WebMO Job Sumary

Overview

Quantity	Value
Route	#N MP2/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	BH₄(1-)
Symmetry	TD
Basis	6-311+G(2d,p)
RHF Energy	-26.9855970314 Hartree
MP2 Energy	-27.134662928543 Hartree
Dipole Moment	0.0000 Debye
Server	chem344 (2213303)
CPU time	5.3 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	123.2889035	4.11247515439
b	123.2889035	4.11247515439
c	123.2889035	4.11247515439

Partial Charges

Atom	Symbol	Charge
1	B	-0.117270
2	H	-0.220682
3	H	-0.220682
4	H	-0.220682
5	H	-0.220682

Molecular Orbitals

Display Range		- / 51
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1	2	-7.28907 Hartree
2	A1	2	-0.45113 Hartree
3	T2	2	-0.19047 Hartree
4	T2	2	-0.19047 Hartree
5	T2	2	-0.19047 Hartree
6	A1	0	0.22258 Hartree
7	T2	0	0.23276 Hartree
8	T2	0	0.23276 Hartree
9	T2	0	0.23276 Hartree
10	T2	0	0.44769 Hartree
11	T2	0	0.44769 Hartree
12	T2	0	0.44769 Hartree
13	A1	0	0.50050 Hartree
14	T2	0	0.66655 Hartree
15	T2	0	0.66655 Hartree
16	T2	0	0.66655 Hartree
17	E	0	0.77247 Hartree
18	E	0	0.77247 Hartree
19	A1	0	0.87323 Hartree
20	T2	0	0.87752 Hartree
21	T2	0	0.87752 Hartree
22	T2	0	0.87752 Hartree
23	A1	0	1.08223 Hartree
24	T2	0	1.18429 Hartree
25	T2	0	1.18429 Hartree
26	T2	0	1.18429 Hartree
27	T1	0	1.90838 Hartree
28	T1	0	1.90838 Hartree
29	T1	0	1.90838 Hartree
30	T2	0	2.07253 Hartree
31	T2	0	2.07253 Hartree
32	T2	0	2.07253 Hartree
33	E	0	2.32691 Hartree
34	E	0	2.32691 Hartree
35	T2	0	2.40752 Hartree
36	T2	0	2.40752 Hartree
37	T2	0	2.40752 Hartree
38	T2	0	2.67559 Hartree
39	T2	0	2.67559 Hartree
40	T2	0	2.67559 Hartree
41	A1	0	2.70754 Hartree
42	E	0	2.92321 Hartree
43	E	0	2.92321 Hartree
44	T2	0	3.25294 Hartree
45	T2	0	3.25294 Hartree
46	T2	0	3.25294 Hartree
47	A1	0	3.44777 Hartree
48	T2	0	3.75445 Hartree
49	T2	0	3.75445 Hartree
50	T2	0	3.75445 Hartree
51	A1	0	15.78931 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	B	-0.51042
2	H	-0.12240
3	H	-0.12240
4	H	-0.12240
5	H	-0.12240

