WebMO Job Summary

199721: H4B(-1) borohydride, 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 BH4(1-)
Symmetry TD
Basis 6-311+G(2d,p)
RB3LYP Energy -27.2765505968 Hartree
Dipole Moment 0.0000 Debye
Server class (200771)
CPU time 2.7 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 122.8667228 4.09839272207
b 122.8667228 4.09839272207
c 122.8667228 4.09839272207

Partial Charges

Atom Symbol Charge
1 B -0.207606  
2 H -0.198098  
3 H -0.198098  
4 H -0.198098  
5 H -0.198098  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 A1 2 - -6.43882
2 A1 2 - -0.25891
3 T2 2 - -0.06585
4 T2 2 - -0.06585
5 T2 2 - -0.06585
6 A1 0 - 0.16817
7 T2 0 - 0.18454
8 T2 0 - 0.18454
9 T2 0 - 0.18454
10 T2 0 - 0.33157
11 T2 0 - 0.33157
12 T2 0 - 0.33157
13 A1 0 - 0.38737
14 T2 0 - 0.53368
15 T2 0 - 0.53368
16 T2 0 - 0.53368
17 E 0 - 0.6129
18 E 0 - 0.6129
19 T2 0 - 0.68646
20 T2 0 - 0.68646
21 T2 0 - 0.68646
22 A1 0 - 0.70793
23 A1 0 - 0.86259
24 T2 0 - 0.99089
25 T2 0 - 0.99089
26 T2 0 - 0.99089
27 T1 0 - 1.63751
28 T1 0 - 1.63751
29 T1 0 - 1.63751
30 T2 0 - 1.80193
31 T2 0 - 1.80193
32 T2 0 - 1.80193
33 E 0 - 2.06145
34 E 0 - 2.06145
35 T2 0 - 2.08637
36 T2 0 - 2.08637
37 T2 0 - 2.08637
38 T2 0 - 2.35127
39 T2 0 - 2.35127
40 T2 0 - 2.35127
41 A1 0 - 2.37047
42 E 0 - 2.60845
43 E 0 - 2.60845
44 T2 0 - 2.88959
45 T2 0 - 2.88959
46 T2 0 - 2.88959
47 A1 0 - 3.10503
48 T2 0 - 3.43335
49 T2 0 - 3.43335
50 T2 0 - 3.43335
51 A1 0 - 14.87223
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 B -0.69413  
2 H -0.07647  
3 H -0.07647  
4 H -0.07647  
5 H -0.07647  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 B1 Cor(1S) 1.999558856 - -6.351060671
2 B1 Val(2S) 0.882118833 - 0.247133861
3 B1 Ryd(4S) 0.000000000 - 0.739993456
4 B1 Ryd(3S) 0.000000000 - 0.297506359
5 B1 Ryd(5S) -0.000000000 - 14.438661724
6 B1 Val(2p) 0.936800481 - 0.257526580
7 B1 Ryd(4p) -0.000000000 - 0.887294563
8 B1 Ryd(3p) -0.000000000 - 0.619397704
9 B1 Ryd(5p) -0.000000000 - 1.585964347
10 B1 Val(2p) 0.936800481 - 0.257526580
11 B1 Ryd(4p) -0.000000000 - 0.887294563
12 B1 Ryd(3p) -0.000000000 - 0.619397704
13 B1 Ryd(5p) -0.000000000 - 1.585964347
14 B1 Val(2p) 0.936800481 - 0.257526580
15 B1 Ryd(4p) -0.000000000 - 0.887294563
16 B1 Ryd(3p) -0.000000000 - 0.619397704
17 B1 Ryd(5p) -0.000000000 - 1.585964347
18 B1 Ryd(4d) 0.000682734 - 2.794564248
19 B1 Ryd(3d) -0.000000000 - 1.083668624
20 B1 Ryd(4d) 0.000682734 - 2.794564248
21 B1 Ryd(3d) -0.000000000 - 1.083668624
22 B1 Ryd(4d) 0.000682734 - 2.794564248
23 B1 Ryd(3d) -0.000000000 - 1.083668624
24 B1 Ryd(4d) -0.000000000 - 2.404595173
25 B1 Ryd(3d) -0.000000000 - 0.803827965
26 B1 Ryd(4d) -0.000000000 - 2.404595173
27 B1 Ryd(3d) -0.000000000 - 0.803827965
28 H2 Val(1S) 1.075255289 - 0.194163998
29 H2 Ryd(2S) 0.000560267 - 0.601319166
30 H2 Ryd(3S) 0.000026468 - 2.567750020
31 H2 Ryd(2p) 0.000208714 - 2.166525230
32 H2 Ryd(2p) 0.000208714 - 2.166525230
33 H2 Ryd(2p) 0.000208714 - 2.166525230
34 H3 Val(1S) 1.075255289 - 0.194163998
35 H3 Ryd(2S) 0.000560267 - 0.601319166
36 H3 Ryd(3S) 0.000026468 - 2.567750020
37 H3 Ryd(2p) 0.000208714 - 2.166525230
38 H3 Ryd(2p) 0.000208714 - 2.166525230
39 H3 Ryd(2p) 0.000208714 - 2.166525230
40 H4 Val(1S) 1.075255289 - 0.194163998
41 H4 Ryd(2S) 0.000560267 - 0.601319166
42 H4 Ryd(3S) 0.000026468 - 2.567750020
43 H4 Ryd(2p) 0.000208714 - 2.166525230
44 H4 Ryd(2p) 0.000208714 - 2.166525230
45 H4 Ryd(2p) 0.000208714 - 2.166525230
46 H5 Val(1S) 1.075255289 - 0.194163998
47 H5 Ryd(2S) 0.000560267 - 0.601319166
48 H5 Ryd(3S) 0.000026468 - 2.567750020
49 H5 Ryd(2p) 0.000208714 - 2.166525230
50 H5 Ryd(2p) 0.000208714 - 2.166525230
51 H5 Ryd(2p) 0.000208714 - 2.166525230

