Semi empirical calculations of chemical molecules(MOPAC)

115-07-1 1333-74-0 302-01-2 50-00-0 64-17-5 64-18-6 67-56-1 74-82-8 74-84-0 74-85-1 75-89-8 7664-39-3 7664-41-7 7732-18-5 7783-61-1

May 6, 2023

75-89-8 Ethanol, 2,2,2-trifluoro-

formaldehyde 75-89-8 Ethanol, 2,2,2-trifluoro-

CAS RN:75-89-8

InChI :InChI=1S/C2H3F3O/c3-2(4,5)1-6/h6H,1H2

SMILES:C(C(F)(F)F)O

Posted by ix86org at 8:19 AM

Labels: 75-89-8

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INDEX

Mopac is a tool for semi empirical calculations of chemical molecules.

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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