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 TPSSh/6-31G*

		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
H2S-	Hydrogen sulfide anion	Cs	C2v
H2O2+	Hydrogen peroxide cation	C2v	C1
MgOH	magnesium hydroxide	C∞v	Cs
CH3S	thiomethoxy	C3v	C1
C3	carbon trimer	C2v	D∞h
C3H3-	Propargyl anion	Cs	C1
CH3CN-	acetonitrile anion	C3v	C1
CH3CN+	Acetonitrile cation	C3v	C1
BO2	Boron dioxide	D∞h	C∞v
BO2+	Boron dioxide cation	D∞h	C2v
CH3CO+	acetyl cation	C3v	Cs
CaF2	Calcium difluoride	C2v	D∞h
C4H4	cyclobutadiene	D4h	D2h
C4H6	1-Methylcyclopropene	C1	Cs
NO3	Nitrogen trioxide	D3h	C2v
C3H4O	Methylketene	Cs	C1
HCONHCH3	N-methylformamide	Cs	C1
CH3COCH3	Acetone	C2v	C2
NF3-	Nitrogen trifluoride anion	Cs	C1
SO3-	Sulfur trioxide anion	D3h	C3v
C3H5Cl	1-Propene, 3-chloro-	Cs	C1
CH2ClCH2OH2+	2-chloroethanol, protonated	C1	Cs
C5H5	cyclopentadienyl radical	D5h	Cs
C5H8	1,3-Pentadiene, (Z)-	Cs	C1
C5H8	1,2-Pentadiene	C1	Cs
C(NH2)H2CH2CH2CH3	1-Butanamine	C1	Cs
C(CH3)3NH2	2-Propanamine, 2-methyl-	C1	Cs
HOCH2COOH	Hydroxyacetic acid	Cs	C1
C4H6O	Cyclobutanone	C2v	Cs
C2H6N2O	Urea, methyl-	Cs	C1
C4H8S	Thiophene, tetrahydro-	C1	C2
CHCl2CHO	dichloroacetaldehyde	C1	Cs
CBrCl3	Methane, bromotrichloro-	C3v	Cs
C6H10	Cyclopentene, 4-methyl-	C1	Cs
C6H10	3-Hexyne	C2v	C2
C6H12	(E)-2-Hexene	C1	Cs
C6H12	3-methylenepentane	C1	C2
C6H12	Cyclopentane, methyl-	C1	Cs
C6H14	Butane, 2,2-dimethyl-	C1	Cs
C2O4--	oxalate anion	D2d	D2h
C2H5NO3	Nitric acid, ethyl ester	C1	Cs
HCONH2CN2H4	formamide aminomethanimine dimer	Cs	C1
C5H10O	Pentanal	Cs	C1
C5H5NO	4(1H)-Pryidinone	C2v	Cs
C6H5CHCH2	Styrene	Cs	C1