Natural Atomic Orbitals

Display Range		- / 51
Orbital	Description	Occupancy	Energy	Actions
1	B1 Cor(1S)	1.999685736	-7.193389112 Hartree
2	B1 Val(2S)	0.858675554	0.315328815 Hartree
3	B1 Ryd(3S)	0.000000000	0.901037685 Hartree
4	B1 Ryd(5S)	0.000000000	8.721955249 Hartree
5	B1 Ryd(4S)	0.000000000	6.947215636 Hartree
6	B1 Val(2p)	0.882863420	0.328628251 Hartree
7	B1 Ryd(3p)	0.000000000	1.123678935 Hartree
8	B1 Ryd(5p)	0.000000000	1.324970196 Hartree
9	B1 Ryd(4p)	0.000000000	1.160760532 Hartree
10	B1 Val(2p)	0.882863420	0.328628251 Hartree
11	B1 Ryd(3p)	0.000000000	1.123678935 Hartree
12	B1 Ryd(5p)	0.000000000	1.324970196 Hartree
13	B1 Ryd(4p)	0.000000000	1.160760532 Hartree
14	B1 Val(2p)	0.882863420	0.328628251 Hartree
15	B1 Ryd(3p)	0.000000000	1.123678935 Hartree
16	B1 Ryd(5p)	0.000000000	1.324970196 Hartree
17	B1 Ryd(4p)	0.000000000	1.160760532 Hartree
18	B1 Ryd(4d)	0.001154656	2.922672493 Hartree
19	B1 Ryd(3d)	0.000000000	1.452569789 Hartree
20	B1 Ryd(4d)	0.001154656	2.922672493 Hartree
21	B1 Ryd(3d)	0.000000000	1.452569789 Hartree
22	B1 Ryd(4d)	0.001154656	2.922672493 Hartree
23	B1 Ryd(3d)	0.000000000	1.452569789 Hartree
24	B1 Ryd(4d)	0.000000000	2.565962277 Hartree
25	B1 Ryd(3d)	0.000000000	1.097575077 Hartree
26	B1 Ryd(4d)	0.000000000	2.565962277 Hartree
27	B1 Ryd(3d)	0.000000000	1.097575077 Hartree
28	H2 Val(1S)	1.120772808	0.191182298 Hartree
29	H2 Ryd(2S)	0.000643834	0.755393296 Hartree
30	H2 Ryd(3S)	0.000027052	2.880909294 Hartree
31	H2 Ryd(2p)	0.000317475	2.460693618 Hartree
32	H2 Ryd(2p)	0.000317475	2.460693618 Hartree
33	H2 Ryd(2p)	0.000317475	2.460693618 Hartree
34	H3 Val(1S)	1.120772808	0.191182298 Hartree
35	H3 Ryd(2S)	0.000643834	0.755393296 Hartree
36	H3 Ryd(3S)	0.000027052	2.880909294 Hartree
37	H3 Ryd(2p)	0.000317475	2.460693618 Hartree
38	H3 Ryd(2p)	0.000317475	2.460693618 Hartree
39	H3 Ryd(2p)	0.000317475	2.460693618 Hartree
40	H4 Val(1S)	1.120772808	0.191182298 Hartree
41	H4 Ryd(2S)	0.000643834	0.755393296 Hartree
42	H4 Ryd(3S)	0.000027052	2.880909294 Hartree
43	H4 Ryd(2p)	0.000317475	2.460693618 Hartree
44	H4 Ryd(2p)	0.000317475	2.460693618 Hartree
45	H4 Ryd(2p)	0.000317475	2.460693618 Hartree
46	H5 Val(1S)	1.120772808	0.191182298 Hartree
47	H5 Ryd(2S)	0.000643834	0.755393296 Hartree
48	H5 Ryd(3S)	0.000027052	2.880909294 Hartree
49	H5 Ryd(2p)	0.000317475	2.460693618 Hartree
50	H5 Ryd(2p)	0.000317475	2.460693618 Hartree
51	H5 Ryd(2p)	0.000317475	2.460693618 Hartree

