WebMO Job Summary

395851: H3B, Natural Bond Orbitals - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)
Method B3LYP
Stoichiometry BH3
Symmetry D3H
Basis 6-311+G(2d,p)
RB3LYP Energy -26.6223433662 Hartree
Dipole Moment 0.0000 Debye
Server class (397424)
CPU time 65.7 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 236.5076106 7.88904471373
b 236.5076106 7.88904471373
c 118.2538053 3.94452235686

Partial Charges

Atom Symbol Charge
1 B 0.075596  
2 H -0.025199  
3 H -0.025199  
4 H -0.025199  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 A1' 2 - -6.76325
2 A1' 2 - -0.51913
3 E' 2 - -0.35845
4 E' 2 - -0.35845
5 A2" 0 - -0.08242
6 A1' 0 - 0.01687
7 E' 0 - 0.04088
8 E' 0 - 0.04088
9 A2" 0 - 0.06331
10 E' 0 - 0.13075
11 E' 0 - 0.13075
12 A1' 0 - 0.14311
13 E' 0 - 0.31572
14 E' 0 - 0.31572
15 A1' 0 - 0.35775
16 E" 0 - 0.37901
17 E" 0 - 0.37901
18 A2" 0 - 0.3925
19 E' 0 - 0.45932
20 E' 0 - 0.45932
21 A1' 0 - 0.53593
22 A1' 0 - 0.62495
23 E' 0 - 0.73469
24 E' 0 - 0.73469
25 A2' 0 - 1.34857
26 A2" 0 - 1.54807
27 E" 0 - 1.59565
28 E" 0 - 1.59565
29 E' 0 - 1.68429
30 E' 0 - 1.68429
31 A1' 0 - 1.84284
32 A2" 0 - 1.86355
33 E' 0 - 1.91283
34 E' 0 - 1.91283
35 E' 0 - 2.03668
36 E' 0 - 2.03668
37 E" 0 - 2.16875
38 E" 0 - 2.16875
39 A1' 0 - 2.55613
40 E' 0 - 2.6083
41 E' 0 - 2.6083
42 A1' 0 - 2.91431
43 E' 0 - 3.12023
44 E' 0 - 3.12023
45 A1' 0 - 14.41764
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 B 0.33219  
2 H -0.11073  
3 H -0.11073  
4 H -0.11073  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 B1 Cor(1S) 1.999552431 - -6.680987297
2 B1 Val(2S) 0.983236036 - -0.113510090
3 B1 Ryd(3S) 0.000000000 - 0.471089587
4 B1 Ryd(5S) 0.000000000 - 11.807870203
5 B1 Ryd(4S) 0.000000000 - 2.392658758
6 B1 Val(2p) 0.841408581 - 0.058582217
7 B1 Ryd(4p) 0.000000000 - 0.720102186
8 B1 Ryd(5p) 0.000000000 - 1.522311233
9 B1 Ryd(3p) 0.000000000 - 0.133647024
10 B1 Val(2p) 0.841408581 - 0.058582217
11 B1 Ryd(4p) 0.000000000 - 0.720102186
12 B1 Ryd(5p) -0.000000000 - 1.522311233
13 B1 Ryd(3p) -0.000000000 - 0.133647024
14 B1 Val(2p) 0.000000000 - -0.050584206
15 B1 Ryd(4p) 0.000000000 - 0.612723178
16 B1 Ryd(5p) 0.000000000 - 1.539253093
17 B1 Ryd(3p) 0.000000000 - 0.087438895
18 B1 Ryd(4d) 0.000837716 - 2.494591168
19 B1 Ryd(3d) 0.000003811 - 1.008647642
20 B1 Ryd(4d) 0.000000000 - 2.063566810
21 B1 Ryd(3d) 0.000000000 - 0.516076308
22 B1 Ryd(4d) 0.000000000 - 2.063566810
23 B1 Ryd(3d) 0.000000000 - 0.516076308
24 B1 Ryd(4d) 0.000837716 - 2.494591168
25 B1 Ryd(3d) 0.000003811 - 1.008647642
26 B1 Ryd(4d) 0.000496047 - 2.292132364
27 B1 Ryd(3d) 0.000025843 - 0.796673883
28 H2 Val(1S) 1.109558572 - -0.078524689
29 H2 Ryd(2S) 0.000360703 - 0.414315083
30 H2 Ryd(3S) 0.000049315 - 2.172340941
31 H2 Ryd(2p) 0.000022208 - 1.679143891
32 H2 Ryd(2p) 0.000739011 - 2.480894249
33 H2 Ryd(2p) 0.000000000 - 1.574563180
34 H3 Val(1S) 1.109558572 - -0.078524689
35 H3 Ryd(2S) 0.000360703 - 0.414315083
36 H3 Ryd(3S) 0.000049315 - 2.172340941
37 H3 Ryd(2p) 0.000559810 - 2.280456660
38 H3 Ryd(2p) 0.000201409 - 1.879581480
39 H3 Ryd(2p) 0.000000000 - 1.574563180
40 H4 Val(1S) 1.109558572 - -0.078524689
41 H4 Ryd(2S) 0.000360703 - 0.414315083
42 H4 Ryd(3S) 0.000049315 - 2.172340941
43 H4 Ryd(2p) 0.000559810 - 2.280456660
44 H4 Ryd(2p) 0.000201409 - 1.879581480
45 H4 Ryd(2p) 0.000000000 - 1.574563180

