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Species with point groups that differ from experiment at CBS-Q

  Point group
Species Name Experimental Calculated
HD Deuterium hydride C∞v D∞h
BeH2+ Beryllium dihydride cation D∞h C∞v
CH4- Methane anion Td C1
HCCH- acetylene anion D∞h C1
C2H4+ Ethylene cation D2h D2
C2H6 Ethane D3h D3
C2H6+ ethane cation C2h Ci
C2H6+ ethane cation Ci C1
N2H2+ trans-diazene cation C2h Cs
CH3NH3 methyl ammonium radical C3v C1
H2CO- formaldehyde anion C2v C1
H2NO nitroxide C2v C1
H2O2 Hydrogen peroxide C2h C2
CH3OH- Methyl alcohol anion Cs C1
CH3OH+ Methyl alcohol cation Cs C1
CH3OH+ Methyl alcohol cation Cs C1
H5O2+ Dihydroxonium ion C2 C1
MgOH magnesium hydroxide C∞v Cs
Si2H2 disilyne D∞h Cs
Si2H2 disilyne C2h C2
H2CS- thioformaldehyde anion C2v C1
C3 carbon trimer C2v D∞h
C3H7 n-Propyl radical C1 Cs
NH2CN cyanamide C2v C1
BO2 Boron dioxide D∞h C∞v
BO2 Boron dioxide D∞h C∞v
HCCO ketenyl radical C∞v Cs
Be(OH)2 Beryllium hydroxide C2v C1
Be(OH)2 Beryllium hydroxide D∞h C1
CH3CO Acetyl radical Cs C1
H2COCH2+ Methyl, (methyleneoxoniumyl)- C2v Cs
SiC2 Silicon dicarbide C2v Cs
SF2- sulfur difluoride anion D∞h C2v
CHCl2 dichloromethyl radical C2v C1
C4H6 1-Methylcyclopropene C1 Cs
NH2CCNH2 Diaminoacetylene D2d C1
CH3NNCH3 (Z)-1,2-Dimethyldiazene C2v C2
NH2COOH Carbamic acid Cs C1
NH2CONH2 Urea Cs C1
NH2CONH2 Urea C2v C1
HCONHCH3 N-methylformamide Cs C1
CF3+ Trifluoromethyl cation D3h C3v
SO3- Sulfur trioxide anion D3h C3v
S4 Sulfur tetramer D2h C2v
ClF3 Chlorine trifluoride D3h Cs
C3H5Cl 1-Propene, 3-chloro- Cs C1
CH2ClCH2OH2+ 2-chloroethanol, protonated C1 Cs
C5H6 1,3-Cyclopentadiene C2v Cs
C(NH2)H2CH2CH2CH3 1-Butanamine C1 Cs
HOCH2COOH Hydroxyacetic acid Cs C1
CHCl2CHO dichloroacetaldehyde C1 Cs
C6H10 3-Hexyne C2v C2
C2H4CO3 Ethylene carbonate C2v C2
C2H5NO3 Nitric acid, ethyl ester C1 Cs
C8H14 Bicyclo[2.2.2]octane D3h D3
(CH3)3CC(CH3)3 tetramethylbutane D3d C1
C6H12O2 Hexanoic acid Cs C1
C4F4 tetrafluorcyclobutadiene D4h C1
CH3COC6H5 acetophenone C1 Cs
C10H8 Azulene C2v Cs
C4F6 perfluorobutadiene C2h C2
C6H12O6 Inositol D3d Ci