Natural Hybrid Orbitals

Display Range		- / 51
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)B1(H2) 1s(25.00%)p3.00(74.90%)d0.00(0.10%)	0.877682459	0.328031757 Hartree
2	BD(1)H2(B1) 2s(99.92%)p0.00(0.08%)	1.121661248	0.191524688 Hartree
3	BD(1)B1(H3) 1s(25.00%)p3.00(74.90%)d0.00(0.10%)	0.877682459	0.328031757 Hartree
4	BD(1)H3(B1) 3s(99.92%)p0.00(0.08%)	1.121661248	0.191524688 Hartree
5	BD(1)B1(H4) 1s(25.00%)p3.00(74.90%)d0.00(0.10%)	0.877682459	0.328031757 Hartree
6	BD(1)H4(B1) 4s(99.92%)p0.00(0.08%)	1.121661248	0.191524688 Hartree
7	BD(1)B1(H5) 1s(25.00%)p3.00(74.90%)d0.00(0.10%)	0.877682459	0.328031757 Hartree
8	BD(1)H5(B1) 5s(99.92%)p0.00(0.08%)	1.121661248	0.191524688 Hartree
9	CR(1)B1 s(100.00%)	1.999685682	-7.193159324 Hartree
10	RY*(1)B1 s(100.00%)	0.000000000	0.901037685 Hartree
11	RY*(2)B1 s(100.00%)	0.000000000	8.721955249 Hartree
12	RY*(3)B1 s(100.00%)	0.000000000	6.947215636 Hartree
13	RY*(4)B1 s(0.00%)p1.00(100.00%)	0.000000000	1.123678935 Hartree
14	RY*(5)B1 s(0.00%)p1.00(100.00%)	0.000000000	1.324970196 Hartree
15	RY*(6)B1 s(0.00%)p1.00(100.00%)	0.000000000	1.160760532 Hartree
16	RY*(7)B1 s(0.00%)p1.00(100.00%)	0.000000000	1.123678935 Hartree
17	RY*(8)B1 s(0.00%)p1.00(100.00%)	0.000000000	1.324970196 Hartree
18	RY*(9)B1 s(0.00%)p1.00(100.00%)	0.000000000	1.160760532 Hartree
19	RY*(10)B1 s(0.00%)p1.00(100.00%)	0.000000000	1.123678935 Hartree
20	RY*(11)B1 s(0.00%)p1.00(100.00%)	0.000000000	1.324970196 Hartree
21	RY*(12)B1 s(0.00%)p1.00(100.00%)	0.000000000	1.160760532 Hartree
22	RY*(13)B1 s(0.00%)p1.00(0.13%)d99.99(99.87%)	0.000000000	2.918958078 Hartree
23	RY*(14)B1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.452569789 Hartree
24	RY*(15)B1 s(0.00%)p1.00(0.13%)d99.99(99.87%)	0.000000000	2.918958078 Hartree
25	RY*(16)B1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.452569789 Hartree
26	RY*(17)B1 s(0.00%)p1.00(0.13%)d99.99(99.87%)	0.000000000	2.918958078 Hartree
27	RY*(18)B1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.452569789 Hartree
28	RY*(19)B1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	2.565962277 Hartree
29	RY*(20)B1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.097575077 Hartree
30	RY*(21)B1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	2.565962277 Hartree
31	RY*(22)B1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.097575077 Hartree
32	RY*(1)H2 s(99.96%)p0.00(0.04%)	0.000644123	0.760816841 Hartree
33	RY*(2)H2 s(100.00%)	0.000027052	2.880652135 Hartree
34	RY*(3)H2 s(0.04%)p99.99(99.96%)	0.000021235	2.458781642 Hartree
35	RY*(4)H2 s(0.04%)p99.99(99.96%)	0.000021232	2.458856292 Hartree
36	RY*(5)H2 s(0.04%)p99.99(99.96%)	0.000021230	2.458934145 Hartree
37	RY*(1)H3 s(99.96%)p0.00(0.04%)	0.000644123	0.760816841 Hartree
38	RY*(2)H3 s(100.00%)	0.000027052	2.880652135 Hartree
39	RY*(3)H3 s(0.04%)p99.99(99.96%)	0.000021235	2.458781642 Hartree
40	RY*(4)H3 s(0.04%)p99.99(99.96%)	0.000021232	2.458856292 Hartree
41	RY*(5)H3 s(0.04%)p99.99(99.96%)	0.000021230	2.458934145 Hartree
42	RY*(1)H4 s(99.96%)p0.00(0.04%)	0.000644123	0.760816841 Hartree
43	RY*(2)H4 s(100.00%)	0.000027052	2.880652135 Hartree
44	RY*(3)H4 s(0.04%)p99.99(99.96%)	0.000021235	2.458781642 Hartree
45	RY*(4)H4 s(0.04%)p99.99(99.96%)	0.000021232	2.458856292 Hartree
46	RY*(5)H4 s(0.04%)p99.99(99.96%)	0.000021230	2.458934145 Hartree
47	RY*(1)H5 s(99.96%)p0.00(0.04%)	0.000644123	0.760816841 Hartree
48	RY*(2)H5 s(100.00%)	0.000027052	2.880652135 Hartree
49	RY*(3)H5 s(0.04%)p99.99(99.96%)	0.000021235	2.458781642 Hartree
50	RY*(4)H5 s(0.04%)p99.99(99.96%)	0.000021232	2.458856292 Hartree
51	RY*(5)H5 s(0.04%)p99.99(99.96%)	0.000021230	2.458934145 Hartree

