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/cc-pVTZ

		Point group
Species	Name	Experimental	Calculated
CH3S	thiomethoxy	C3v	C1
C3	carbon trimer	C2v	D∞h
HCNO	fulminic acid	Cs	C∞v
Li2S	dilithium sulfide	C2v	D∞h
C4H6	1-Methylcyclopropene	C1	Cs
NO3	Nitrogen trioxide	D3h	C2v
HCONHCH3	N-methylformamide	Cs	C1
CH3COCH3	Acetone	C2v	C2
CH2ClCH2OH2+	2-chloroethanol, protonated	C1	Cs
C2H6N2O	Urea, methyl-	Cs	C1
C6H6	2,4-Hexadiyne	D3h	D3d
C6H10	3-Hexyne	C2v	C2
C2H5NO3	Nitric acid, ethyl ester	C1	Cs
C8H14	Bicyclo[2.2.2]octane	D3h	D3
CH3COC6H5	acetophenone	C1	Cs