WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	BH₄(1-)
Symmetry	TD
Basis	6-311+G(2d,p)
RB3LYP Energy	-27.2765539991 Hartree
Dipole Moment	0.0000 Debye
Server	batch (413091)
CPU time	1.7 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	123.0037649	4.10296395448
b	123.0037649	4.10296395448
c	123.0037649	4.10296395448

Partial Charges

Atom	Symbol	Charge
1	B	-0.207620
2	H	-0.198095
3	H	-0.198095
4	H	-0.198095
5	H	-0.198095

Molecular Orbitals

Display Range		- / 51
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1	2	-6.43848 Hartree
2	A1	2	-0.25898 Hartree
3	T2	2	-0.06584 Hartree
4	T2	2	-0.06584 Hartree
5	T2	2	-0.06584 Hartree
6	A1	0	0.16816 Hartree
7	T2	0	0.18454 Hartree
8	T2	0	0.18454 Hartree
9	T2	0	0.18454 Hartree
10	T2	0	0.33169 Hartree
11	T2	0	0.33169 Hartree
12	T2	0	0.33169 Hartree
13	A1	0	0.38750 Hartree
14	T2	0	0.53367 Hartree
15	T2	0	0.53367 Hartree
16	T2	0	0.53367 Hartree
17	E	0	0.61294 Hartree
18	E	0	0.61294 Hartree
19	T2	0	0.68668 Hartree
20	T2	0	0.68668 Hartree
21	T2	0	0.68668 Hartree
22	A1	0	0.70807 Hartree
23	A1	0	0.86313 Hartree
24	T2	0	0.99111 Hartree
25	T2	0	0.99111 Hartree
26	T2	0	0.99111 Hartree
27	T1	0	1.63784 Hartree
28	T1	0	1.63784 Hartree
29	T1	0	1.63784 Hartree
30	T2	0	1.80202 Hartree
31	T2	0	1.80202 Hartree
32	T2	0	1.80202 Hartree
33	E	0	2.06108 Hartree
34	E	0	2.06108 Hartree
35	T2	0	2.08717 Hartree
36	T2	0	2.08717 Hartree
37	T2	0	2.08717 Hartree
38	T2	0	2.35180 Hartree
39	T2	0	2.35180 Hartree
40	T2	0	2.35180 Hartree
41	A1	0	2.37141 Hartree
42	E	0	2.60971 Hartree
43	E	0	2.60971 Hartree
44	T2	0	2.89027 Hartree
45	T2	0	2.89027 Hartree
46	T2	0	2.89027 Hartree
47	A1	0	3.10568 Hartree
48	T2	0	3.43421 Hartree
49	T2	0	3.43421 Hartree
50	T2	0	3.43421 Hartree
51	A1	0	14.87378 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	B	-0.69463
2	H	-0.07634
3	H	-0.07634
4	H	-0.07634
5	H	-0.07634

