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 SVWN/aug-cc-pVDZ

		Point group
Species	Name	Experimental	Calculated
SiH2D2	silane-d2	C2v	Cs
NH3NH3	Ammonia Dimer	C2h	C1
C4H6	1-Methylcyclopropene	C1	Cs
HCONHCH3	N-methylformamide	Cs	C1
CH3COCH3	Acetone	C2v	C2
CH3COCH3	Acetone	C2v	C2
C3H5Cl	1-Propene, 3-chloro-	Cs	C1
CH2ClCH2OH2+	2-chloroethanol, protonated	C1	Cs
C(NH2)H2CH2CH2CH3	1-Butanamine	C1	Cs
CH3COOCH3	methyl acetate	Cs	C1
C6H10	3-Hexyne	C2v	C2
C6H12	Cyclohexane	D3d	S6
C6H14	Butane, 2,2-dimethyl-	C1	Cs
HCONH2CN2H4	formamide aminomethanimine dimer	Cs	C1
C3H5Cl3	Propane, 1,2,3-trichloro-	Cs	C1
C6H5CHCH2	Styrene	Cs	C1
C6H5CH2CH3	Ethylbenzene	Cs	C1
C6H12O2	Hexanoic acid	Cs	C1