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 G3MP2

		Point group
Species	Name	Experimental	Calculated
AlH₃^-	aluminum trihydride anion	D_3h	C₁
C₂H₄⁺	Ethylene cation	D_2h	D₂
MgOH	magnesium hydroxide	C_∞v	C_s
CH₃CN^-	acetonitrile anion	C_3v	C₁
BO₂	Boron dioxide	D_∞h	C_∞v
HCCO	ketenyl radical	C_∞v	C_s