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 MP2/6-31+G**

		Point group
Species	Name	Experimental	Calculated
HD	Deuterium hydride	C∞v	D∞h
HDO	Water-d1	Cs	C2v
HDO	Water-d1	Cs	C2v
C2H4+	Ethylene cation	D2h	D2
NH3NH3	Ammonia Dimer	C2h	Cs
NH3NH3	Ammonia Dimer	C2h	Cs
MgOH	magnesium hydroxide	C∞v	Cs
MgOH	magnesium hydroxide	C∞v	Cs
MgOH	magnesium hydroxide	C∞v	Cs
MgOH	magnesium hydroxide	C∞v	Cs
CH3S	thiomethoxy	C3v	C1
C3	carbon trimer	D∞h	C2v
CH2NN	diazomethane	C2v	Cs
BO2	Boron dioxide	D∞h	C∞v
BO2	Boron dioxide	D∞h	C∞v
HCCO	ketenyl radical	C∞v	Cs
HCNO	fulminic acid	C∞v	Cs
CaF2	Calcium difluoride	C2v	D∞h
C4H6	1-Methylcyclopropene	C1	Cs
CH3COO-	acetate anion	Cs	C1
C2H4O2	1,3-dioxetane	D2h	C2v
CH3CHNOH	Acetaldoxime	Cs	C1
HCONHCH3	N-methylformamide	Cs	C1
CH3COCH3	Acetone	C2v	C2
CH3COCH3	Acetone	C2v	C2
SO3-	Sulfur trioxide anion	D3h	C3v
CH2SHCH2SH	1,2-Ethanedithiol	C2h	C1
C2Cl2	dichloroacetylene	D∞h	C2h
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	1,3-Pentadiene, (Z)-	Cs	C1
C(NH2)H2CH2CH2CH3	1-Butanamine	C1	Cs
CH2CHOCHCH2	Vinyl ether	C2v	C1
C4H6O	Cyclobutanone	C2v	Cs
C4H6O	Cyclobutanone	C2v	Cs
C4H6O	Cyclobutanone	C2v	Cs
C4H6O	Furan, 2,5-dihydro-	C2v	Cs
C2H6N2O	Urea, methyl-	Cs	C1
C2H6N2O	Urea, methyl-	Cs	C1
C2H6N2O	Urea, methyl-	Cs	C1
C3H8S2	1,3-Propanedithiol	C2v	C1
CHCl2CHO	dichloroacetaldehyde	C1	Cs
C6H8	1,4-Cyclohexadiene	D2h	C2v
C6H8	Bicyclo[2.2.0]hex-1(4)-ene	D2h	C2v
C6H10	3-Hexyne	C2v	C2
C6H10	Bicyclo[3.1.0]hexane	Cs	C1
C6H10	Bicyclo[3.1.0]hexane	Cs	C1
C6H14	Butane, 2,2-dimethyl-	C1	Cs
C6H14	Butane, 2,2-dimethyl-	C1	Cs
C6H14	Butane, 2,2-dimethyl-	C1	Cs
C2H3NO3	Oxamic acid	Cs	C1
C2H4N2O2	Oxalamide	C2h	C2
C2H5NO3	Nitric acid, ethyl ester	C1	Cs
C4H6O2	2-Propenoic acid, methyl ester	C1	Cs
C4H6O2	2-Propenoic acid, methyl ester	C1	Cs
C4H7NO	Oxazole, 4,5-dihydro-2-methyl-	Cs	C1
HCONH2CN2H4	formamide aminomethanimine dimer	Cs	C1
C5H12O	Propane, 2-methoxy-2-methyl-	Cs	C1
C5H12O	Propane, 2-methoxy-2-methyl-	Cs	C1
C5H10S	3-Ethylthio-1-propene	Cs	C1
C5H10S	3-Ethylthio-1-propene	Cs	C1
B2Cl4	Diboron tetrachloride	D2d	D2
C5H5NO	3(2H)-Pyridinone	Cs	C1
C5H5NO	4(3H)-Pryidinone	Cs	C1
C5H5NO	4(3H)-Pryidinone	Cs	C1
C5H5NO	4(1H)-Pryidinone	C2v	Cs
C6H5CCH	phenylacetylene	C2v	C1
C6H5CHCH2	Styrene	Cs	C1
C8H14	Bicyclo[2.2.2]octane	D3h	D3
C6H12O2	Hexanoic acid	Cs	C1
C8H7N	Indole	Cs	C1
C6H5COOH	benzoic acid	Cs	C1
CH3COC6H5	acetophenone	C1	Cs