Welcome Content Glossary Molecules in VRML General Information - Installation - Use

Name Formula Point group Electrons HOMO SOMO DHf (AM1,kcal/mol) Hydrogen H2 D¥h 2 1 0 -41.76 Methylene (triplet) CH2 C2v 6 2 2 82.09 Amino cation (triplet) NH2+ C2v 6 2 2 279.60 Methylene (singlet) CH2 C2v 6 3 0 110.85 Borane (3) BH3 D3h 6 3 0 26.26 Methyl radical (planar) CH3 D3h 7 3 1 31.25 Borane (3) radical anion BH3- C3v 7 3 1 49.96 Ammonia radical cation NH3+ D3h 7 3 1 209.50 Methane CH4 Td 8 4 0 -8.79 Ammonia NH3 C3v 8 4 0 -7.30 Water H2O C2v 8 4 0 -59.25 Hydrogen fluoride HF C¥v 8 4 0 -74.28 Protonated methane CH5 C1 8 4 0 224.35 Acetylene HCCH D¥h 10 5 0 54.78 Vinyl cation C2H3+ C2v 10 5 0 261.43 Hydrogen cyanide HCN C¥v 10 5 0 30.99 Carbon monoxide CO C¥v 10 5 0 -5.70 Nitrogen N2 D¥h 10 5 0 11.14 Nitrogen monoxide NO C¥v 10 5 0 1.18 Ethylene C2H4 D2h 12 6 0 16.45 Methylene imine CH2NH Cs 12 6 0 18.66 Formaldehyde HCHO C2v 12 6 0 -31.51 Diimide N2H2 C2h 12 6 0 31.52 Diborane B2H4 D2h 12 6 0 5.29 Oxygen (triplet) O2 D¥h 12 6 0 0.70 Ethyl cation (bisected) C2H5+ Cs 12 6 0 216.76 Ethyl cation (eclipsed) C2H5+ Cs 12 6 0 216.78 Ethyl cation (bridged) C2H5+ C2v 12 6 0 226.26 Ethyl radical (bisected) C2H5 Cs 13 6 1 18.41 Ethyl radical (eclipsed) C2H5 Cs 13 6 1 18.42 Ethane (staggered) C2H6 D3d 14 7 0 -17.44 Ethane (eclipsed) C2H6 D3h 14 7 0 -16.19 Methylamine CH3NH2 Cs 14 7 0 -7.41 Methanol CH3OH Cs 14 7 0 -57.05 Methyl fluoride CH3F C3v 14 7 0 -61.04 Hydrazine N2H4 C2h 14 7 0 13.65 Hydrogen peroxide H2O2 C2 14 7 0 -35.35 Fluorine F2 D¥h 14 7 0 -22.48 Cyclopropenium cation C3H3+ D3h 14 7 0 276.36 Borane:ammonia complex BH3:NH3 C3v 14 7 0 -19.30 Acetonitrile CH3CN C3v 16 8 0 21.34 Methyl isocyanide CH3NC C3v 16 8 0 50.86 Allene H2CCCH2 S4 16 8 0 49.39 Ketene H2CCO C2v 16 8 0 -5.69 Diazomethane H2CN2 C2v 16 8 0 62.59 Carbodiimide CH2N2 D2h 16 8 0 41.37 Carbon dioxide CO2 D¥h 16 8 0 -79.86 Cyclopropene C3H4 C2v 16 8 0 74.78 Diazirine CH2N2 C2v 16 8 0 86.80 Allyl cation C3H5+ C2v 16 8 0 226.18 Propyne C3H4 C3v 16 8 0 43.38 Trimethylene (edge-on) C3H6 C2v 18 8 2 49.25 Propene C3H6 Cs 18 9 0 6.54 Acetaldehyde CH3CHO Cs 18 9 0 -41.60 Formamide HCONH2 Cs 18 9 0 -44.79 Formic acid HCOOH Cs 18 9 0 -97.41 Formyl fluoride HCOF Cs 18 9 0 -92.96 Nitrosomethane CH3NO Cs 18 9 0 -1.94 Ozone O3 C2v 18 9 0 37.70 