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)B1(H2) 1s(25.00%)p3.00(74.95%)d0.00(0.05%) 0.923642137 - 0.256647303
2 BD(1)H2(B1) 2s(99.96%)p0.00(0.04%) 1.075704654 - 0.194529703
3 BD(1)B1(H3) 1s(25.00%)p3.00(74.95%)d0.00(0.05%) 0.923642137 - 0.256647303
4 BD(1)H3(B1) 3s(99.96%)p0.00(0.04%) 1.075704654 - 0.194529703
5 BD(1)B1(H4) 1s(25.00%)p3.00(74.95%)d0.00(0.05%) 0.923642137 - 0.256647303
6 BD(1)H4(B1) 4s(99.96%)p0.00(0.04%) 1.075704654 - 0.194529703
7 BD(1)B1(H5) 1s(25.00%)p3.00(74.95%)d0.00(0.05%) 0.923642137 - 0.256647303
8 BD(1)H5(B1) 5s(99.96%)p0.00(0.04%) 1.075704654 - 0.194529703
9 CR(1)B1 s(100.00%) 1.999558786 - -6.350818122
10 RY*(1)B1 s(100.00%) 0.000000000 - 0.739993456
11 RY*(2)B1 s(100.00%) 0.000000000 - 0.297506359
12 RY*(3)B1 s(100.00%) -0.000000000 - 14.438661724
13 RY*(4)B1 s(0.00%)p1.00(100.00%) -0.000000000 - 0.887294563
14 RY*(5)B1 s(0.00%)p1.00(100.00%) -0.000000000 - 0.619397704
15 RY*(6)B1 s(0.00%)p1.00(100.00%) -0.000000000 - 1.585964347
16 RY*(7)B1 s(0.00%)p1.00(100.00%) -0.000000000 - 0.887294563
17 RY*(8)B1 s(0.00%)p1.00(100.00%) -0.000000000 - 0.619397704
18 RY*(9)B1 s(0.00%)p1.00(100.00%) -0.000000000 - 1.585964347
19 RY*(10)B1 s(0.00%)p1.00(100.00%) -0.000000000 - 0.887294563
20 RY*(11)B1 s(0.00%)p1.00(100.00%) 0.000000000 - 0.619397704
21 RY*(12)B1 s(0.00%)p1.00(100.00%) -0.000000000 - 1.585964347
22 RY*(13)B1 s(0.00%)p1.00(0.07%)d99.99(99.93%) -0.000000000 - 2.792191527
23 RY*(14)B1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 - 1.083668624
24 RY*(15)B1 s(0.00%)p1.00(0.07%)d99.99(99.93%) -0.000000000 - 2.792191527
25 RY*(16)B1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 - 1.083668624
26 RY*(17)B1 s(0.00%)p1.00(0.07%)d99.99(99.93%) -0.000000000 - 2.792191527
27 RY*(18)B1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 - 1.083668624
28 RY*(19)B1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 - 2.404595173
29 RY*(20)B1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 - 0.803827965
30 RY*(21)B1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 2.404595173
31 RY*(22)B1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 - 0.803827965
32 RY*(1)H2 s(97.33%)p0.03(2.67%) 0.000575773 - 0.689090117
33 RY*(2)H2 s(0.00%)p1.00(100.00%) 0.000079239 - 1.901129360
34 RY*(3)H2 s(0.00%)p1.00(100.00%) 0.000079239 - 1.901129360
35 RY*(4)H2 s(90.73%)p0.10(9.27%) 0.000029261 - 2.318055741
36 RY*(5)H2 s(11.97%)p7.35(88.03%) -0.000000000 - 2.858874593
37 RY*(1)H3 s(97.33%)p0.03(2.67%) 0.000575773 - 0.689090117
38 RY*(2)H3 s(0.00%)p1.00(100.00%) 0.000079239 - 1.901129360
39 RY*(3)H3 s(0.00%)p1.00(100.00%) 0.000079239 - 1.901129360
40 RY*(4)H3 s(90.73%)p0.10(9.27%) 0.000029261 - 2.318055741
41 RY*(5)H3 s(11.97%)p7.35(88.03%) 0.000000000 - 2.858874593
42 RY*(1)H4 s(97.33%)p0.03(2.67%) 0.000575773 - 0.689090117
43 RY*(2)H4 s(0.00%)p1.00(100.00%) 0.000079239 - 1.901129360
44 RY*(3)H4 s(0.00%)p1.00(100.00%) 0.000079239 - 1.901129360
45 RY*(4)H4 s(90.73%)p0.10(9.27%) 0.000029261 - 2.318055741
46 RY*(5)H4 s(11.97%)p7.35(88.03%) 0.000000000 - 2.858874593
47 RY*(1)H5 s(97.33%)p0.03(2.67%) 0.000575773 - 0.689090117
48 RY*(2)H5 s(0.00%)p1.00(100.00%) 0.000079239 - 1.901129360
49 RY*(3)H5 s(0.00%)p1.00(100.00%) 0.000079239 - 1.901129360
50 RY*(4)H5 s(90.73%)p0.10(9.27%) 0.000029261 - 2.318055741
51 RY*(5)H5 s(11.97%)p7.35(88.03%) 0.000000000 - 2.858874593

