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 [email protected].

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

Species with point groups that differ from experiment at HF/6-31G*

		Point group
Species	Name	Experimental	Calculated
HD	Deuterium hydride	C∞v	D∞h
HD	Deuterium hydride	C∞v	D∞h
HDO	Water-d1	Cs	C2v
HDO	Water-d1	Cs	C2v
H2S-	Hydrogen sulfide anion	Cs	C2v
C2H	Ethynyl radical	C∞v	Cs
C2H4+	Ethylene cation	D2h	D2
NH3NH3	Ammonia Dimer	C2h	Cs
NH3NH3	Ammonia Dimer	Cs	C1
H2O2+	Hydrogen peroxide cation	C2v	C1
MgOH	magnesium hydroxide	C∞v	Cs
MgOH	magnesium hydroxide	C∞v	Cs
MgOH	magnesium hydroxide	C∞v	Cs
CH3S	thiomethoxy	C3v	C1
CH3S	thiomethoxy	C3v	C1
CH3S	thiomethoxy	C3v	C1
CH3CN-	acetonitrile anion	C3v	C1
BO2	Boron dioxide	D∞h	C∞v
BO2	Boron dioxide	D∞h	C∞v
BO2+	Boron dioxide cation	D∞h	C2v
BO2+	Boron dioxide cation	D∞h	C2v
HCCO	ketenyl radical	C∞v	Cs
HCCO	ketenyl radical	Cs	C∞v
Be(OH)2	Beryllium hydroxide	C2v	C2
OClO-	Chlorine dioxide anion	C2v	Cs
CaF2	Calcium difluoride	C2v	D∞h
CaF2	Calcium difluoride	C2v	D∞h
C4H6	1-Methylcyclopropene	C1	Cs
CH3CH2CH2CH3	Butane	C2h	C2
NO3	Nitrogen trioxide	D3h	C2v
NO3	Nitrogen trioxide	D3h	C2v
HOCH2CN	cyanomethanol	C1	Cs
NH2CONH2+	Urea cation	C2v	C1
CH3COOH	Acetic acid	Cs	C1
HCONHCH3	N-methylformamide	Cs	C1
CH3COCH3	Acetone	C2v	C2
NF3-	Nitrogen trifluoride anion	Cs	C1
SO3-	Sulfur trioxide anion	D3h	C3v
NH2CSNH2	Thiourea	C2	C2v
C3H5Cl	1-Propene, 3-chloro-	Cs	C1
C3H5Cl	1-Propene, 3-chloro-	Cs	C1
C3H5Cl	1-Propene, 3-chloro-	Cs	C1
CH2ClCH2OH2+	2-chloroethanol, protonated	C1	Cs
C5H8	1,2-Pentadiene	C1	Cs
C(NH2)H2CH2CH2CH3	1-Butanamine	C1	Cs
C(NH2)H2CH2CH2CH3	1-Butanamine	C1	Cs
C(CH3)3NH2	2-Propanamine, 2-methyl-	C1	Cs
CHOOCHO	diformyl ether	C2v	C2
C4H6O	Cyclobutanone	C2v	Cs
CH3CH2COOH	Propanoic Acid	Cs	C1
C2H6N2O	Urea, methyl-	Cs	C1
C2H6N2O	Urea, methyl-	Cs	C1
C2H6N2O	Urea, methyl-	Cs	C1
C3H8O2	Methane, dimethoxy-	C2v	C2
C4H10O	Ethanol, 1,1-dimethyl-	Cs	C1
C4H8S	Thiophene, tetrahydro-	C1	C2
CHCl2CHO	dichloroacetaldehyde	C1	Cs
C6H6	2,4-Hexadiyne	D3h	D3d
C6H10	3-Hexyne	C2v	C2
C6H10	Cyclopentene, 4-methyl-	C1	Cs
C6H12	(E)-2-Hexene	C1	Cs
C6H12	3-methylenepentane	C1	C2
C6H12	Cyclopentane, methyl-	C1	Cs
C6H14	Butane, 2,2-dimethyl-	C1	Cs
C6H14	Butane, 2,2-dimethyl-	C1	Cs
C6H14	Butane, 2,2-dimethyl-	C1	Cs
C5H7N	Cyclobutanecarbonitrile	Cs	C1
C2O4--	oxalate anion	D2d	D2h
C2O4--	oxalate anion	D2d	D2h
C2H5NO3	Nitric acid, ethyl ester	C1	Cs
C4H7NO	Ethoxyacetonitrile	Cs	C1
HCONH2CN2H4	formamide aminomethanimine dimer	Cs	C1
HCONH2CN2H4	formamide aminomethanimine dimer	Cs	C1
C5H10O	Pentanal	Cs	C1
C5H10O	Pentanal	Cs	C1
C7H7+	cycloheptatrienyl cation	D7h	Cs
C5H5NO	3(2H)-Pyridinone	Cs	C1
C5H5NO	4(3H)-Pryidinone	Cs	C1
C5H5NO	4(1H)-Pryidinone	C2v	Cs
C5H5NO	4(1H)-Pryidinone	C2v	Cs
C5H5NO	4(1H)-Pryidinone	C2v	Cs
C6H5CHCH2	Styrene	Cs	C1
C6H5CHCH2	Styrene	Cs	C1
C4F4	tetrafluorcyclobutadiene	D4h	D2h
CH3COC6H5	acetophenone	C1	Cs
C19H16	Triphenylmethane	C3	C1