Natural Atomic Orbitals

Display Range		- / 51
Orbital	Description	Occupancy	Energy	Actions
1	B1 Cor(1S)	1.999558280	-6.350556968 Hartree
2	B1 Val(2S)	0.881707133	0.247877486 Hartree
3	B1 Ryd(4S)	0.000000000	0.740115781 Hartree
4	B1 Ryd(3S)	0.000000000	0.549065915 Hartree
5	B1 Ryd(5S)	0.000000000	14.186922802 Hartree
6	B1 Val(2p)	0.937105560	0.257697970 Hartree
7	B1 Ryd(4p)	0.000000000	0.888529200 Hartree
8	B1 Ryd(5p)	0.000000000	1.835630480 Hartree
9	B1 Ryd(3p)	0.000000000	0.368779932 Hartree
10	B1 Val(2p)	0.937105560	0.257697970 Hartree
11	B1 Ryd(4p)	0.000000000	0.888529200 Hartree
12	B1 Ryd(5p)	0.000000000	1.835630480 Hartree
13	B1 Ryd(3p)	0.000000000	0.368779932 Hartree
14	B1 Val(2p)	0.937105560	0.257697970 Hartree
15	B1 Ryd(4p)	0.000000000	0.888529200 Hartree
16	B1 Ryd(5p)	0.000000000	1.835630480 Hartree
17	B1 Ryd(3p)	0.000000000	0.368779932 Hartree
18	B1 Ryd(4d)	0.000683019	2.795355867 Hartree
19	B1 Ryd(3d)	0.000000000	1.084035399 Hartree
20	B1 Ryd(4d)	0.000683019	2.795355867 Hartree
21	B1 Ryd(3d)	0.000000000	1.084035399 Hartree
22	B1 Ryd(4d)	0.000683019	2.795355867 Hartree
23	B1 Ryd(3d)	0.000000000	1.084035399 Hartree
24	B1 Ryd(4d)	0.000000000	2.404869182 Hartree
25	B1 Ryd(3d)	0.000000000	0.804092144 Hartree
26	B1 Ryd(4d)	0.000000000	2.404869182 Hartree
27	B1 Ryd(3d)	0.000000000	0.804092144 Hartree
28	H2 Val(1S)	1.075129101	0.194448569 Hartree
29	H2 Ryd(2S)	0.000560466	0.601437790 Hartree
30	H2 Ryd(3S)	0.000026553	2.567430403 Hartree
31	H2 Ryd(2p)	0.000208697	2.167378097 Hartree
32	H2 Ryd(2p)	0.000208697	2.167378097 Hartree
33	H2 Ryd(2p)	0.000208697	2.167378097 Hartree
34	H3 Val(1S)	1.075129101	0.194448569 Hartree
35	H3 Ryd(2S)	0.000560466	0.601437790 Hartree
36	H3 Ryd(3S)	0.000026553	2.567430403 Hartree
37	H3 Ryd(2p)	0.000208697	2.167378097 Hartree
38	H3 Ryd(2p)	0.000208697	2.167378097 Hartree
39	H3 Ryd(2p)	0.000208697	2.167378097 Hartree
40	H4 Val(1S)	1.075129101	0.194448569 Hartree
41	H4 Ryd(2S)	0.000560466	0.601437790 Hartree
42	H4 Ryd(3S)	0.000026553	2.567430403 Hartree
43	H4 Ryd(2p)	0.000208697	2.167378097 Hartree
44	H4 Ryd(2p)	0.000208697	2.167378097 Hartree
45	H4 Ryd(2p)	0.000208697	2.167378097 Hartree
46	H5 Val(1S)	1.075129101	0.194448569 Hartree
47	H5 Ryd(2S)	0.000560466	0.601437790 Hartree
48	H5 Ryd(3S)	0.000026553	2.567430403 Hartree
49	H5 Ryd(2p)	0.000208697	2.167378097 Hartree
50	H5 Ryd(2p)	0.000208697	2.167378097 Hartree
51	H5 Ryd(2p)	0.000208697	2.167378097 Hartree

