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/cc-pVQZ

		Point group
Species	Name	Experimental	Calculated
HD	Deuterium hydride	C∞v	D∞h
HDO	Water-d1	Cs	C2v
NH3NH3	Ammonia Dimer	C2h	Cs
H2OH2O	water dimer	Cs	C1
MgOH	magnesium hydroxide	C∞v	Cs
CH3SiH3	methyl silane	C3v	C3
CH3S	thiomethoxy	C3v	C1
C3	carbon trimer	C2v	D∞h
C4H6	1-Methylcyclopropene	C1	Cs
CH3COCH3	Acetone	C2v	C2
SO3-	Sulfur trioxide anion	D3h	C3v
C6H12O2	Hexanoic acid	Cs	C1