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 MP3=FULL/6-31+G**

		Point group
Species	Name	Experimental	Calculated
HD	Deuterium hydride	C∞v	D∞h
BH3+	boron trihydride cation	D3h	C2v
CH4+	Methane cation	Td	C1
HDO	Water-d1	Cs	C2v
AlH3+	aluminum trihydride cation	D3h	C2v
H2S-	Hydrogen sulfide anion	Cs	C2v
H2O2+	Hydrogen peroxide cation	C2v	C1
CH3S	thiomethoxy	C3v	C1
C3H3-	Propargyl anion	Cs	C1
CH3CN+	Acetonitrile cation	C3v	C1
BO2	Boron dioxide	D∞h	C∞v
CH3CO+	acetyl cation	C3v	Cs
Na2O	disodium monoxide	C2v	D∞h
CaF2	Calcium difluoride	C2v	D∞h
H2CCCCH2	Butatriene	D2h	C2v
C4H4	cyclobutadiene	D4h	D2h
CH3CCCH3	2-Butyne	D3h	C1
NO3	Nitrogen trioxide	D3h	C2v
C3H4O	Methylketene	Cs	C1
HCONHCH3	N-methylformamide	Cs	C1
NF3-	Nitrogen trifluoride anion	Cs	C1
SO3-	Sulfur trioxide anion	D3h	C3v
CH2ClCH2OH2+	2-chloroethanol, protonated	C1	Cs
SeOCl2	selenium oxychloride	Cs	C1
C5H5	cyclopentadienyl radical	D5h	C2v
C5H8	1,3-Pentadiene, (Z)-	Cs	C1
C5H8	1,2-Pentadiene	C1	Cs
C5H8	2,3-Pentadiene	C2	C1
C(CH3)3NH2	2-Propanamine, 2-methyl-	C1	Cs
C(NH2)H2CH2CH2CH3	1-Butanamine	C1	Cs
HOCH2COOH	Hydroxyacetic acid	Cs	C1
C4H6O	Cyclobutanone	C2v	Cs
C2H6N2O	Urea, methyl-	Cs	C1
C4H8S	Thiophene, tetrahydro-	C1	C2
CHCl2CHO	dichloroacetaldehyde	C1	Cs
CBrCl3	Methane, bromotrichloro-	C3v	Cs
C6H4	(Z)-Hexa-1,5-diyne-3-ene	C2v	Cs
C6H4	(E)-Hexa-1,5-diyne-3-ene	C2h	C1
C6H6	2,4-Hexadiyne	D3h	C1
C6H8	(Z)-hexa-2,3,4-triene	C2v	C1
C6H8	(E)-hexa-2,3,4-triene	C2h	C1
C6H10	Cyclopentene, 4-methyl-	C1	Cs
C6H10	1-Butyne, 3,3-dimethyl-	C3v	C1
C6H10	3-Hexyne	C2v	C2
C6H12	Cyclopentane, methyl-	C1	Cs
C6H12	3-methylenepentane	C1	C2
C6H12	(E)-2-Hexene	C1	Cs
C6H14	Butane, 2,2-dimethyl-	C1	Cs
C2O4--	oxalate anion	D2d	D2h
C2H5NO3	Nitric acid, ethyl ester	C1	Cs
HCONH2CN2H4	formamide aminomethanimine dimer	Cs	C1
C5H10O	Pentanal	Cs	C1
C5H5NO	4(1H)-Pryidinone	C2v	Cs
C8H6	Pentalene	C2h	Cs
C6H5CHCH2	Styrene	Cs	C1
C6H5NO2	Nitrobenzene	C2v	Cs
C10H8	naphthalene	D2h	Cs
C10H8	Azulene	C2v	Cs
C6N4-	tetracyanoethylene anion	D2h	C1
C6N4	Tetracyanoethylene	D2h	Cs
Fe(C5H5)2	ferrocene	D5h	C1
C12H8	Acenaphthylene	C2v	Cs
C12H10	biphenyl	D2	C1
C6F6	hexafluorobenzene	D6h	Cs
C14H10	Phenanthrene	C2v	Cs
C12H10N2	azobenzene	C2h	Cs