Semi empirical calculations of chemical molecules(MOPAC): 64-18-6 FORMIC ACID / HCOOH / CH2O2

Oct 4, 2009

64-18-6 FORMIC ACID / HCOOH / CH2O2

FORMIC ACID / HCOOH / CH2O2 mopac_64-18-6

CAS RN:64-18-6

InChI:InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)

SMILES:C(=O)O

FORMIC ACID / HCOOH / CH2O2 mopac_64-18-6

MINDO/3
mopac_formic-acid

O 0.0000000 1 0.000000 1 0.000000 1 0 0 0
C 1.2033477 1 0.000000 1 0.000000 1 1 0 0
O 1.3194572 1 134.732686 1 0.000000 1 2 1 0
H 0.9527575 1 118.230378 1 0.000000 1 3 2 1
H 1.1378413 1 122.968188 1 180.000000 1 2 1 3

Semi empirical calculations of chemical molecules(MOPAC)

Oct 4, 2009

64-18-6 FORMIC ACID / HCOOH / CH2O2

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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