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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 HF/daug-cc-pVTZ

  Point group
Species Name Experimental Calculated
HD Deuterium hydride C∞v D∞h
BH3- boron trihydride anion C3v C1
BH3+ boron trihydride cation D3h C2v
CH4- Methane anion Td C1
CH4+ Methane cation Td Cs
NH3- Ammonia anion C3v Cs
HDO Water-d1 Cs C2v
AlH3+ aluminum trihydride cation D3h C2v
H2S- Hydrogen sulfide anion Cs C2v
LiBH4 Lithium borohydride C3v C1
C2H+ Ethynyl cation Cs C∞v
C2H6 Ethane D3h Cs
C2H6+ ethane cation D3d Ci
C2H7+ Ethane, protonated D3d C2h
HCN- Hydrogen cyanide anion Cs C∞v
CH3NH3 methyl ammonium radical C3v C1
CH3NH3+ protonated methylamine C3v C1
H2OH2O water dimer Cs C1
H5O2+ Dihydroxonium ion C2 C1
MgOH magnesium hydroxide C∞v Cs
CH3S thiomethoxy C3v C1
SiH3Br bromosilane C3v C1
C3H3 cyclopropenyl radical D3h C2v
C3H3+ cyclopropenyl cation D3h Cs
CH3CCH propyne C3v C1
C3H6 Cyclopropane D3h Cs
CH3CHCH3+ Isopropyl cation C2 Cs
LiCN lithium cyanide Cs C∞v
CH3CN- acetonitrile anion C3v C1
CH3CN Acetonitrile C3v C1
CH3CN+ Acetonitrile cation C3v C1
NCNH3+ Cyanamide, protonated C3v C1
BO2 Boron dioxide D∞h C∞v
HCCO ketenyl radical C∞v Cs
HCNO fulminic acid Cs C1
CH3CO+ acetyl cation C3v C1
CH3OO- methylperoxy anion Cs C1
Mg(OH)2 Magnesium dihydroxide C2h C∞v
ZnF2 Zinc difluoride C2v D∞h
Zn(CH3)2 dimethyl zinc D3d D3
Zn(CH3)2 dimethyl zinc C2v D3d
CH2BrCl Methane, bromochloro- Cs C1
C4H4 cyclobutadiene D4h D2h
CH3CCCH3 2-Butyne D3h Cs
C4H6 1-Methylcyclopropene C1 Cs
C(CH3)3 Tert-butyl radical C3v C1
CH3CH(CH3)CH3 Isobutane C3v C1
CH6N3+ guanidinium D3h C2v
CH6N3+ guanidinium D3 C2
N(CH3)3 Trimethylamine C3v C1
(CH3)3NH+ protonated trimethyl amine C3v C1
ONNO NO dimer C2h C2v
NO3 Nitrogen trioxide D3h C2v
C3H4O Methylketene Cs C1
CH3CHNOH Acetaldoxime Cs C1
HCONHCH3 N-methylformamide Cs C1
CH3COCH3 Acetone C2v C2
BF3- Borane, trifluoro- anion D3h C2v
NF3 Nitrogen trifluoride C3v Cs
SiH(CH3)3 trimethylsilane C3v C1
PF3 Phosphorus trifluoride C3v Cs
SO3- Sulfur trioxide anion D3h C3v
ClF3 Chlorine trifluoride D3h C2v
ClF3 Chlorine trifluoride C2v D3h
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
C5H5- cylopentadienyl anion D5h Cs
C5H6 Propellane D3h C2v
C5H6 Cyclopropylacetylene Cs C1
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(CH3)3NH2 2-Propanamine, 2-methyl- C1 Cs
C3O2 Carbon suboxide C2v Cs
HOCH2COOH Hydroxyacetic acid Cs C1
CH3OCH2CN Methoxyacetonitrile Cs C1
C4H6O Cyclobutanone C2v Cs
C2H6N2O Urea, methyl- Cs C1
C3H6O2 1,3-Dioxolane Cs C1
C4H8O Furan, tetrahydro- Cs C2
CH3CF3 Ethane, 1,1,1-trifluoro- C3v C1
SiH3CCl3 (trichloromethyl)silane C3v C1
Si(CH3)4 tetramethylsilane Td C1
PO4--- phosphate Td D2d
C4H8S Thiophene, tetrahydro- C1 C2
CHCl2CHO dichloroacetaldehyde C1 Cs
CH3CCl3 Ethane, 1,1,1-trichloro- C3v C1
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- C3v C1
CBrCl3 Methane, bromotrichloro- C3v Cs
C6H6 Benzene D6h D2h
C6H6 2,4-Hexadiyne D3d C2
C6H6 Trimethylenecycopropane D3h C2v
C6H10 1-Butyne, 3,3-dimethyl- C3v C1
C6H10 3-Hexyne C2v C2
C6H12 3-methylenepentane C1 C2
C6H12 Cyclohexane D3d Ci
C6H12 (E)-2-Hexene C1 Cs
C6H14 Butane, 2,2-dimethyl- C1 Cs
C3H3N3 1,3,5-Triazine D3h C2v
B3N3H6 borazine D3h Cs
C5H9N Propanenitrile, 2,2-dimethyl- C3v C1
C2O4-- oxalate anion D2d D2h
C2H5NO3 Nitric acid, ethyl ester C1 Cs
C3H6O3 1,3,5-Trioxane C3v C1
HCONH2CN2H4 formamide aminomethanimine dimer Cs C1
C5H10O 2-Pentanone C1 Cs
CF3CN Acetonitrile, trifluoro- C3v C1
B2F4 Diboron tetrafluoride D2h D2d
C3H6S3 1,3,5-Trithiane C3v C1
C5H10S 3-Ethylthio-1-propene Cs C1
B2Cl4 Diboron tetrachloride C1 D2h
C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- C2 C1
C7H7+ cycloheptatrienyl cation D7h Cs
C5H5NO 3(2H)-Pyridinone Cs C1
C8H14 Bicyclo[2.2.2]octane D3h D3
(CH3)3CC(CH3)3 tetramethylbutane D3d Ci
C6H5CN phenyl cyanide C2v Cs
C6H12N2 Triethylenediamine D3h C2v
C6H12O2 Hexanoic acid Cs C1
C4F4 tetrafluorcyclobutadiene D4h D2h
C2F6 hexafluoroethane D3d Ci
S8 Octasulfur D4d C4v
C2Cl6 hexachloroethane D3d Ci
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- D2h C2v
C3H3N3O3 cyanuric acid D3h Cs
C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- D3h Cs
Fe(C5H5)2 ferrocene D5h Cs
Fe(C5H5)2 ferrocene D5d C1
C6H12O6 Inositol D3d Ci
C6F6 hexafluorobenzene D6h C2h