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/STO-3G

		Point group
Species	Name	Experimental	Calculated
HD	Deuterium hydride	C∞v	D∞h
CH3	Methyl radical	D3h	C3v
CH3	Methyl radical	D3h	C3v
HDO	Water-d1	Cs	C2v
SiH3	Silyl radical	C3v	Cs
C2H4+	Ethylene cation	D2h	D2
HCN+	hydrogen cyanide cation	C∞v	Cs
NH3NH3	Ammonia Dimer	Cs	C1
H2F2	Hydrogen fluoride dimer	Cs	C1
NaOH	sodium hydroxide	C∞v	Cs
MgOH	magnesium hydroxide	C∞v	Cs
MgOH	magnesium hydroxide	C∞v	Cs
CH3S	thiomethoxy	C3v	C1
HCCO	ketenyl radical	C∞v	Cs
HCNO	fulminic acid	C∞v	Cs
PO2	Phosphorus dioxide	C2v	Cs
Li2S	dilithium sulfide	C2v	D∞h
CaF2	Calcium difluoride	C2v	D∞h
C4	Carbon tetramer	D∞h	C2h
C4	Carbon tetramer	D∞h	C2h
C4H6	1-Methylcyclopropene	C1	Cs
CH3NO2	Methane, nitro-	Cs	C1
HCONHCH3	N-methylformamide	Cs	C1
CH3COCH3	Acetone	C2v	C2
C2F2	difluoroacetylene	D∞h	C2h
SO3-	Sulfur trioxide anion	D3h	C3v
C3H5Cl	1-Propene, 3-chloro-	Cs	C1
CH2ClCH2OH2+	2-chloroethanol, protonated	C1	Cs
C5H8	1,3-Pentadiene, (E)-	Cs	C1
C4H9N	Pyrrolidine	Cs	C1
C(NH2)H2CH2CH2CH3	1-Butanamine	C1	Cs
H2NCH2COOH	Glycine	Cs	C1
CH2CHOCHCH2	Vinyl ether	C2v	C2
C4H6O	Cyclobutanone	C2v	Cs
C4H6O	Furan, 2,5-dihydro-	C2v	Cs
C2H6N2O	Urea, methyl-	Cs	C1
CH3COOCH3	methyl acetate	Cs	C1
C4H8O	Cyclobutanol	Cs	C1
SF4	Sulfur tetrafluoride	C2v	C4v
SF4	Sulfur tetrafluoride	C2v	C4v
ClFO3	Perchloryl fluoride	C3v	Cs
CHCl2CHO	dichloroacetaldehyde	C1	Cs
C6H10	2-Hexyne	Cs	C1
C6H10	3-Hexyne	C2v	C2
C6H14	Butane, 2,2-dimethyl-	C1	Cs
C5H11N	Cyclopentanamine	Cs	C1
C2H3NO3	Oxamic acid	Cs	C1
C2H4N2O2	Oxalamide	C2h	C1
C2H5NO3	Nitric acid, ethyl ester	C1	Cs
C3H6O3	1,3,5-Trioxane	C3v	C3
C3H6O3	1,3,5-Trioxane	C3v	C3
C2H6O3S	Sulfurous acid, dimethyl ester	C1	Cs
C8H14	Bicyclo[2.2.2]octane	D3h	D3
C6H12O2	Hexanoic acid	Cs	C1
C2F6	hexafluoroethane	D3d	D3h
CH3COC6H5	acetophenone	C1	Cs