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Release 22May 2022
NIST Standard Reference Database 101
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IV.D.3.a. (XVIII.A.3.)

Species with point groups that differ from experiment at PM3

  Point group
Species Name Experimental Calculated
HD Deuterium hydride C∞v D∞h
HD Deuterium hydride C∞v D∞h
BH2- boron dihydride anion C2v 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
ZnH2 Zinc hydride C2v D∞h
C2H+ Ethynyl cation Cs C∞v
C2H4+ Ethylene cation D2h D2
NH3NH3 Ammonia Dimer Cs C1
H2O2 Hydrogen peroxide C2 C2h
H2OH2O water dimer Cs C1
H2OH2O water dimer Cs C1
MgOH magnesium hydroxide C∞v Cs
MgOH magnesium hydroxide C∞v Cs
MgOH magnesium hydroxide C∞v Cs
Si2H2 disilyne C2h C2v
HCS Thioformyl radical Cs C∞v
HCS Thioformyl radical Cs C∞v
CH3S thiomethoxy C3v C1
CH3S thiomethoxy C3v C1
C3 carbon trimer C2v D∞h
C3H7 n-Propyl radical C1 Cs
C3H7 n-Propyl radical C1 Cs
BO2 Boron dioxide D∞h C∞v
HCNO fulminic acid Cs C∞v
HCNO fulminic acid Cs C∞v
CHONH2 formamide Cs C1
CH3OO- methylperoxy anion Cs C1
Mg(OH)2 Magnesium dihydroxide C2 C1
CH3CHS Thioacetaldehyde Cs C1
CCl2+ dichloromethylene cation C2v D∞h
MgCl2 Magnesium dichloride D∞h C2v
CaF2 Calcium difluoride C2v D∞h
Zn(CH3)2 dimethyl zinc D3d D3
Zn(CH3)2 dimethyl zinc C2v D3d
TeO2 Tellurium Dioxide C2v D∞h
C4H4 cyclobutadiene D4h D2h
C4H6 1-Methylcyclopropene C1 Cs
C4H8 cyclobutane D2d D4h
C4H8 cyclobutane D2d D4h
C(CH3)3 Tert-butyl radical C3v C3h
NO3 Nitrogen trioxide D3h C2v
C2H2O2 Ethanedial C2h C2
C2H2O2 Ethanedial C2h C2
CH3NO2 Methane, nitro- Cs C1
C3H4O Methylketene Cs C1
CHOCH2OH hydroxy acetaldehyde Cs C1
HCONHCH3 N-methylformamide Cs C1
CH3CH2CHO Propanal Cs C1
CH3COCH3 Acetone C2v C2
CH3OOCH3 dimethylperoxide C2h C2
CF3+ Trifluoromethyl cation D3h C3v
CH3COF Acetyl fluoride Cs C1
Al(CH3)3 trimethyl aluminum C3h 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
CH2BrCH2Br Ethane, 1,2-dibromo- C2 C1
C5H5 cyclopentadienyl radical D5h C2v
C5H6 Cyclopropylacetylene Cs C1
C5H8 1,3-Pentadiene, (Z)- Cs C1
C5H8 1,2-Pentadiene C1 Cs
C5H8 2,3-Pentadiene C2 C1
C5H8 1-pentyne Cs C1
C(CH3)3NH2 2-Propanamine, 2-methyl- C1 Cs
C(NH2)H2CH2CH2CH3 1-Butanamine C1 Cs
C3O2 Carbon suboxide C2v Cs
HOCH2COOH Hydroxyacetic acid Cs C1
CH3OCH2CN Methoxyacetonitrile Cs C1
CH2CHOCHCH2 Vinyl ether C2v C2
C4H6O Cyclobutanone C2v Cs
C2H6N2O Urea, methyl- Cs C1
C2H6N2O Urea, methyl- Cs C1
C3H6O2 1,3-Dioxolane Cs C1
CH2CHSCHCH2 Divinyl sulfide C2 C2v
C4H8S Thiophene, tetrahydro- C1 C2
CHCl2CHO dichloroacetaldehyde C1 Cs
CBrCl3 Methane, bromotrichloro- C3v Cs
C6H6 2,4-Hexadiyne D3h C1
C6H6 2,4-Hexadiyne D3d C1
C6H8 Bicyclo[2.2.0]hex-1(4)-ene D2h C1
C6H10 3-Hexyne C2v C2
C6H10 2-Hexyne Cs C1
C6H10 1,3-Hexadiene, (Z)- Cs C1
C6H12 (E)-2-Hexene C1 Cs
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, 5-methyl- Cs C1
C2H4N4 1H-Tetrazole, 1-methyl- Cs C1
C2O4-- oxalate anion D2d D2h
N2O4 Dinitrogen tetroxide D2h D2d
N2O4 Dinitrogen tetroxide D2h D2d
C2H3NO3 Oxamic acid Cs C1
C2H4N2O2 Oxalamide C2h C2
C2H5NO3 Nitric acid, ethyl ester C1 Cs
HCONH2CN2H4 formamide aminomethanimine dimer Cs C1
C5H10O 3-Pentanone C2v Cs
C5H10O 2-Pentanone C1 Cs
C5H12O Propane, 2-methoxy-2-methyl- Cs C1
B2F4 Diboron tetrafluoride D2h D2d
C5H6S Thiophene, 2-methyl- Cs C1
C5H10S 3-Ethylthio-1-propene Cs C1
ClF5 chlorinepentafluoride C4v C1
B2Cl4 Diboron tetrachloride C1 D2h
C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- C2 C1
BrF5 bromine pentafluoride C4v D3h
BrF5 bromine pentafluoride C4v C1
C5H5NO 3(2H)-Pyridinone Cs C1
C6H5CH2CH3 Ethylbenzene Cs C1
C8H14 Bicyclo[2.2.2]octane D3h D3
C8H14 Bicyclo[2.2.2]octane D3h D3
C6H12O2 Hexanoic acid Cs C1
C6H12O2 Hexanoic acid Cs C1
C4F4 tetrafluorcyclobutadiene D4h D2h
C8H7N Indole Cs C1
C6H5COOH benzoic acid Cs C1
CH3COC6H5 acetophenone C1 Cs