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 B3LYPultrafine/aug-cc-pVTZ

		Point group
Species	Name	Experimental	Calculated
HD	Deuterium hydride	C∞v	D∞h
BH3+	boron trihydride cation	D3h	Cs
HDO	Water-d1	Cs	C2v
AlH3+	aluminum trihydride cation	D3h	C2v
AlH3+	aluminum trihydride cation	C2v	Cs
SiH2D2	silane-d2	C2v	Cs
C2H4+	Ethylene cation	D2h	D2
NH3NH3	Ammonia Dimer	C2h	Cs
H2OH2O	water dimer	Cs	C1
MgOH	magnesium hydroxide	C∞v	Cs
CH3SiH3	methyl silane	C3v	C3
CH3S	thiomethoxy	C3v	C1
GeH3CH3	methyl germane	C3v	C3
CH3CN-	acetonitrile anion	C3v	C1
CH3CN+	Acetonitrile cation	C3v	C1
BO2	Boron dioxide	D∞h	C∞v
HCCO	ketenyl radical	C∞v	Cs
OClO-	Chlorine dioxide anion	C2v	Cs
C4H6	1-Methylcyclopropene	C1	Cs
NO3	Nitrogen trioxide	D3h	C2v
HCONHCH3	N-methylformamide	Cs	C1
CH3COCH3	Acetone	C2v	C2
NF3-	Nitrogen trifluoride anion	Cs	C1
SO3-	Sulfur trioxide anion	D3h	C3v
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
C6H6	Benzene	D6h	C2h
C6H6	2,4-Hexadiyne	D3h	Cs
C6H10	3-Hexyne	C2v	C2
C6H12	Cyclohexane	D3d	S6
C6H14	Butane, 2,2-dimethyl-	C1	Cs
C3H3N3	1,3,5-Triazine	D3h	C2v
B3N3H6	borazine	D3h	Cs
C5H5NO	3(2H)-Pyridinone	Cs	C1
C5H5NO	4(1H)-Pryidinone	C2v	Cs
C6H5CHCH2	Styrene	Cs	C1
C6H12N2	Triethylenediamine	D3h	C1
C6F6	hexafluorobenzene	D6h	C2h