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 B1B95/aug-cc-pVDZ

		Point group
Species	Name	Experimental	Calculated
HD	Deuterium hydride	C∞v	D∞h
HDO	Water-d1	Cs	C2v
C2H	Ethynyl radical	Cs	C∞v
C2H4+	Ethylene cation	D2h	D2
HCN-	Hydrogen cyanide anion	Cs	C∞v
CH3S	thiomethoxy	C3v	C1
C3	carbon trimer	D∞h	C2v
B4H10	Tetraborane(10)	C2v	C1
C4H6	1-Methylcyclopropene	C1	Cs
NO3	Nitrogen trioxide	D3h	C2v
HCONHCH3	N-methylformamide	Cs	C1
CH3COCH3	Acetone	C2v	C2
CH3COCH3	Acetone	C2v	C2
CF3+	Trifluoromethyl cation	D3h	C3v
Al(CH3)3	trimethyl aluminum	C3h	C1
SO3-	Sulfur trioxide anion	D3h	C3v
C3H5Cl	1-Propene, 3-chloro-	Cs	C1
CH2ClCH2OH2+	2-chloroethanol, protonated	C1	Cs
C5H8	1,2-Pentadiene	C1	Cs
C4H6O	Cyclobutanone	C2v	Cs
C2H6N2O	Urea, methyl-	Cs	C1
C6H10	3-Hexyne	C2v	C2
C6H14	Butane, 2,2-dimethyl-	C1	Cs
C2H4N4	1H-Tetrazole, 1-methyl-	Cs	C1
C5H12O	Propane, 2-methoxy-2-methyl-	Cs	C1
C5H10S	3-Ethylthio-1-propene	Cs	C1
C3H5Cl3	Propane, 1,2,3-trichloro-	Cs	C1
C6H5CH3	toluene	Cs	C1
C5H5NO	4(1H)-Pryidinone	C2v	Cs
C6H12O2	Hexanoic acid	Cs	C1