WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	BH₃
Symmetry	D3H
Basis	6-31G(d)
RB3LYP Energy	-26.613000155 Hartree
Dipole Moment	0.0000 Debye
Server	batch (390300)
CPU time	1 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	234.5519202	7.82380990385
b	234.5519202	7.82380990385
c	117.2759601	3.91190495193

Partial Charges

Atom	Symbol	Charge
1	B	0.000842
2	H	-0.000281
3	H	-0.000281
4	H	-0.000281

Molecular Orbitals

Display Range		- / 21
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1'	2	-6.77156 Hartree
2	A1'	2	-0.51282 Hartree
3	E'	2	-0.35140 Hartree
4	E'	2	-0.35140 Hartree
5	A2"	0	-0.06549 Hartree
6	A1'	0	0.16772 Hartree
7	E'	0	0.18011 Hartree
8	E'	0	0.18011 Hartree
9	E'	0	0.38398 Hartree
10	E'	0	0.38398 Hartree
11	A2"	0	0.44454 Hartree
12	A1'	0	0.47362 Hartree
13	E'	0	0.91647 Hartree
14	E'	0	0.91647 Hartree
15	A1'	0	0.92038 Hartree
16	E"	0	1.25304 Hartree
17	E"	0	1.25304 Hartree
18	A1'	0	1.58727 Hartree
19	E'	0	1.74981 Hartree
20	E'	0	1.74981 Hartree
21	A1'	0	3.39571 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	B	0.29501
2	H	-0.09834
3	H	-0.09834
4	H	-0.09834

Natural Atomic Orbitals

Display Range		- / 21
Orbital	Description	Occupancy	Energy	Actions
1	B1 Cor(1s)	1.999994827	-6.771527192 Hartree
2	B1 Val(2s)	0.988771606	-0.068196066 Hartree
3	B1 Ryd(3s)	0.000001305	1.205480692 Hartree
4	B1 Ryd(4s)	0.000000000	2.721765372 Hartree
5	B1 Val(2p)	0.855609821	0.104102994 Hartree
6	B1 Ryd(3p)	0.000000000	0.376513404 Hartree
7	B1 Val(2p)	0.855609821	0.104102994 Hartree
8	B1 Ryd(3p)	0.000000000	0.376513404 Hartree
9	B1 Val(2p)	0.000000000	-0.036995311 Hartree
10	B1 Ryd(3p)	0.000000000	0.416042368 Hartree
11	B1 Ryd(3d)	0.001922576	1.638117403 Hartree
12	B1 Ryd(3d)	0.000000000	1.253044742 Hartree
13	B1 Ryd(3d)	0.000000000	1.253044742 Hartree
14	B1 Ryd(3d)	0.001922576	1.638117403 Hartree
15	B1 Ryd(3d)	0.001157198	1.533436623 Hartree
16	H2 Val(1s)	1.098333649	-0.025307027 Hartree
17	H2 Ryd(2s)	0.000003108	0.745250422 Hartree
18	H3 Val(1s)	1.098333649	-0.025307027 Hartree
19	H3 Ryd(2s)	0.000003108	0.745250422 Hartree
20	H4 Val(1s)	1.098333649	-0.025307027 Hartree
21	H4 Ryd(2s)	0.000003108	0.745250422 Hartree

