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 G4

		Point group
Species	Name	Experimental	Calculated
HD	Deuterium hydride	C∞v	D∞h
BH3+	boron trihydride cation	D3h	Cs
CH4+	Methane cation	Td	Cs
HDO	Water-d1	Cs	C2v
AlH3+	aluminum trihydride cation	D3h	C2v
AlH3+	aluminum trihydride cation	C2v	Cs
C2H4+	Ethylene cation	D2h	D2
H2O2+	Hydrogen peroxide cation	C2v	C1
H2F2	Hydrogen fluoride dimer	Cs	C2h
MgOH	magnesium hydroxide	C∞v	Cs
CH3SiH3	methyl silane	C3v	C3
CH3S	thiomethoxy	C3v	C1
SiH3Cl	chlorosilane	C3v	C1
GeH3CH3	methyl germane	C3v	C3
CH3CN-	acetonitrile anion	C3v	C1
CH3CN+	Acetonitrile cation	C3v	C1
Li2O	dilithium oxide	D∞h	Cs
BO2	Boron dioxide	D∞h	C∞v
HCNO	fulminic acid	Cs	C1
OClO-	Chlorine dioxide anion	C2v	Cs
CaF2	Calcium difluoride	C2v	D∞h
C4H4	cyclobutadiene	D4h	D2h
NO3	Nitrogen trioxide	D3h	C2v
HCONHCH3	N-methylformamide	Cs	C1
CF3-	Trifluoromethyl anion	C3v	C1
NF3-	Nitrogen trifluoride anion	Cs	C1
SO3-	Sulfur trioxide anion	D3h	C3v
SiCl3	trichlorosilyl radical	C3v	C1
C3H5Cl	1-Propene, 3-chloro-	Cs	C1
CH2ClCH2OH2+	2-chloroethanol, protonated	C1	Cs
C(NH2)H2CH2CH2CH3	1-Butanamine	C1	Cs
C2H6N2O	Urea, methyl-	Cs	C1
CHCl2CHO	dichloroacetaldehyde	C1	Cs
CBrCl3	Methane, bromotrichloro-	C3v	C1
C6H10	3-Hexyne	C2v	C2
C6H12	Cyclohexane	D3d	S6
C6H12	(E)-2-Hexene	C1	Cs
C6H14	Butane, 2,2-dimethyl-	C1	Cs
C3H3N3	1,3,5-Triazine	D3h	C2v
C2O4--	oxalate anion	D2d	D2h
C2H5NO3	Nitric acid, ethyl ester	C1	Cs
HCONH2CN2H4	formamide aminomethanimine dimer	Cs	C1
PF5	Phosphorus pentafluoride	D3h	C2v
C5H5NO	3(2H)-Pyridinone	Cs	C1
C5H5NO	4(1H)-Pryidinone	C2v	Cs
C6H5CHCH2	Styrene	Cs	C1
(CH3)3CC(CH3)3	tetramethylbutane	D3d	D3
C2Cl6	hexachloroethane	D3d	Ci