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 PM6

		Point group
Species	Name	Experimental	Calculated
HD	Deuterium hydride	C_∞v	D_∞h
CH₄⁺	Methane cation	T_d	C₁
HDO	Water-d1	C_s	C_2v
AlH₃⁺	aluminum trihydride cation	C_2v	C_s
SiH₂	silicon dihydride	C_2v	D_∞h
H₂S^-	Hydrogen sulfide anion	C_s	C_2v
B₂H₆⁺	Diborane cation	C_s	C₁
C₂H	Ethynyl radical	C_∞v	C_s
H₂O₂⁺	Hydrogen peroxide cation	C_2v	C₁
F₂H⁺	Fluorine, protonated	C_s	C_∞v
HCS^-	Thioformyl anion	C_s	C_∞v
HCS	Thioformyl radical	C_s	C_∞v
CH₃S	thiomethoxy	C_3v	C₁
GeH₃CH₃	methyl germane	C_3v	C₃
C₃	carbon trimer	C_2v	D_∞h
LiCN	lithium cyanide	C_s	C_∞v
BO₂	Boron dioxide	D_∞h	C_∞v
HCCO	ketenyl radical	C_∞v	C_s
HCNO	fulminic acid	C_s	C_∞v
CH₃CO⁺	acetyl cation	C_3v	C_s
CH₃OHH₂O	methanol water dimer	C_s	C₁
FSN	Thiazyl fluoride	C_s	C_∞v
SiCl₂	Dichlorosilylene	C_2v	D_∞h
CaF₂	Calcium difluoride	C_2v	D_∞h
TiO₂	Titanium dioxide	C_2v	D_∞h
C₄H₆	1-Methylcyclopropene	C₁	C_s
CHCCH₂CH₃	1-Butyne	C_s	C₁
NO₃	Nitrogen trioxide	D_3h	C_2v
C₃H₄O	Methylketene	C_s	C₁
HCONHCH₃	N-methylformamide	C_s	C₁
CF₃⁺	Trifluoromethyl cation	D_3h	C_3v
NF₃^-	Nitrogen trifluoride anion	C_s	C₁
Na₂Cl₂	Disodium dichloride	D_2h	C_2h
C₃H₅Cl	1-Propene, 3-chloro-	C_s	C₁
CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	C₁	C_s
C₅H₅	cyclopentadienyl radical	D_5h	C_2v
C₅H₈	1,2-Pentadiene	C₁	C_s
C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	C₁	C_s
C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	C₁	C_s
HOCH₂COOH	Hydroxyacetic acid	C_s	C₁
C₄H₆O	Cyclobutanone	C_2v	C_s
C₂H₆N₂O	Urea, methyl-	C_s	C₁
C₄H₈S	Thiophene, tetrahydro-	C₁	C₂
CHCl₂CHO	dichloroacetaldehyde	C₁	C_s
C₆H₁₀	Cyclopentene, 4-methyl-	C₁	C_s
C₆H₁₀	3-Hexyne	C_2v	C₂
C₆H₁₂	Cyclopentane, methyl-	C₁	C_s
C₆H₁₂	(E)-2-Hexene	C₁	C_s
C₆H₁₂	3-methylenepentane	C₁	C₂
C₂O₄^--	oxalate anion	D_2d	D_2h
C₂H₅NO₃	Nitric acid, ethyl ester	C₁	C_s
HCONH₂CN₂H₄	formamide aminomethanimine dimer	C_s	C₁
C₅H₅NO	3(6H)-Pyridinone	C_s	C₁
C₅H₅NO	4(1H)-Pryidinone	C_2v	C_s
C₆H₅CHCH₂	Styrene	C_s	C₁
CH₃COC₆H₅	acetophenone	C₁	C_s