WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	H3(1+)
Symmetry	C3H
Basis	6-31G(d)
RB3LYP Energy	-1.32835742144 Hartree
Dipole Moment	0.0000 Debye
Server	localhost (0)
CPU time	0.6 sec

Rotational Constants

Molecular Orbitals

					Show all
Orbital	Symmetry	Occupancy	Spin	Energy	Actions
1	A'	2	-	-1.04981 Ha
2	E'	0	-	-0.33786 Ha
3	E'	0	-	-0.33786 Ha
4	A'	0	-	0.14194 Ha
5	E'	0	-	0.52098 Ha
6	E'	0	-	0.52098 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	H	0.33333
2	H	0.33333
3	H	0.33333

Natural Atomic Orbitals

					Show all
Orbital	Description	Occupancy	Spin	Energy	Actions
1	H1 Val(1S)	0.666666667	-	-0.450771539 Hartree
2	H1 Ryd(2S)	-0.000000000	-	0.270225327 Hartree
3	H2 Val(1S)	0.666666667	-	-0.450771539 Hartree
4	H2 Ryd(2S)	-0.000000000	-	0.270225327 Hartree
5	H3 Val(1S)	0.666666667	-	-0.450771539 Hartree
6	H3 Ryd(2S)	0.000000000	-	0.270225327 Hartree

Natural Hybrid Orbitals

					Show all
Orbital	Description	Occupancy	Spin	Energy	Actions
1	LP(1)H1 s(100.00%)	0.666666667	-	-0.450771539 Hartree
2	LP*(1)H2 s(100.00%)	0.666666667	-	-0.450771539 Hartree
3	LP*(1)H3 s(100.00%)	0.666666667	-	-0.450771539 Hartree
4	RY*(1)H1 s(100.00%)	-0.000000000	-	0.270225327 Hartree
5	RY*(1)H2 s(100.00%)	-0.000000000	-	0.270225327 Hartree
6	RY*(1)H3 s(100.00%)	0.000000000	-	0.270225327 Hartree

Natural Bond Orbitals

					Show all
Orbital	Description	NHOs	Occupancy	Spin	Energy	Actions
1	LP(1)H1	1	0.666666667	-	-0.450771539 Hartree
2	LP*(1)H2	2	0.666666667	-	-0.450771539 Hartree
3	LP*(1)H3	3	0.666666667	-	-0.450771539 Hartree
4	RY*(1)H1	4	-0.000000000	-	0.270225327 Hartree
5	RY*(1)H2	5	-0.000000000	-	0.270225327 Hartree
6	RY*(1)H3	6	0.000000000	-	0.270225327 Hartree

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