1
PCl5	Phosphorus pentachloride	D3h	C4v
C3H5Cl3	Propane, 1,2,3-trichloro-	Cs	C1
C6H5NH2	aniline	Cs	C1
C6H5CHCH2	Styrene	Cs	C1
C6H5NO2	Nitrobenzene	C2v	Cs