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/CEP-31G

		Point group
Species	Name	Experimental	Calculated
HD	Deuterium hydride	C∞v	D∞h
HDO	Water-d1	Cs	C2v
BeOH	beryllium monohydroxide	Cs	C∞v
BeOH	beryllium monohydroxide	Cs	C∞v
H2OH2O	water dimer	Cs	Ci
H2OH2O	water dimer	Cs	Ci
CH3SiH3	methyl silane	C3v	C3
HCCO	ketenyl radical	C∞v	Cs
CaF2	Calcium difluoride	C2v	D∞h
CH3OCHO	methyl formate	Cs	C1
HCOOHH2O	Formic acid water dimer	C1	Cs
AlF3	Aluminum trifluoride	D3h	C2v
C3H5Cl	1-Propene, 3-chloro-	Cs	C1
C5H8	1,2-Pentadiene	C1	Cs
C(NH2)H2CH2CH2CH3	1-Butanamine	C1	Cs
C4H6O	Cyclobutanone	C2v	Cs
C2H6N2O	Urea, methyl-	Cs	C1
C6H6	2,4-Hexadiyne	D3h	D3d
C6H10	2-Hexyne	Cs	C1
C6H12	Cyclohexane	D3d	S6
C6H14	Butane, 2,2-dimethyl-	C1	Cs
C2H4N4	1H-Tetrazole, 1-methyl-	Cs	C1
HCONH2CN2H4	formamide aminomethanimine dimer	Cs	C1
C5H10S	3-Ethylthio-1-propene	Cs	C1
C5H12S	Propane, 2-methyl-2-(methylthio)-	Cs	C1
C6H5CH3	toluene	Cs	C1
C5H5NO	3(2H)-Pyridinone	Cs	C1
C6H5Br	bromobenzene	C2v	Cs
C6H5CH2CH3	Ethylbenzene	Cs	C1