Semi empirical calculations of chemical molecules(MOPAC): 115-07-1 propylene

Jan 7, 2018

115-07-1 propylene

CAS RN:115-07-1

InChI:InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3

Formula:C3H6

MNDO
mopac_propylene

C 0.000000 1 0.000000 1 0.000000 1 0 0 0
C 1.495600 1 0.000000 1 0.000000 1 1 0 0
C 1.340216 1 126.452643 1 0.000000 1 2 1 0
H 1.110841 1 110.394048 1 120.439040 1 1 2 3
H 1.111201 1 110.414661 1 239.509907 1 1 2 3
H 1.108898 1 113.085285 1 359.960683 1 1 2 3
H 1.095753 1 114.321920 1 179.974377 1 2 1 3
H 1.089681 1 122.358409 1 179.974377 1 3 2 1
H 1.089322 1 124.199223 1 0.031797 1 3 2 1

References

http://openmopac.net/PM7_and_PM6-D3H4_accuracy/data_molecules/propene_jmol.html

Semi empirical calculations of chemical molecules(MOPAC)

Jan 7, 2018

115-07-1 propylene

H (1s)1

hydrogen H2 HOF=0.0 KCAL

B (1s)2(2s)2(2p)1

borane BH3 HOF=46.5 KCAL

C (1s)2(2s)2(2p)2

methane CH4 HOF=-6.3 KCAL

ethylene C=C HOF=19.2 KCAL

ethane CC HOF=-19.9 KCAL

N (1s)2(2s)2(2p)3

ammonia NH3 HOF=-9.1 KCAL

O (1s)2(2s)2(2p)4

water H2O HOF=-53.6 KCAL

F (1s)2(2s)2(2p)5

hydrogen fluoride HOF=-64.0 KCAL

Si (1s)2(2s)2(2p)6(3s)2(3p)2

SiH4 HOF=8.1 KCAL

P(1s)2(2s)2(2p)6(3s)2(3p)3

PH3 HOF=2.5 KCAL

S(1s)2(2s)2(2p)6(3s)2(3p)4

SH2 HOF=-2.5 KCAL

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