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)B1(H2) 1s(33.32%)p2.00(66.60%)d0.00(0.08%) 0.889418961 - 0.004642749
2 BD(1)H2(B1) 2s(99.93%)p0.00(0.07%) 1.110266320 - -0.077806691
3 BD(1)B1(H3) 1s(33.32%)p2.00(66.60%)d0.00(0.08%) 0.889418961 - 0.004642749
4 BD(1)H3(B1) 3s(99.93%)p0.00(0.07%) 1.110266320 - -0.077806691
5 BD(1)B1(H4) 1s(33.32%)p2.00(66.60%)d0.00(0.08%) 0.889418961 - 0.004642749
6 BD(1)H4(B1) 4s(99.93%)p0.00(0.07%) 1.110266320 - -0.077806691
7 CR(1)B1 s(100.00%) 1.999552421 - -6.680849584
8 LP*(1)B1 s(100.00%) 0.000000000 - 0.471089587
9 RY*(1)B1 s(100.00%) -0.000000000 - 11.807870203
10 RY*(2)B1 s(100.00%) -0.000000000 - 2.392658758
11 RY*(3)B1 s(0.00%)p1.00(100.00%) 0.000000000 - 0.720102186
12 RY*(4)B1 s(0.00%)p1.00(100.00%) -0.000000000 - 1.522311233
13 RY*(5)B1 s(0.00%)p1.00(100.00%) 0.000000000 - 0.133647024
14 RY*(6)B1 s(0.00%)p1.00(100.00%) 0.000000000 - 0.720102186
15 RY*(7)B1 s(0.00%)p1.00(100.00%) 0.000000000 - 1.522311233
16 RY*(8)B1 s(0.00%)p1.00(100.00%) -0.000000000 - 0.133647024
17 RY*(9)B1 s(0.00%)p1.00(100.00%) 0.000000000 - -0.050584206
18 RY*(10)B1 s(0.00%)p1.00(100.00%) 0.000000000 - 0.612723178
19 RY*(11)B1 s(0.00%)p1.00(100.00%) 0.000000000 - 1.539253093
20 RY*(12)B1 s(0.00%)p1.00(100.00%) 0.000000000 - 0.087438895
21 RY*(13)B1 s(0.00%)p1.00(0.10%)d99.99(99.90%) 0.000000000 - 2.490982596
22 RY*(14)B1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 - 1.008709911
23 RY*(15)B1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 2.063566810
24 RY*(16)B1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 0.516076308
25 RY*(17)B1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 2.063566810
26 RY*(18)B1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 0.516076308
27 RY*(19)B1 s(0.00%)p1.00(0.10%)d99.99(99.90%) 0.000000000 - 2.490982596
28 RY*(20)B1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 1.008709911
29 RY*(21)B1 s(0.05%)p0.00(0.00%)d99.99(99.95%) 0.000001265 - 2.289100692
30 RY*(22)B1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000003 - 0.796386548
31 RY*(1)H2 s(92.36%)p0.08(7.64%) 0.000391588 - 0.620299974
32 RY*(2)H2 s(99.40%)p0.01(0.60%) 0.000049693 - 2.101780342
33 RY*(3)H2 s(0.00%)p1.00(100.00%) 0.000022208 - 1.679143891
34 RY*(4)H2 s(8.30%)p11.05(91.70%) 0.000000000 - 2.344751960
35 RY*(5)H2 s(0.00%)p1.00(100.00%) 0.000000000 - 1.574563180
36 RY*(1)H3 s(92.36%)p0.08(7.64%) 0.000391588 - 0.620299974
37 RY*(2)H3 s(99.40%)p0.01(0.60%) 0.000049693 - 2.101780342
38 RY*(3)H3 s(0.00%)p1.00(100.00%) 0.000022208 - 1.679143891
39 RY*(4)H3 s(8.30%)p11.05(91.70%) -0.000000000 - 2.344751960
40 RY*(5)H3 s(0.00%)p1.00(100.00%) 0.000000000 - 1.574563180
41 RY*(1)H4 s(92.36%)p0.08(7.64%) 0.000391588 - 0.620299974
42 RY*(2)H4 s(99.40%)p0.01(0.60%) 0.000049693 - 2.101780342
43 RY*(3)H4 s(0.00%)p1.00(100.00%) 0.000022208 - 1.679143891
44 RY*(4)H4 s(8.30%)p11.05(91.70%) -0.000000000 - 2.344751960
45 RY*(5)H4 s(0.00%)p1.00(100.00%) 0.000000000 - 1.574563180