Natural Bond Orbitals

Display Range		- / 51
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)B1-H2	1, 2	1.999285626	-0.278848013 Hartree
2	BD(1)B1-H3	3, 4	1.999285626	-0.278848013 Hartree
3	BD(1)B1-H4	5, 6	1.999285627	-0.278848013 Hartree
4	BD(1)B1-H5	7, 8	1.999285627	-0.278848013 Hartree
5	CR(1)B1	9	1.999685682	-7.193159324 Hartree
6	RY*(1)B1	10	0.000000000	0.901037685 Hartree
7	RY*(2)B1	11	0.000000000	8.721955249 Hartree
8	RY*(3)B1	12	0.000000000	6.947215636 Hartree
9	RY*(4)B1	13	0.000000000	1.123678935 Hartree
10	RY*(5)B1	14	0.000000000	1.324970196 Hartree
11	RY*(6)B1	15	0.000000000	1.160760532 Hartree
12	RY*(7)B1	16	0.000000000	1.123678935 Hartree
13	RY*(8)B1	17	0.000000000	1.324970196 Hartree
14	RY*(9)B1	18	0.000000000	1.160760532 Hartree
15	RY*(10)B1	19	0.000000000	1.123678935 Hartree
16	RY*(11)B1	20	0.000000000	1.324970196 Hartree
17	RY*(12)B1	21	0.000000000	1.160760532 Hartree
18	RY*(13)B1	22	0.000000000	2.918958078 Hartree
19	RY*(14)B1	23	0.000000000	1.452569789 Hartree
20	RY*(15)B1	24	0.000000000	2.918958078 Hartree
21	RY*(16)B1	25	0.000000000	1.452569789 Hartree
22	RY*(17)B1	26	0.000000000	2.918958078 Hartree
23	RY*(18)B1	27	0.000000000	1.452569789 Hartree
24	RY*(19)B1	28	0.000000000	2.565962277 Hartree
25	RY*(20)B1	29	0.000000000	1.097575077 Hartree
26	RY*(21)B1	30	0.000000000	2.565962277 Hartree
27	RY*(22)B1	31	0.000000000	1.097575077 Hartree
28	RY*(1)H2	32	0.000644123	0.760816841 Hartree
29	RY*(2)H2	33	0.000027052	2.880652135 Hartree
30	RY*(3)H2	34	0.000021235	2.458781642 Hartree
31	RY*(4)H2	35	0.000021232	2.458856292 Hartree
32	RY*(5)H2	36	0.000021230	2.458934145 Hartree
33	RY*(1)H3	37	0.000644123	0.760816841 Hartree
34	RY*(2)H3	38	0.000027052	2.880652135 Hartree
35	RY*(3)H3	39	0.000021235	2.458781642 Hartree
36	RY*(4)H3	40	0.000021232	2.458856292 Hartree
37	RY*(5)H3	41	0.000021230	2.458934145 Hartree
38	RY*(1)H4	42	0.000644123	0.760816841 Hartree
39	RY*(2)H4	43	0.000027052	2.880652135 Hartree
40	RY*(3)H4	44	0.000021235	2.458781642 Hartree
41	RY*(4)H4	45	0.000021232	2.458856292 Hartree
42	RY*(5)H4	46	0.000021230	2.458934145 Hartree
43	RY*(1)H5	47	0.000644123	0.760816841 Hartree
44	RY*(2)H5	48	0.000027052	2.880652135 Hartree
45	RY*(3)H5	49	0.000021235	2.458781642 Hartree
46	RY*(4)H5	50	0.000021232	2.458856292 Hartree
47	RY*(5)H5	51	0.000021230	2.458934145 Hartree
48	BD*(1)B1-H2		0.000058080	0.798404457 Hartree
49	BD*(1)B1-H3		0.000058080	0.798404457 Hartree
50	BD*(1)B1-H4		0.000058080	0.798404458 Hartree
51	BD*(1)B1-H5		0.000058080	0.798404458 Hartree

Quote

TIME IS NATURE'S WAY OF MAKING SURE EVERYTHING DOESN'T HAPPEN AT ONCE. - WOODY ALLEN

WebMO Job Summary

567265: H4B(-1) MP2, 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

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