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

---

NIST policy on privacy, security, and accessibility.

---

© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

IV.D.3.a. (XVIII.A.3.)

Species with point groups that differ from experiment at B97D3/3-21G

		Point group
Species	Name	Experimental	Calculated
HD	Deuterium hydride	C∞v	D∞h
BH3+	boron trihydride cation	D3h	C2v
CH4+	Methane cation	Td	Cs
HDO	Water-d1	Cs	C2v
AlH3+	aluminum trihydride cation	D3h	C2v
SiH2D2	silane-d2	C2v	C1
H2S-	Hydrogen sulfide anion	Cs	C2v
CaH2	Calcium Hydride	C2v	D∞h
C2H	Ethynyl radical	C∞v	Cs
C2H+	Ethynyl cation	C∞v	Cs
C2H+	Ethynyl cation	Cs	C∞v
H2OH2O	water dimer	Cs	C1
MgOH	magnesium hydroxide	C∞v	Cs
CH3S	thiomethoxy	C3v	C1
ZnCH2	Zinc methylene	C2v	C1
CH3I	methyl iodide	C3v	C1
HCCN	cyanomethylene	Cs	C∞v
CH3CN-	acetonitrile anion	C3v	C1
CH3CN+	Acetonitrile cation	C3v	C1
BO2	Boron dioxide	D∞h	C∞v
HCCO	ketenyl radical	C∞v	Cs
CH3OO-	methylperoxy anion	Cs	C1
CaF2	Calcium difluoride	C2v	D∞h
Zn(CH3)2	dimethyl zinc	D3d	D3
Zn(CH3)2	dimethyl zinc	C2v	D3d
C4H4	cyclobutadiene	D4h	D2h
CHCCH2CH3	1-Butyne	Cs	C1
C4H6	1-Methylcyclopropene	C1	Cs
NO3	Nitrogen trioxide	D3h	C2v
C3H4O	Methylketene	Cs	C1
CH3COCH3	Acetone	C2v	C2
SO3-	Sulfur trioxide anion	D3h	C3v
C3H5Cl	1-Propene, 3-chloro-	Cs	C1
CH2BrCH2Br	Ethane, 1,2-dibromo-	C2	C1
C5H5	cyclopentadienyl radical	D5h	C2v
C5H6	Cyclopropylacetylene	Cs	C1
C5H8	1,3-Pentadiene, (Z)-	Cs	C1
C5H8	1,2-Pentadiene	C1	Cs
C5H8	2,3-Pentadiene	C2	C1
C5H8	1-pentyne	Cs	C1
C(NH2)H2CH2CH2CH3	1-Butanamine	C1	Cs
C(CH3)3NH2	2-Propanamine, 2-methyl-	C1	Cs
HOCH2COOH	Hydroxyacetic acid	Cs	C1
CH3OCH2CN	Methoxyacetonitrile	Cs	C1
C4H6O	Cyclobutanone	C2v	Cs
C3H6O2	1,3-Dioxolane	Cs	C1
C2H6N2O	Urea, methyl-	Cs	C1
C4H8S	Thiophene, tetrahydro-	C1	C2
CHCl2CHO	dichloroacetaldehyde	C1	Cs
CaCO3	Calcium Carbonate	C2v	Cs
CBrCl3	Methane, bromotrichloro-	C3v	Cs
C6H6	2,4-Hexadiyne	D3d	C1
C6H10	3-Hexyne	C2v	C2
C6H12	3-methylenepentane	C1	C2
C6H12	(E)-2-Hexene	C1	Cs
C6H14	Butane, 2,2-dimethyl-	C1	Cs
C2O4--	oxalate anion	D2d	D2h
HCONH2CN2H4	formamide aminomethanimine dimer	Cs	C1
C5H10O	2-Pentanone	C1	Cs
B2F4	Diboron tetrafluoride	D2h	D2d
C5H10S	3-Ethylthio-1-propene	Cs	C1
B2Cl4	Diboron tetrachloride	C1	D2h
C5H5NO	3(2H)-Pyridinone	Cs	C1
C8H14	Bicyclo[2.2.2]octane	D3h	D3
C6H12O2	Hexanoic acid	Cs	C1
C4F4	tetrafluorcyclobutadiene	D4h	D2h