IV.D.3.a. (XVIII.A.3.) |
Species with point groups that differ from experiment at HF/6-31+G**
Point group | |||
---|---|---|---|
Species | Name | Experimental | Calculated |
HD | Deuterium hydride | C∞v | D∞h |
HDO | Water-d1 | Cs | C2v |
HDO | Water-d1 | Cs | C2v |
NH3NH3 | Ammonia Dimer | C2h | Cs |
CH3S | thiomethoxy | C3v | C1 |
CH3S | thiomethoxy | C3v | C1 |
C3 | carbon trimer | C2v | D∞h |
BO2 | Boron dioxide | D∞h | C∞v |
BO2 | Boron dioxide | D∞h | C∞v |
Li2S | dilithium sulfide | C2v | D∞h |
CaF2 | Calcium difluoride | C2v | D∞h |
Zn(CH3)2 | dimethyl zinc | D3h | D3d |
C4H6 | 1-Methylcyclopropene | C1 | Cs |
NO3 | Nitrogen trioxide | D3h | C2v |
NO3 | Nitrogen trioxide | D3h | C2v |
CH3COO- | acetate anion | Cs | C1 |
HCONHCH3 | N-methylformamide | Cs | C1 |
CH3COCH3 | Acetone | C2v | C2 |
CF3+ | Trifluoromethyl cation | D3h | C3v |
SO3- | Sulfur trioxide anion | D3h | C3v |
NH2CSNH2 | Thiourea | C2 | C2v |
C3H5Cl | 1-Propene, 3-chloro- | Cs | C1 |
C3H5Cl | 1-Propene, 3-chloro- | Cs | C1 |
CH2ClCH2OH2+ | 2-chloroethanol, protonated | C1 | Cs |
C5H8 | 1,3-Pentadiene, (Z)- | Cs | C1 |
C(NH2)H2CH2CH2CH3 | 1-Butanamine | C1 | Cs |
C4H6O | Cyclobutanone | C2v | Cs |
C3H6O2 | 1,3-Dioxolane | C2 | C1 |
C2H6N2O | Urea, methyl- | Cs | C1 |
C2H6N2O | Urea, methyl- | Cs | C1 |
CH3COCH2CH3 | 2-Butanone | Cs | C1 |
C4H10O | Ethanol, 1,1-dimethyl- | Cs | C1 |
C(CH3)3SH | 2-Propanethiol, 2-methyl- | Cs | C1 |
CHCl2CHO | dichloroacetaldehyde | C1 | Cs |
C6H8 | (E)-hexa-2,3,4-triene | C2h | Cs |
C6H10 | 1,3-Hexadiene, (E)- | Cs | C1 |
C6H10 | 1,3-Hexadiene, (Z)- | Cs | C1 |
C6H10 | 3-Hexyne | C2v | C2 |
C6H14 | Butane, 2,2-dimethyl- | C1 | Cs |
C6H14 | Butane, 2,2-dimethyl- | C1 | Cs |
C5H7N | Cyclobutanecarbonitrile | Cs | C1 |
C2H5NO3 | Nitric acid, ethyl ester | C1 | Cs |
C4H6O2 | 2,3-Butanedione | C2h | C1 |
C3H6O3 | 1,3,5-Trioxane | C3v | C1 |
C4H7NO | Ethoxyacetonitrile | Cs | C1 |
C4H8O2 | 1,3-Dioxane | Cs | C1 |
C5H12O | Propane, 2-methoxy-2-methyl- | Cs | C1 |
C5H12O | Propane, 2-methoxy-2-methyl- | Cs | C1 |
C4H6OS | Vinyl sulfoxide | Cs | C1 |
C5H10S | 3-Ethylthio-1-propene | Cs | C1 |
C5H10S | 3-Ethylthio-1-propene | Cs | C1 |
C5H12S | 1-Propanethiol, 2,2-dimethyl- | Cs | C1 |
C3H5Cl3 | Propane, 1,2,3-trichloro- | Cs | C1 |
C5H5NO | 4(3H)-Pryidinone | Cs | C1 |
C5H5NO | 4(3H)-Pryidinone | Cs | C1 |
C5H5NO | 4(1H)-Pryidinone | C2v | Cs |
C5H5NO | 4(1H)-Pryidinone | C2v | Cs |
C6H5CHCH2 | Styrene | Cs | C1 |
C8H14 | Bicyclo[2.2.2]octane | D3h | D3 |
C6H12O2 | Hexanoic acid | Cs | C1 |
CH3COC6H5 | acetophenone | C1 | Cs |