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 BLYP/6-31G*

		Point group
Species	Name	Experimental	Calculated
HD	Deuterium hydride	C∞v	D∞h
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
C2H	Ethynyl radical	C∞v	Cs
C2H	Ethynyl radical	C∞v	Cs
C2H+	Ethynyl cation	C∞v	Cs
C2H4+	Ethylene cation	D2h	D2
H2F2	Hydrogen fluoride dimer	Cs	C1
NaOH	sodium 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
CH3S	thiomethoxy	C3v	C1
ZnCH2	Zinc methylene	C2v	C1
C3H3	cyclopropenyl radical	D3h	C2v
CH3CN-	acetonitrile anion	C3v	C1
CH3CN+	Acetonitrile cation	C3v	C1
BO2	Boron dioxide	D∞h	C∞v
BO2+	Boron dioxide cation	D∞h	C2v
HCCO	ketenyl radical	C∞v	Cs
HCCO	ketenyl radical	C∞v	Cs
HCNO	fulminic acid	C∞v	Cs
CHONH2	formamide	Cs	C1
CaF2	Calcium difluoride	C2v	D∞h
CaF2	Calcium difluoride	C2v	D∞h
C4H4	cyclobutadiene	D4h	D2h
C4H6	1-Methylcyclopropene	C1	Cs
NO3	Nitrogen trioxide	D3h	C2v
C3H4O	Methylketene	Cs	C1
NH2CONH2+	Urea cation	C2v	Cs
HCONHCH3	N-methylformamide	Cs	C1
CH3COCH3	Acetone	C2v	C2
C2F2	difluoroacetylene	D∞h	C2h
NF3-	Nitrogen trifluoride anion	Cs	C1
SO3-	Sulfur trioxide anion	D3h	C3v
SO3-	Sulfur trioxide anion	D3h	C3v
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
C5H8	1,2-Pentadiene	C1	Cs
C5H8	2,3-Pentadiene	C2	C1
C(NH2)H2CH2CH2CH3	1-Butanamine	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
C4H6O	Cyclobutanone	C2v	Cs
C2H6N2O	Urea, methyl-	Cs	C1
C2H6N2O	Urea, methyl-	Cs	C1
C4H8S	Thiophene, tetrahydro-	C1	C2
CHCl2CHO	dichloroacetaldehyde	C1	Cs
CHCl2CHO	dichloroacetaldehyde	C1	Cs
CaCO3	Calcium Carbonate	C2v	Cs
CBrCl3	Methane, bromotrichloro-	C3v	Cs
C6H6	2,4-Hexadiyne	D3h	D3
C6H10	3-Hexyne	C2v	C2
C6H12	(E)-2-Hexene	C1	Cs
C6H12	3-methylenepentane	C1	C2
C6H14	Butane, 2,2-dimethyl-	C1	Cs
C6H14	Butane, 2,2-dimethyl-	C1	Cs
C2H4N4	1H-Tetrazole, 1-methyl-	Cs	C1
C2O4--	oxalate anion	D2d	D2h
C2H5NO3	Nitric acid, ethyl ester	C1	Cs
HCONH2CN2H4	formamide aminomethanimine dimer	Cs	C1
C5H10O	2-Pentanone	C1	Cs
C5H10O	Pentanal	Cs	C1
B2F4	Diboron tetrafluoride	D2h	D2d
CH6N4S	Carbonothioic dihydrazide	C1	C2
C2H6O3S	Sulfurous acid, dimethyl ester	C1	Cs
C5H10S	3-Ethylthio-1-propene	Cs	C1
C5H5NO	4(3H)-Pryidinone	Cs	C1
C5H5NO	4(1H)-Pryidinone	C2v	Cs
C6H5CHCH2	Styrene	Cs	C1
C8H14	Bicyclo[2.2.2]octane	D3h	D3
C8H14	Bicyclo[2.2.2]octane	D3h	D3
C6H12O2	Hexanoic acid	Cs	C1
C4F4	tetrafluorcyclobutadiene	D4h	D2h
CH3COC6H5	acetophenone	C1	Cs
Fe(CO)5	Iron pentacarbonyl	D3h	C3h