Semi empirical calculations of chemical molecules(MOPAC): 67-56-1 Methyl Alcohol

Sep 23, 2010

67-56-1 Methyl Alcohol

CAS RN:67-56-1

InChI:InChI=1S/CH4O/c1-2/h2H,1H3

EIGENVALUES

 -32.1 -24.6 -17.3 -15.3 -14.0 -11.9 -11.1   2.1  3.5   3.8   4.0   5.7 (MINDO/3 EF)

HEAT OF FORMATION

 -50.7 KCAL (MINDO/3 EF)

MINDO/3 EF


H 0.0000000 0 0.000000 0 0.000000 0 0 0 0
O 0.9643265 1 0.000000 0 0.000000 0 1 0 0
C 1.4093740 1 107.238971 1 0.000000 0 2 1 0
H 1.1185839 1 111.016632 1 61.376399 1 3 2 1
H 1.1192073 1 105.140186 1 -179.734752 1 3 2 1
H 1.1185830 1 111.040890 1 -60.780193 1 3 2 1

Semi empirical calculations of chemical molecules(MOPAC)

Sep 23, 2010

67-56-1 Methyl Alcohol

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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