List of Molecules
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T. Clark et al., The Chemist’s Electronic Book of Orbitals © Springer-Verlag Berlin Heidelberg 1999
Hz CH z NH z+ CH z BH 3 CH 3 BH 3NH/ CH4 NH 3 H 20 HF CH s+ HCCH C2H 3+ HCN CO N2 NO C2H 4 CH 2NH HCHO N2H 2 B2H 4
Hydrogen Methylene (triplet) Amino cation (triplet) Methylene (singlet) Borane (3) Methyl radical (planar) Borane (3) radical anion Ammonia radical cation Methane Ammonia Water Hydrogen fluoride Protonated methane Acetylene Vinyl cation Hydrogen cyanide Carbon monoxide Nitrogen Nitrogen monoxide Ethylene Methylene imine Formaldehyde Diimide Diborane Oxygen (triplet) Ethyl cation (bisected) °2 C2H s+
Formula
Name
Cs
D~h
D 2h Cs Czv C2h D 2h
C~v C~v D~h C~v
C2v
D~h
C3v Czv Coov Cl
Td
D ooh Czv Czv C2v D3h D3h C3v D 3h
Pointgroup 2 6 6 6 6 7 7 7 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12
Electrons 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6
HOMO
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 2 2 0 0
SOMO -41.76 82.09 279.60 110.85 26.26 31.25 49.96 209.50 -8.79 -7.30 -59.25 -74.28 224.35 54.78 261.43 30.99 -5.70 11.14 1.18 16.45 18.66 -31.51 31.52 5.29 0.70 216.76
Heat (kcallmol)
CI>
(1)
S
(")
(b
0
~
0
....
CI>
....
~
'-I
I~
Pointgroup Cs C2v Cs Cs D3d D3h Cs Cs C3v C2h C2 D=h D3h C3v C3v C3v 84 C2v C2v D2h D=h C2v C2v C2v C3v C2v
Formula C2H 5+ C2H 5+ C2H 5 C2H 5 C2H 6 C2H 6 CH 3NH 2 CH 30H CH3F N 2H 4 H 20 2 F2 C3H 3+ BH 3:NH 3 CH3CN CH3NC H 2CCCH 2 H 2CCO H 2CN 2 CH 2N 2 CO 2 C3H 4 CH 2N2 C3H 5+ C3H 4 C3H 6
Name
Ethyl cation (eclipsed) Ethyl cation (bridged) Ethyl radical (bisected) Ethyl radical (eclipsed) Ethane (staggered) Ethane (eclipsed) Methylamine Methanol Methyl fluoride Hydrazine Hydrogen peroxide Fluorine Cyclopropenium cation Borane:ammonia complex Acetonitrile Methyl isocyanide Allene Ketene Diazomethane Carbodiimide Carbon dioxide Cyclopropene Diazirine Allyl cation Propyne Trimethylene (edge-on) 12 12 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 18
Electrons 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8
HOMO
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2
0 0
SOMO 216.78 226.26 18.41 18.42 -17.44 -16.19 -7.41 -57.05 -61.04 l3.65 -35.35 -22.48 276.36 -19.30 2l.34 50.86 49.39 -5.69 62.59 4l.37 -79.86 74.78 86.80 226.18 43.38 49.25
Heat (kcalJmol)
1 00 \0
r;,
'"
E..
("\
'"
g.
~
....
~ 0
t::
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cis-Glyoxal Methylazide
trans-Glyoxal
C3H6 CH 3CHO HCONH 2 HCOOH HCOP CH 3NO
Propene Acetaldehyde Formamide Formic acid Formyl fluoride Nitrosomethane Ozone Cydopropane Aziridine Oxirane n-Propyl cation Propane Dimethyl ether Ethyl fluoride Cydobutadiene Cydopropenone Ethanol Tetrahedrane Fluoroethyl anion trans-l ,3-Butadiene cis-l ,3-Butadiene trans- Acrolein cis- Acrolein C3H 6 C2HsN C2H 4O C3H 7+ C3Hs C2H6O C2HsF C4H 4 C3H 2O C2HsOH C4H 4 C2HsPC4H6 C4H6 C3H4O C3H4 O C2H 20 2 C2H 20 2 CH 3N3
03
Formula
Name Cs Cs Cs Cs Cs Cs C2v D3h Cs C2v Cs C2v C2v Cs D2h C2v Cs Td Cs C2h C2v Cs Cs C2h C2v Cs
Pointgroup 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22
Electrons 9 9 9 9 9
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