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 BLYP/cc-pV(T+d)Z

		Point group
Species	Name	Experimental	Calculated
C2H	Ethynyl radical	C∞v	Cs
HCN+	hydrogen cyanide cation	C∞v	Cs
BO2	Boron dioxide	D∞h	C∞v
HCNO	fulminic acid	C∞v	Cs
CH3NO2	Methane, nitro-	Cs	C1
C(NH2)H2CH2CH2CH3	1-Butanamine	C1	Cs
C6H8	(E)-hexa-2,3,4-triene	C2h	Cs
C6H12	hex-1-ene	C1	Cs
C6H14	Butane, 2,2-dimethyl-	C1	Cs