Natural Hybrid Orbitals

Display Range		- / 51
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)B1(H2) 1s(25.00%)p3.00(74.95%)d0.00(0.05%)	0.923768235	0.256962796 Hartree
2	BD(1)H2(B1) 2s(99.96%)p0.00(0.04%)	1.075578326	0.194812354 Hartree
3	BD(1)B1(H3) 1s(25.00%)p3.00(74.95%)d0.00(0.05%)	0.923768235	0.256962796 Hartree
4	BD(1)H3(B1) 3s(99.96%)p0.00(0.04%)	1.075578326	0.194812354 Hartree
5	BD(1)B1(H4) 1s(25.00%)p3.00(74.95%)d0.00(0.05%)	0.923768235	0.256962796 Hartree
6	BD(1)H4(B1) 4s(99.96%)p0.00(0.04%)	1.075578326	0.194812354 Hartree
7	BD(1)B1(H5) 1s(25.00%)p3.00(74.95%)d0.00(0.05%)	0.923768235	0.256962796 Hartree
8	BD(1)H5(B1) 5s(99.96%)p0.00(0.04%)	1.075578326	0.194812354 Hartree
9	CR(1)B1 s(100.00%)	1.999558211	-6.350314191 Hartree
10	RY*(1)B1 s(100.00%)	0.000000000	0.740115781 Hartree
11	RY*(2)B1 s(100.00%)	0.000000000	0.549065915 Hartree
12	RY*(3)B1 s(100.00%)	0.000000000	14.186922802 Hartree
13	RY*(4)B1 s(0.00%)p1.00(100.00%)	0.000000000	0.888529200 Hartree
14	RY*(5)B1 s(0.00%)p1.00(100.00%)	0.000000000	1.835630480 Hartree
15	RY*(6)B1 s(0.00%)p1.00(100.00%)	0.000000000	0.368779932 Hartree
16	RY*(7)B1 s(0.00%)p1.00(100.00%)	0.000000000	0.888529200 Hartree
17	RY*(8)B1 s(0.00%)p1.00(100.00%)	0.000000000	1.835630480 Hartree
18	RY*(9)B1 s(0.00%)p1.00(100.00%)	0.000000000	0.368779932 Hartree
19	RY*(10)B1 s(0.00%)p1.00(100.00%)	0.000000000	0.888529200 Hartree
20	RY*(11)B1 s(0.00%)p1.00(100.00%)	0.000000000	1.835630480 Hartree
21	RY*(12)B1 s(0.00%)p1.00(100.00%)	0.000000000	0.368779932 Hartree
22	RY*(13)B1 s(0.00%)p1.00(0.07%)d99.99(99.93%)	0.000000000	2.792981678 Hartree
23	RY*(14)B1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.084035399 Hartree
24	RY*(15)B1 s(0.00%)p1.00(0.07%)d99.99(99.93%)	0.000000000	2.792981678 Hartree
25	RY*(16)B1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.084035399 Hartree
26	RY*(17)B1 s(0.00%)p1.00(0.07%)d99.99(99.93%)	0.000000000	2.792981678 Hartree
27	RY*(18)B1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.084035399 Hartree
28	RY*(19)B1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	2.404869182 Hartree
29	RY*(20)B1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	0.804092144 Hartree
30	RY*(21)B1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	2.404869182 Hartree
31	RY*(22)B1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	0.804092144 Hartree
32	RY*(1)H2 s(97.35%)p0.03(2.65%)	0.000575915	0.689077079 Hartree
33	RY*(2)H2 s(0.00%)p1.00(100.00%)	0.000079306	1.901627958 Hartree
34	RY*(3)H2 s(0.00%)p1.00(100.00%)	0.000079306	1.901627958 Hartree
35	RY*(4)H2 s(90.72%)p0.10(9.28%)	0.000029360	2.317747140 Hartree
36	RY*(5)H2 s(11.98%)p7.35(88.02%)	0.000000000	2.860558565 Hartree
37	RY*(1)H3 s(97.35%)p0.03(2.65%)	0.000575915	0.689077079 Hartree
38	RY*(2)H3 s(0.00%)p1.00(100.00%)	0.000079306	1.901627958 Hartree
39	RY*(3)H3 s(0.00%)p1.00(100.00%)	0.000079306	1.901627958 Hartree
40	RY*(4)H3 s(90.72%)p0.10(9.28%)	0.000029360	2.317747140 Hartree
41	RY*(5)H3 s(11.98%)p7.35(88.02%)	0.000000000	2.860558565 Hartree
42	RY*(1)H4 s(97.35%)p0.03(2.65%)	0.000575915	0.689077079 Hartree
43	RY*(2)H4 s(0.00%)p1.00(100.00%)	0.000079306	1.901627958 Hartree
44	RY*(3)H4 s(0.00%)p1.00(100.00%)	0.000079306	1.901627958 Hartree
45	RY*(4)H4 s(90.72%)p0.10(9.28%)	0.000029360	2.317747140 Hartree
46	RY*(5)H4 s(11.98%)p7.35(88.02%)	0.000000000	2.860558565 Hartree
47	RY*(1)H5 s(97.35%)p0.03(2.65%)	0.000575915	0.689077079 Hartree
48	RY*(2)H5 s(0.00%)p1.00(100.00%)	0.000079306	1.901627958 Hartree
49	RY*(3)H5 s(0.00%)p1.00(100.00%)	0.000079306	1.901627958 Hartree
50	RY*(4)H5 s(90.72%)p0.10(9.28%)	0.000029360	2.317747140 Hartree
51	RY*(5)H5 s(11.98%)p7.35(88.02%)	0.000000000	2.860558565 Hartree