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)B1-H2 1, 2 1.999062323 - -0.135183832
2 BD(1)B1-H3 3, 4 1.999062323 - -0.135183832
3 BD(1)B1-H4 5, 6 1.999062324 - -0.135183832
4 BD(1)B1-H5 7, 8 1.999062324 - -0.135183832
5 CR(1)B1 9 1.999558786 - -6.350818122
6 RY*(1)B1 10 0.000000000 - 0.739993456
7 RY*(2)B1 11 0.000000000 - 0.297506359
8 RY*(3)B1 12 -0.000000000 - 14.438661724
9 RY*(4)B1 13 -0.000000000 - 0.887294563
10 RY*(5)B1 14 -0.000000000 - 0.619397704
11 RY*(6)B1 15 -0.000000000 - 1.585964347
12 RY*(7)B1 16 -0.000000000 - 0.887294563
13 RY*(8)B1 17 -0.000000000 - 0.619397704
14 RY*(9)B1 18 -0.000000000 - 1.585964347
15 RY*(10)B1 19 -0.000000000 - 0.887294563
16 RY*(11)B1 20 0.000000000 - 0.619397704
17 RY*(12)B1 21 -0.000000000 - 1.585964347
18 RY*(13)B1 22 -0.000000000 - 2.792191527
19 RY*(14)B1 23 -0.000000000 - 1.083668624
20 RY*(15)B1 24 -0.000000000 - 2.792191527
21 RY*(16)B1 25 -0.000000000 - 1.083668624
22 RY*(17)B1 26 -0.000000000 - 2.792191527
23 RY*(18)B1 27 -0.000000000 - 1.083668624
24 RY*(19)B1 28 -0.000000000 - 2.404595173
25 RY*(20)B1 29 -0.000000000 - 0.803827965
26 RY*(21)B1 30 0.000000000 - 2.404595173
27 RY*(22)B1 31 -0.000000000 - 0.803827965
28 RY*(1)H2 32 0.000575773 - 0.689090117
29 RY*(2)H2 33 0.000079239 - 1.901129360
30 RY*(3)H2 34 0.000079239 - 1.901129360
31 RY*(4)H2 35 0.000029261 - 2.318055741
32 RY*(5)H2 36 -0.000000000 - 2.858874593
33 RY*(1)H3 37 0.000575773 - 0.689090117
34 RY*(2)H3 38 0.000079239 - 1.901129360
35 RY*(3)H3 39 0.000079239 - 1.901129360
36 RY*(4)H3 40 0.000029261 - 2.318055741
37 RY*(5)H3 41 0.000000000 - 2.858874593
38 RY*(1)H4 42 0.000575773 - 0.689090117
39 RY*(2)H4 43 0.000079239 - 1.901129360
40 RY*(3)H4 44 0.000079239 - 1.901129360
41 RY*(4)H4 45 0.000029261 - 2.318055741
42 RY*(5)H4 46 -0.000000000 - 2.858874593
43 RY*(1)H5 47 0.000575773 - 0.689090117
44 RY*(2)H5 48 0.000079239 - 1.901129360
45 RY*(3)H5 49 0.000079239 - 1.901129360
46 RY*(4)H5 50 0.000029261 - 2.318055741
47 RY*(5)H5 51 0.000000000 - 2.858874593
48 BD*(1)B1-H2 0.000284467 - 0.586360838
49 BD*(1)B1-H3 0.000284467 - 0.586360838
50 BD*(1)B1-H4 0.000284467 - 0.586360838
51 BD*(1)B1-H5 0.000284467 - 0.586360838

Quote

THE DOUGHNUT CREED AS YOU RAMBLE ON THROUGH LIFE, BROTHER WHATEVER BE YOUR GOAL KEEP YOUR EYE UPON THE DOUGHNUT AND NOT UPON THE HOLE.