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 G3B3

		Point group
Species	Name	Experimental	Calculated
AlH3+	aluminum trihydride cation	D3h	C2v
AlH3+	aluminum trihydride cation	C2v	Cs
H2S-	Hydrogen sulfide anion	Cs	C2v
C2H4+	Ethylene cation	D2h	D2
H5O2+	Dihydroxonium ion	C2	C1
HNNNH+	1,2-Triazadienium	C2	C1
CH3CN-	acetonitrile anion	C3v	C1
Li2O	dilithium oxide	D∞h	C2v
HCCO	ketenyl radical	C∞v	Cs
HCCO	ketenyl radical	Cs	C∞v
OClO-	Chlorine dioxide anion	C2v	Cs
CaF2	Calcium difluoride	C2v	D∞h
C4H4	cyclobutadiene	D4h	D2h
C4H6	1-Methylcyclopropene	C1	Cs
NH2CONH2+	Urea cation	C2v	C1
HCONHCH3	N-methylformamide	Cs	C1
CF3+	Trifluoromethyl cation	D3h	C3v
SO3-	Sulfur trioxide anion	D3h	C3v
CH2ClCH2OH2+	2-chloroethanol, protonated	C1	Cs
C5H5	cyclopentadienyl radical	D5h	C2v
C(NH2)H2CH2CH2CH3	1-Butanamine	C1	Cs
CHCl2CHO	dichloroacetaldehyde	C1	Cs
C6H10	3-Hexyne	C2v	C2
C6H14	Butane, 2,2-dimethyl-	C1	Cs
C2H5NO3	Nitric acid, ethyl ester	C1	Cs
HCONH2CN2H4	formamide aminomethanimine dimer	Cs	C1
C5H5NO	4(1H)-Pryidinone	C2v	Cs
C8H14	Bicyclo[2.2.2]octane	D3h	D3
CH3COC6H5	acetophenone	C1	Cs