Natural Bond Orbitals

Display Range		- / 51
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)B1-H2	1, 2	1.999054605	-0.135224325 Hartree
2	BD(1)B1-H3	3, 4	1.999054605	-0.135224325 Hartree
3	BD(1)B1-H4	5, 6	1.999054606	-0.135224325 Hartree
4	BD(1)B1-H5	7, 8	1.999054606	-0.135224325 Hartree
5	CR(1)B1	9	1.999558211	-6.350314191 Hartree
6	RY*(1)B1	10	0.000000000	0.740115781 Hartree
7	RY*(2)B1	11	0.000000000	0.549065915 Hartree
8	RY*(3)B1	12	0.000000000	14.186922802 Hartree
9	RY*(4)B1	13	0.000000000	0.888529200 Hartree
10	RY*(5)B1	14	0.000000000	1.835630480 Hartree
11	RY*(6)B1	15	0.000000000	0.368779932 Hartree
12	RY*(7)B1	16	0.000000000	0.888529200 Hartree
13	RY*(8)B1	17	0.000000000	1.835630480 Hartree
14	RY*(9)B1	18	0.000000000	0.368779932 Hartree
15	RY*(10)B1	19	0.000000000	0.888529200 Hartree
16	RY*(11)B1	20	0.000000000	1.835630480 Hartree
17	RY*(12)B1	21	0.000000000	0.368779932 Hartree
18	RY*(13)B1	22	0.000000000	2.792981678 Hartree
19	RY*(14)B1	23	0.000000000	1.084035399 Hartree
20	RY*(15)B1	24	0.000000000	2.792981678 Hartree
21	RY*(16)B1	25	0.000000000	1.084035399 Hartree
22	RY*(17)B1	26	0.000000000	2.792981678 Hartree
23	RY*(18)B1	27	0.000000000	1.084035399 Hartree
24	RY*(19)B1	28	0.000000000	2.404869182 Hartree
25	RY*(20)B1	29	0.000000000	0.804092144 Hartree
26	RY*(21)B1	30	0.000000000	2.404869182 Hartree
27	RY*(22)B1	31	0.000000000	0.804092144 Hartree
28	RY*(1)H2	32	0.000575915	0.689077079 Hartree
29	RY*(2)H2	33	0.000079306	1.901627958 Hartree
30	RY*(3)H2	34	0.000079306	1.901627958 Hartree
31	RY*(4)H2	35	0.000029360	2.317747140 Hartree
32	RY*(5)H2	36	0.000000000	2.860558565 Hartree
33	RY*(1)H3	37	0.000575915	0.689077079 Hartree
34	RY*(2)H3	38	0.000079306	1.901627958 Hartree
35	RY*(3)H3	39	0.000079306	1.901627958 Hartree
36	RY*(4)H3	40	0.000029360	2.317747140 Hartree
37	RY*(5)H3	41	0.000000000	2.860558565 Hartree
38	RY*(1)H4	42	0.000575915	0.689077079 Hartree
39	RY*(2)H4	43	0.000079306	1.901627958 Hartree
40	RY*(3)H4	44	0.000079306	1.901627958 Hartree
41	RY*(4)H4	45	0.000029360	2.317747140 Hartree
42	RY*(5)H4	46	0.000000000	2.860558565 Hartree
43	RY*(1)H5	47	0.000575915	0.689077079 Hartree
44	RY*(2)H5	48	0.000079306	1.901627958 Hartree
45	RY*(3)H5	49	0.000079306	1.901627958 Hartree
46	RY*(4)H5	50	0.000029360	2.317747140 Hartree
47	RY*(5)H5	51	0.000000000	2.860558565 Hartree
48	BD*(1)B1-H2		0.000291956	0.586999475 Hartree
49	BD*(1)B1-H3		0.000291956	0.586999475 Hartree
50	BD*(1)B1-H4		0.000291956	0.586999475 Hartree
51	BD*(1)B1-H5		0.000291956	0.586999475 Hartree

Quote

CHEMISTRY BEGAN BY SAYING IT WOULD CHANGE THE BASER METALS INTO GOLD. BY NOT DOING THAT IT HAS DONE MUCH GREATER THINGS. -- RALPH WALDO EMERSON

WebMO Job Summary

401919: H4B(-1), Natural Bond Orbitals - Gaussian

Calculated Quantities

Overview

Rotational Constants

Partial Charges

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

Quote