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)B1-H2 1, 2 1.997435195 - -0.437975307
2 BD(1)B1-H3 3, 4 1.997435195 - -0.437975307
3 BD(1)B1-H4 5, 6 1.997435195 - -0.437975308
4 CR(1)B1 7 1.999552421 - -6.680849584
5 LP*(1)B1 8 0.000000000 - 0.471089587
6 RY*(1)B1 9 -0.000000000 - 11.807870203
7 RY*(2)B1 10 -0.000000000 - 2.392658758
8 RY*(3)B1 11 0.000000000 - 0.720102186
9 RY*(4)B1 12 -0.000000000 - 1.522311233
10 RY*(5)B1 13 0.000000000 - 0.133647024
11 RY*(6)B1 14 0.000000000 - 0.720102186
12 RY*(7)B1 15 0.000000000 - 1.522311233
13 RY*(8)B1 16 -0.000000000 - 0.133647024
14 RY*(9)B1 17 0.000000000 - -0.050584206
15 RY*(10)B1 18 0.000000000 - 0.612723178
16 RY*(11)B1 19 0.000000000 - 1.539253093
17 RY*(12)B1 20 0.000000000 - 0.087438895
18 RY*(13)B1 21 0.000000000 - 2.490982596
19 RY*(14)B1 22 0.000000000 - 1.008709911
20 RY*(15)B1 23 0.000000000 - 2.063566810
21 RY*(16)B1 24 0.000000000 - 0.516076308
22 RY*(17)B1 25 0.000000000 - 2.063566810
23 RY*(18)B1 26 0.000000000 - 0.516076308
24 RY*(19)B1 27 0.000000000 - 2.490982596
25 RY*(20)B1 28 0.000000000 - 1.008709911
26 RY*(21)B1 29 0.000001265 - 2.289100692
27 RY*(22)B1 30 0.000000003 - 0.796386548
28 RY*(1)H2 31 0.000391588 - 0.620299974
29 RY*(2)H2 32 0.000049693 - 2.101780342
30 RY*(3)H2 33 0.000022208 - 1.679143891
31 RY*(4)H2 34 0.000000000 - 2.344751960
32 RY*(5)H2 35 0.000000000 - 1.574563180
33 RY*(1)H3 36 0.000391588 - 0.620299974
34 RY*(2)H3 37 0.000049693 - 2.101780342
35 RY*(3)H3 38 0.000022208 - 1.679143891
36 RY*(4)H3 39 -0.000000000 - 2.344751960
37 RY*(5)H3 40 0.000000000 - 1.574563180
38 RY*(1)H4 41 0.000391588 - 0.620299974
39 RY*(2)H4 42 0.000049693 - 2.101780342
40 RY*(3)H4 43 0.000022208 - 1.679143891
41 RY*(4)H4 44 -0.000000000 - 2.344751960
42 RY*(5)H4 45 0.000000000 - 1.574563180
43 BD*(1)B1-H2 0.002250086 - 0.364811365
44 BD*(1)B1-H3 0.002250086 - 0.364811365
45 BD*(1)B1-H4 0.002250086 - 0.364811365

Quote

EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND