WebMO Job Summary

103859: H4B(-1), Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry BH4(1-)
Symmetry TD
Basis 6-31G(d)
RB3LYP Energy -27.2471165452 Hartree
Dipole Moment 0.0000 Debye
Server batch (105507)
CPU time 13.6 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 121.9029215 4.06624377122
b 121.9029215 4.06624377122
c 121.9029215 4.06624377122

Partial Charges

Atom Symbol Charge
1 B -0.202469  
2 H -0.199383  
3 H -0.199383  
4 H -0.199383  
5 H -0.199383  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 A1 2 - -6.42240 Ha
2 A1 2 - -0.22577 Ha
3 T2 2 - -0.03235 Ha
4 T2 2 - -0.03235 Ha
5 T2 2 - -0.03235 Ha
6 T2 0 - 0.41600 Ha
7 T2 0 - 0.41600 Ha
8 T2 0 - 0.41600 Ha
9 A1 0 - 0.43495 Ha
10 T2 0 - 0.67635 Ha
11 T2 0 - 0.67635 Ha
12 T2 0 - 0.67635 Ha
13 A1 0 - 0.96260 Ha
14 T2 0 - 1.15625 Ha
15 T2 0 - 1.15625 Ha
16 T2 0 - 1.15625 Ha
17 A1 0 - 1.24915 Ha
18 E 0 - 1.56897 Ha
19 E 0 - 1.56897 Ha
20 T2 0 - 2.07630 Ha
21 T2 0 - 2.07630 Ha
22 T2 0 - 2.07630 Ha
23 A1 0 - 3.78171 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 B -0.60605  
2 H -0.09849  
3 H -0.09849  
4 H -0.09849  
5 H -0.09849  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 B1 Cor(1s) 1.999992190 - -6.422358379 Hartree
2 B1 Val(2s) 0.872799711 - 0.306911191 Hartree
3 B1 Ryd(4s) 0.000000000 - 0.990944703 Hartree
4 B1 Ryd(3s) 0.000000000 - 3.772995806 Hartree
5 B1 Val(2p) 0.909715003 - 0.317959643 Hartree
6 B1 Ryd(3p) 0.000000000 - 0.670074106 Hartree
7 B1 Val(2p) 0.909715003 - 0.317959643 Hartree
8 B1 Ryd(3p) 0.000000000 - 0.670074106 Hartree
9 B1 Val(2p) 0.909715003 - 0.317959643 Hartree
10 B1 Ryd(3p) 0.000000000 - 0.670074106 Hartree
11 B1 Ryd(3d) 0.001371811 - 1.970833829 Hartree
12 B1 Ryd(3d) 0.001371811 - 1.970833829 Hartree
13 B1 Ryd(3d) 0.001371811 - 1.970833829 Hartree
14 B1 Ryd(3d) 0.000000000 - 1.568971674 Hartree
15 B1 Ryd(3d) 0.000000000 - 1.568971674 Hartree
16 H2 Val(1s) 1.098419145 - 0.246150373 Hartree
17 H2 Ryd(2s) 0.000067769 - 1.037043757 Hartree
18 H3 Val(1s) 1.098419145 - 0.246150373 Hartree
19 H3 Ryd(2s) 0.000067769 - 1.037043757 Hartree
20 H4 Val(1s) 1.098419145 - 0.246150373 Hartree
21 H4 Ryd(2s) 0.000067769 - 1.037043757 Hartree
22 H5 Val(1s) 1.098419145 - 0.246150373 Hartree
23 H5 Ryd(2s) 0.000067769 - 1.037043757 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 CR(1)B1 s(100.00%) 1.999992190 - -6.422358379 Hartree
2 BD(1)B1(H2) 1s(25.00%)p3.00(74.89%)d0.00(0.11%) 0.901515039 - 0.319965942 Hartree
3 BD(1)H2(B1) 2s(100.00%) 1.098419130 - 0.246098047 Hartree
4 BD(1)B1(H3) 1s(25.00%)p3.00(74.89%)d0.00(0.11%) 0.901515039 - 0.319965942 Hartree
5 BD(1)H3(B1) 3s(100.00%) 1.098419130 - 0.246098047 Hartree
6 BD(1)B1(H4) 1s(25.00%)p3.00(74.89%)d0.00(0.11%) 0.901515039 - 0.319965942 Hartree
7 BD(1)H4(B1) 4s(100.00%) 1.098419130 - 0.246098047 Hartree
8 BD(1)B1(H5) 1s(25.00%)p3.00(74.89%)d0.00(0.11%) 0.901515039 - 0.319965942 Hartree
9 BD(1)H5(B1) 5s(100.00%) 1.098419130 - 0.246098047 Hartree
10 RY(1)B1 s(100.00%) 0.000000000 - 1.855112809 Hartree
11 RY(2)B1 s(100.00%) 0.000000000 - 2.908827700 Hartree
12 RY(3)B1 s(0.00%)p1.00(100.00%) 0.000000000 - 0.670074106 Hartree
13 RY(4)B1 s(0.00%)p1.00(100.00%) 0.000000000 - 0.670074106 Hartree
14 RY(5)B1 s(0.00%)p1.00(100.00%) 0.000000000 - 0.670074106 Hartree
15 RY(6)B1 s(0.00%)p1.00(0.15%)d99.99(99.85%) 0.000000000 - 1.964475946 Hartree
16 RY(7)B1 s(0.00%)p1.00(0.15%)d99.99(99.85%) 0.000000000 - 1.964475946 Hartree
17 RY(8)B1 s(0.00%)p1.00(0.15%)d99.99(99.85%) 0.000000000 - 1.964475946 Hartree
18 RY(9)B1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 1.568971674 Hartree
19 RY(10)B1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 1.568971674 Hartree
20 RY(1)H2 s(100.00%) 0.000067784 - 1.037096083 Hartree
21 RY(1)H3 s(100.00%) 0.000067784 - 1.037096083 Hartree
22 RY(1)H4 s(100.00%) 0.000067784 - 1.037096083 Hartree
23 RY(1)H5 s(100.00%) 0.000067784 - 1.037096083 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 CR(1)B1 1 1.999992190 - -6.422358379 Hartree
2 BD(1)B1-H2 2, 3 1.999795679 - -0.080578264 Hartree
3 BD(1)B1-H3 4, 5 1.999795679 - -0.080578264 Hartree
4 BD(1)B1-H4 6, 7 1.999795679 - -0.080578264 Hartree
5 BD(1)B1-H5 8, 9 1.999795679 - -0.080578264 Hartree
6 BD*(1)B1-H2 0.000138490 - 0.646642253 Hartree
7 BD*(1)B1-H3 0.000138490 - 0.646642253 Hartree
8 BD*(1)B1-H4 0.000138490 - 0.646642253 Hartree
9 BD*(1)B1-H5 0.000138490 - 0.646642253 Hartree
10 RY(1)B1 10 0.000000000 - 1.855112809 Hartree
11 RY(2)B1 11 0.000000000 - 2.908827700 Hartree
12 RY(3)B1 12 0.000000000 - 0.670074106 Hartree
13 RY(4)B1 13 0.000000000 - 0.670074106 Hartree
14 RY(5)B1 14 0.000000000 - 0.670074106 Hartree
15 RY(6)B1 15 0.000000000 - 1.964475946 Hartree
16 RY(7)B1 16 0.000000000 - 1.964475946 Hartree
17 RY(8)B1 17 0.000000000 - 1.964475946 Hartree
18 RY(9)B1 18 0.000000000 - 1.568971674 Hartree
19 RY(10)B1 19 0.000000000 - 1.568971674 Hartree
20 RY(1)H2 20 0.000067784 - 1.037096083 Hartree
21 RY(1)H3 21 0.000067784 - 1.037096083 Hartree
22 RY(1)H4 22 0.000067784 - 1.037096083 Hartree
23 RY(1)H5 23 0.000067784 - 1.037096083 Hartree

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