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 B2PLYP=FULL/3-21G

		Point group
Species	Name	Experimental	Calculated
BH3NH3	borane ammonia	C3v	C3
CH3CN-	acetonitrile anion	C3v	C1
BO2	Boron dioxide	D∞h	C∞v
HCCO	ketenyl radical	C∞v	Cs
C4H6	1-Methylcyclopropene	C1	Cs
HCONHCH3	N-methylformamide	Cs	C1
CH3COCH3	Acetone	C2v	C2
CH2ClCH2OH2+	2-chloroethanol, protonated	C1	Cs
C6H10	3-Hexyne	C2v	C2
C2H5NO3	Nitric acid, ethyl ester	C1	Cs
C7H7+	cycloheptatrienyl cation	D7h	C2v