Natural Hybrid Orbitals

Display Range		- / 21
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)B1 s(100.00%)	1.999994827	-6.771527192 Hartree
2	BD(1)B1(H2) 1s(33.29%)p2.00(66.52%)d0.01(0.19%)	0.901664407	0.055181032 Hartree
3	BD(1)H2(B1) 2s(100.00%)	1.098333642	-0.025342518 Hartree
4	BD(1)B1(H3) 1s(33.29%)p2.00(66.52%)d0.01(0.19%)	0.901664407	0.055181032 Hartree
5	BD(1)H3(B1) 3s(100.00%)	1.098333642	-0.025342518 Hartree
6	BD(1)B1(H4) 1s(33.29%)p2.00(66.52%)d0.01(0.19%)	0.901664407	0.055181032 Hartree
7	BD(1)H4(B1) 4s(100.00%)	1.098333642	-0.025342518 Hartree
8	RY(1)B1 s(77.58%)p0.00(0.00%)d0.29(22.42%)	0.000000000	-0.036995311 Hartree
9	RY(2)B1 s(100.00%)	0.000001683	1.246301589 Hartree
10	RY(3)B1 s(3.49%)p24.25(84.53%)d3.44(11.98%)	0.000000000	2.721765372 Hartree
11	RY(4)B1 s(0.00%)p1.00(100.00%)	0.000000000	0.548517880 Hartree
12	RY(5)B1 s(0.00%)p1.00(100.00%)	0.000000000	0.376513404 Hartree
13	RY(6)B1 s(0.00%)p1.00(0.22%)d99.99(99.78%)	0.000000000	0.416042368 Hartree
14	RY(7)B1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.627298001 Hartree
15	RY(8)B1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.253044742 Hartree
16	RY(9)B1 s(0.00%)p1.00(0.22%)d99.99(99.78%)	0.000000000	1.253044742 Hartree
17	RY(10)B1 s(19.06%)p0.81(15.47%)d3.44(65.48%)	0.000000000	1.627298001 Hartree
18	RY(1)H2 s(100.00%)	0.000000000	1.316716880 Hartree
19	RY(1)H3 s(100.00%)	0.000003115	0.745285913 Hartree
20	RY(1)H4 s(100.00%)	0.000003115	0.745285913 Hartree
21		0.000003115	0.745285913 Hartree

Natural Bond Orbitals

Display Range		- / 21
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)B1	1	1.999994827	-6.771527192 Hartree
2	BD(1)B1-H2	2, 3	1.998037005	-0.404342785 Hartree
3	BD(1)B1-H3	4, 5	1.998037005	-0.404342785 Hartree
4	BD(1)B1-H4	6, 7	1.998037005	-0.404342785 Hartree
5	LV(1)B1	6, 7	0.000000000	-0.036995311 Hartree
6	BD*(1)B1-H2		0.001961044	0.434181299 Hartree
7	BD*(1)B1-H3		0.001961044	0.434181299 Hartree
8	BD*(1)B1-H4		0.001961044	0.434181299 Hartree
9	RY(1)B1	8	0.000001683	1.246301589 Hartree
10	RY(2)B1	9	0.000000000	2.721765372 Hartree
11	RY(3)B1	10	0.000000000	0.548517880 Hartree
12	RY(4)B1	11	0.000000000	0.376513404 Hartree
13	RY(5)B1	12	0.000000000	0.416042368 Hartree
14	RY(6)B1	13	0.000000000	1.627298001 Hartree
15	RY(7)B1	14	0.000000000	1.253044742 Hartree
16	RY(8)B1	15	0.000000000	1.253044742 Hartree
17	RY(9)B1	16	0.000000000	1.627298001 Hartree
18	RY(10)B1	17	0.000000000	1.316716880 Hartree
19	RY(1)H2	18	0.000003115	0.745285913 Hartree
20	RY(1)H3	19	0.000003115	0.745285913 Hartree
21	RY(1)H4	20	0.000003115	0.745285913 Hartree

Quote

I DO NOT KNOW WHAT I MAY APPEAR TO THE WORLD; BUT TO MYSELF I SEEM TO HAVE BEEN ONLY LIKE A BOY PLAYING ON THE SEASHORE, AND DIVERTING MYSELF IN NOW AND THEN FINDING A SMOOTHER PEBBLE OR A PRETTIER SHELL THAN ORDINARY, WHILST THE GREAT OCEAN OF TRUTH LAY ALL UNDISCOVERED BEFORE ME. -- NEWTON (1642-1726)