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 B3LYP/aug-cc-pVDZ

		Point group
Species	Name	Experimental	Calculated
C2H	Ethynyl radical	C∞v	Cs
C2H	Ethynyl radical	C∞v	Cs
C2H4+	Ethylene cation	D2h	D2
HCN-	Hydrogen cyanide anion	Cs	C∞v
CH3S	thiomethoxy	C3v	C1
C3	carbon trimer	D∞h	C2v
BO2	Boron dioxide	D∞h	C∞v
BO2	Boron dioxide	D∞h	C∞v
HCCO	ketenyl radical	C∞v	Cs
C4H2	Diacetylene	D∞h	C2h
C4H2	Diacetylene	C∞v	C2h
CH2CCHCH3	1,2-Butadiene	Cs	C1
C4H6	1-Methylcyclopropene	C1	Cs
CH3CHCHCH3	2-Butene, (E)-	C2h	C1
CH3CHCHCH3	2-Butene, (Z)-	C2v	C1
NO3	Nitrogen trioxide	D3h	C2v
HCONHCH3	N-methylformamide	Cs	C1
CH3CHNOH	Acetaldoxime	Cs	C1
CH3COCH3	Acetone	C2v	C2
CH3COCH3	Acetone	C2v	C2
Al(CH3)3	trimethyl aluminum	C3h	C3
SO3-	Sulfur trioxide anion	D3h	C3v
C3H5Cl	1-Propene, 3-chloro-	Cs	C1
CH2ClCH2OH2+	2-chloroethanol, protonated	C1	Cs
C(NH2)H2CH2CH2CH3	1-Butanamine	C1	Cs
C4H6O	Cyclobutanone	C2v	Cs
C2H6N2O	Urea, methyl-	Cs	C1
C(CH3)3SH	2-Propanethiol, 2-methyl-	Cs	C1
C6H8	(E)-hexa-2,3,4-triene	C2h	Cs
C6H10	3-Hexyne	C2v	C2
C6H12	hex-1-ene	C1	Cs
C6H14	Butane, 2,2-dimethyl-	C1	Cs
C2H4N4	1H-Tetrazole, 1-methyl-	Cs	C1
C3H6O3	1,3,5-Trioxane	C3v	C3
C3H6S3	Carbonotrithioic acid, dimethyl ester	C1	C2v
C6H12O2	Hexanoic acid	Cs	C1