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/cc-pV(T+d)Z

		Point group
Species	Name	Experimental	Calculated
HDO	Water-d1	Cs	C2v
H2OH2O	water dimer	Cs	Ci
MgOH	magnesium hydroxide	C∞v	Cs
NO3	Nitrogen trioxide	D3h	C2v
CH3COCH3	Acetone	C2v	C2
C5H8	1,2-Pentadiene	C1	Cs
C5H8	1,3-Pentadiene, (Z)-	Cs	C1
C(NH2)H2CH2CH2CH3	1-Butanamine	C1	Cs
H2NCH2COOH	Glycine	Cs	C1
C4H6O	Cyclobutanone	C2v	Cs
C2H6N2O	Urea, methyl-	Cs	C1
C6H6	2,4-Hexadiyne	D3h	D3d
C6H8	(E)-hexa-2,3,4-triene	C2h	Cs
C6H10	3-Hexyne	C2v	C1
C6H12	hex-1-ene	C1	Cs
C6H14	Butane, 2,2-dimethyl-	C1	Cs
C2H4N4	1H-Tetrazole, 1-methyl-	Cs	C1
C5H12O	Propane, 2-methoxy-2-methyl-	Cs	C1
C5H5NO	4(1H)-Pryidinone	C2v	Cs