Cyclopropane C3H6 D3h 18 9 0 17.75 Aziridine C2H5N Cs 18 9 0 33.09 Oxirane C2H4O C2v 18 9 0 -8.99 n-Propyl cation C3H7+ Cs 18 9 0 211.69 Propane C3H8 C2v 20 10 0 24.30 Dimethyl ether C2H6O C2v 20 10 0 -53.21 Ethyl fluoride C2H5F Cs 20 10 0 -66.33 Cyclobutadiene C4H4 D2h 20 10 0 111.22 Cyclopropenone C3H2O C2v 20 10 0 49.55 Ethanol C2H5OH Cs 20 10 0 -62.70 Tetrahedrane C4H4 Td 20 10 0 159.20 Fluoroethyl anion C2H5F- Cs 20 10 0 -23.58 trans-1,3-Butadiene C4H6 C2h 22 11 0 29.87 cis-1,3-Butadiene C4H6 C2v 22 11 0 30.65 trans-Acrolein C3H4O Cs 22 11 0 -16.56 cis-Acrolein C3H4O Cs 22 11 0 -16.34 trans-Glyoxal C2H2O2 C2h 22 11 0 -58.75 cis-Glyoxal C2H2O2 C2v 22 11 0 -56.28 Methylazide CH3N3 Cs 22 11 0 76.61 Methylenecyclopropane C4H6 C2v 22 11 0 47.62 Cyclopropanone C3H4O C2v 22 11 0 3.16 Cyclobutene C4H6 C2v 22 11 0 45.72 Bicyclobutane C4H6 C2v 22 11 0 78.02 Cyclopropylcarbinyl cation (bisected) C4H7+ Cs 22 11 0 232.39 Cyclopropylcarbinyl cation (perpenticular) C4H7+ Cs 22 11 0 245.76 SN2 TS CH3F2- D3h 22 11 0 -38.81 Fluoride:fluoromethane complex CH3F2- C3v 22 11 0 -67.38 trans-2-Butene C4H8 C2h 24 12 0 -3.39 Acetone C2H6O C2v 24 12 0 -49.24 Isopropenol C2H6O Cs 24 12 0 -39.56 Nitromethane CH3NO2 Cs 24 12 0 -9.99 Cyclobutane C4H8 D4h 24 12 0 -1.03 Guanidinium cation CH6N3+ D5h 24 12 0 151.10 Cyclopentadiene C5H6 C2v 26 13 0 37.01 Bicyclo[2,1,0]-2-pentene C5H6 Cs 26 13 0 98.38 Pyrrole C4H5N C2v 26 13 0 39.82 Furane C4H4O C2v 26 13 0 2.90 Cyclopentadienyl anion C5H5- D5h 26 13 0 25.12 Bicyclo[1,1,1]-propellane C5H6 D3h 26 13 0 188.58 Pentadienyl radical C5H7 C2v 27 13 1 49.61 p-Benzyne C6H4 C2v 28 13 2 134.26 m-Benzyne C6H4 C2v 28 13 2 133.03 o-Benzyne C6H4 C2v 28 13 2 135.97 Cyclopentene C5H8 C2v 28 14 0 2.92 Bicyclo[1,1,1]-pentane C5H8 D3h 28 14 0 82.90 Spiropentane C5H8 Cs 28 14 0 50.39 Cyclopentane C5H10 C2 30 15 0 -28.85 Benzene C6H6 D6h 30 15 0 21.96 Dewar benzene C6H6 C2v 30 15 0 116.67 Pyridine C5H5N C2v 30 15 0 34.32 Pyrazine C4H4N2 C2v 30 15 0 47.37 Cyclopentadienone C5H4O C2v 30 15 0 20.60 2,2-Dimethyloxirane C4H8O Cs 30 15 0 -20.53 Benzene (optimised in D6h symmetry) C6H6 D6h 30 15 0 21.96 1,3,5-Hexatriene C6H8 C2h 32 16 0 42.85 Bicyclo[2,1,1]-2-hexene C6H8 C2v 32 16 0 75.45 NF3O F3NO C3v 32 16 0 -14.65 Cyclohexene C6H10 C2 34 17 0 -10.12 1,5-Hexadiene C6H10 C1 34 17 0 