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 HF/6-311+G(3df,2p)

		Point group
Species	Name	Experimental	Calculated
HD	Deuterium hydride	C∞v	D∞h
CH3S	thiomethoxy	C3v	C1
C3	carbon trimer	C2v	D∞h
BO2	Boron dioxide	D∞h	C∞v
BO2	Boron dioxide	D∞h	C∞v
HCCO	ketenyl radical	C∞v	Cs
C4H6	1-Methylcyclopropene	C1	Cs
CH3COCH3	Acetone	C2v	C2
C3H5Cl	1-Propene, 3-chloro-	Cs	C1
C4H6O	Cyclobutanone	C2v	Cs
C2H6N2O	Urea, methyl-	Cs	C1
C3H8O2	1,3-Propanediol	C1	C2v
C6H10	2-Hexyne	Cs	C1
C6H14	Butane, 2,2-dimethyl-	C1	Cs
HCONH2CN2H4	formamide aminomethanimine dimer	Cs	C1
C3H5Cl3	Propane, 1,2,3-trichloro-	Cs	C1
C6H5CH3	toluene	Cs	C1
C5H5NO	3(2H)-Pyridinone	Cs	C1
C5H5NO	4(1H)-Pryidinone	C2v	Cs
C6H5CHCH2	Styrene	Cs	C1