IV.D.3.a. (XVIII.A.3.) |
Species with point groups that differ from experiment at CCSD(T)/6-31G*
Point group | |||
---|---|---|---|
Species | Name | Experimental | Calculated |
HD | Deuterium hydride | C∞v | D∞h |
HDO | Water-d1 | Cs | C2v |
C2H4+ | Ethylene cation | D2h | D2 |
NH3NH3 | Ammonia Dimer | C2h | Cs |
CH3O | Methoxy radical | C1 | Cs |
H2F2 | Hydrogen fluoride dimer | Cs | C1 |
MgOH | magnesium hydroxide | C∞v | Cs |
MgOH | magnesium hydroxide | C∞v | Cs |
CH3S | thiomethoxy | C3v | Cs |
C3 | carbon trimer | C2v | D∞h |
C3H7 | n-Propyl radical | C1 | Cs |
C3H7 | n-Propyl radical | C1 | Cs |
HCCO | ketenyl radical | C∞v | Cs |
HCNO | fulminic acid | C∞v | Cs |
CH3CHO+ | acetaldehyde cation | Cs | C1 |
CaF2 | Calcium difluoride | C2v | D∞h |
Zn(CH3)2 | dimethyl zinc | D3h | D3 |
C2H3CCH | 1-Buten-3-yne | Cs | C1 |
H2OHCOOH | Water formic acid dimer 1 | C1 | Cs |
HCONHCH3 | N-methylformamide | Cs | C1 |
CF3+ | Trifluoromethyl cation | D3h | C3v |
CH3COF | Acetyl fluoride | Cs | C1 |
SO3- | Sulfur trioxide anion | D3h | C3v |
C3H5Cl | 1-Propene, 3-chloro- | Cs | C1 |
CH2ClCH2OH2+ | 2-chloroethanol, protonated | C1 | Cs |
CHCl2CHO | dichloroacetaldehyde | C1 | Cs |
C6H10 | 3-Hexyne | C2v | C2 |
C2H5NO3 | Nitric acid, ethyl ester | C1 | Cs |
HCONH2CN2H4 | formamide aminomethanimine dimer | Cs | C1 |
C8H14 | Bicyclo[2.2.2]octane | D3h | D3 |
CH3COC6H5 | acetophenone | C1 | Cs |