19.55 Cope rearrangement TS C6H10 C2h 34 17 0 58.30 Diels-Alder reaction TS C6H10 Cs 34 17 0 70.09 Cyclohexane C6H12 D3d 36 18 0 -38.61 Norbornadiene C6H12 C2v 36 18 0 67.62 Maleic anhydrate C4H2O3 C2v 36 18 0 -76.43 Aniline C6H5NH2 C2v 36 18 0 21.41 Quadricyclane C7H8 C2v 36 18 0 104.27 Cycloheptatriene anion C7H7- D7h 36 18 0 57.04 Cyclooctatetraene (planar) C8H8 D8h 40 20 0 87.19 2-Hydroxypyrane (axial) C5H10O2 C1 42 21 0 -119.31 2-Hydroxypyrane (equatorial) C5H10O2 C1 42 21 0 -118.66 Nitrobenzene C6H5NO2 C2v 46 23 0 25.18               Cyanide anion CN- C¥v 10 5 0 44.01 Thiocyanate anion SCN- C¥v 16 8 0 -14.20 Azide anion N3- D¥h 16 8 0 57.83 Nitro anion NO2- C2v 18 9 0 -68.65 Carbonate dianion CO32- D3h 24 12 0 -48.88 Imidazolate C4H4N C2v 26 13 0 28.16 Dimethylsulfoxide C2H6OS Cs 26 13 0 -39.39 Ethylendiamine (en) C2H8N2 C2 26 13 0 -2.85 Glycine C2H5NO2 C1 30 15 0 -98.05 1,3-Diaminopropane (tn) C3H10N2 C1 32 16 0 -6.79 Oxalate dianion C2O42- D2 34 17 0 -129.81 1,2-Dithiolene C4H6S2 Cs 34 17 0 50.85 Acetylacetate C5H7O2- C2v 40 20 0 -105.55 Diethylentriamine (dien) C4H13N3 Cs 44 22 0 8.57 1,3,5-Triaminocyclohexane (tach) C6H15N3 C3v 54 27 0 -0.05 1,4,7-Triazacyclononane (tacn) C6H15N3 C3 54 27 0 27.03 3,3'-Iminobispropylamine (dpt) C6H17N3 C1 56 28 0 -3.36 2,2'-Bipyridyl C10H8N2 C2v 58 29 0 75.40 Triethylentetramine (trien) C6H18N4 C1 62 31 0 18.33 1,4,7,10-Tetraazacyclododecane (cyclen) C8H20N4 C2 72 36 0 41.98 Tris(2-aminoethyl)amine (tren) C8H22N4 C1 74 37 0 12.90 Triaminomethylethane (tame) C10H25N3 C1 80 40 0 -10.59 1,4,8,11-Tetraazacyclo-tetradecane (cyclam) C10H24N4 C1 84 42 0 26.56 1,4,8,11-Tetrathiacyclotetradecane C10H20S4 C1 84 42 0 -0.54 2,2':6',2''-Terpyridyl C15H11N3 C2v 86 43 0 120.10 Ethylenediamintetraacetate (edta) C6H4N2O8 4- C2v 90 45 0 -34.42 18-Crown-6 C12H24O6 C2 108 54 0 -234.79 6,13-Diamino-6,13-dimethyl-1,4,8,11- tetraazacyclotetradecane (diammac) C12H30N6 C1 108 54 0 38.74 1,4,7,10,13,16-Hexathiacyclooctadecane C12H24S6 C2 108 54 0 10.77 1,3,6,8,10,13,16,19-Octa-azabicyclo[6.6.6]icosane (sep) C12H30N8 C2 118 59 0 117.02 1,4,8,11,15,18-Hexa-azabicyclo[6.6.6]icosane (sar) C14H32N6 C1 118 59 0 66.09 1,4,7,10-Tetraacetato-1,4,7,10- tetraazacyclododecane (dota) C12H16N4O84- C2 136 68 0 -39.38 1,2-Bis(diphenylphosphino)ethane C26H24P2 C2v 138 69 0 135.10