WebMO Job Summary
509694: H3B mono-borane, Natural Bond Orbitals 6.0/NRT - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry
BH
3
Symmetry
D3H
Basis
6-31G(d)
RB3LYP Energy
-26.6130000917 Hartree
Dipole Moment
0.0000 Debye
Server
batch (522734)
CPU time
23.8 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
234.5547219
7.82390335850
b
234.5547219
7.82390335850
c
117.2773609
3.91195167758
Molecular Orbitals
Display Range
-
/ 21
Orbital
Symmetry
Occupancy
Energy
Actions
1
A1'
2
-6.77155 Hartree
2
A1'
2
-0.51283 Hartree
3
E'
2
-0.35140 Hartree
4
E'
2
-0.35140 Hartree
5
A2"
0
-0.06549 Hartree
6
A1'
0
0.16773 Hartree
7
E'
0
0.18012 Hartree
8
E'
0
0.18012 Hartree
9
E'
0
0.38398 Hartree
10
E'
0
0.38398 Hartree
11
A2"
0
0.44453 Hartree
12
A1'
0
0.47362 Hartree
13
E'
0
0.91647 Hartree
14
E'
0
0.91647 Hartree
15
A1'
0
0.92038 Hartree
16
E"
0
1.25305 Hartree
17
E"
0
1.25305 Hartree
18
A1'
0
1.58727 Hartree
19
E'
0
1.74982 Hartree
20
E'
0
1.74982 Hartree
21
A1'
0
3.39571 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density
Natural Population Analysis
Atom
Symbol
Charge
1
B
0.29501
2
H
-0.09834
3
H
-0.09834
4
H
-0.09834
Natural Atomic Orbitals
Display Range
-
/ 21
Orbital
Description
Occupancy
Energy
Actions
1
B1 Cor(1s)
1.999994827
-6.771525335 Hartree
2
B1 Val(2s)
0.988768442
-0.068191210 Hartree
3
B1 Ryd(3s)
0.000001305
1.205468924 Hartree
4
B1 Ryd(4s)
0.000000000
2.721773486 Hartree
5
B1 Val(2p)
0.855609525
0.104107978 Hartree
6
B1 Ryd(3p)
0.000000000
0.376514696 Hartree
7
B1 Val(2p)
0.855609525
0.104107978 Hartree
8
B1 Ryd(3p)
0.000000000
0.376514696 Hartree
9
B1 Val(2p)
0.000000000
-0.036997534 Hartree
10
B1 Ryd(3p)
0.000000000
0.416037846 Hartree
11
B1 Ryd(3d)
0.001922565
1.638124327 Hartree
12
B1 Ryd(3d)
0.000000000
1.253047182 Hartree
13
B1 Ryd(3d)
0.000000000
1.253047182 Hartree
14
B1 Ryd(3d)
0.001922565
1.638124327 Hartree
15
B1 Ryd(3d)
0.001157137
1.533434077 Hartree
16
H2 Val(1s)
1.098334928
-0.025303999 Hartree
17
H2 Ryd(2s)
0.000003108
0.745249798 Hartree
18
H3 Val(1s)
1.098334928
-0.025303999 Hartree
19
H3 Ryd(2s)
0.000003108
0.745249798 Hartree
20
H4 Val(1s)
1.098334928
-0.025303999 Hartree
21
H4 Ryd(2s)
0.000003108
0.745249798 Hartree
Natural Hybrid Orbitals
Display Range
-
/ 21
Orbital
Description
Occupancy
Energy
Actions
1
CR(1)B1 s(100.00%)
1.999994827
-6.771525335 Hartree
2
BD(1)B1(H2) 1s(33.29%)p2.00(66.52%)d0.01(0.19%)
0.901663127
0.055186160 Hartree
3
BD(1)H2(B1) 2s(100.00%)
1.098334922
-0.025339490 Hartree
4
BD(1)B1(H3) 1s(33.29%)p2.00(66.52%)d0.01(0.19%)
0.901663127
0.055186160 Hartree
5
BD(1)H3(B1) 3s(100.00%)
1.098334922
-0.025339490 Hartree
6
BD(1)B1(H4) 1s(33.29%)p2.00(66.52%)d0.01(0.19%)
0.901663127
0.055186160 Hartree
7
BD(1)H4(B1) 4s(100.00%)
1.098334922
-0.025339490 Hartree
8
RY(1)B1 s(77.59%)p0.00(0.00%)d0.29(22.41%)
0.000000000
-0.036997534 Hartree
9
RY(2)B1 s(100.00%)
0.000001683
1.246265163 Hartree
10
RY(3)B1 s(0.00%)p1.00(100.00%)
0.000000000
2.721773486 Hartree
11
RY(4)B1 s(0.00%)p1.00(100.00%)
0.000000000
0.376514696 Hartree
12
RY(5)B1 s(0.00%)p1.00(100.00%)
0.000000000
0.376514696 Hartree
13
RY(6)B1 s(0.00%)p1.00(0.22%)d99.99(99.78%)
0.000000000
0.416037846 Hartree
14
RY(7)B1 s(0.00%)p0.00(0.00%)d1.00(100.00%)
0.000000000
1.627304698 Hartree
15
RY(8)B1 s(0.00%)p0.00(0.00%)d1.00(100.00%)
0.000000000
1.253047182 Hartree
16
RY(9)B1 s(0.00%)p1.00(0.22%)d99.99(99.78%)
0.000000000
1.253047182 Hartree
17
RY(10)B1 s(22.53%)p0.00(0.00%)d3.44(77.47%)
0.000000000
1.627304698 Hartree
18
RY(1)H2 s(100.00%)
0.000000000
1.488743362 Hartree
19
RY(1)H3 s(100.00%)
0.000003115
0.745285289 Hartree
20
RY(1)H4 s(100.00%)
0.000003115
0.745285289 Hartree
21
0.000003115
0.745285289 Hartree
Natural Bond Orbitals
Display Range
-
/ 21
Orbital
Description
NHOs
Occupancy
Energy
Actions
1
CR(1)B1
1
1.999994827
-6.771525335 Hartree
2
BD(1)B1-H2
2
,
3
1.998037091
-0.404343674 Hartree
3
BD(1)B1-H3
4
,
5
1.998037091
-0.404343674 Hartree
4
BD(1)B1-H4
6
,
7
1.998037091
-0.404343674 Hartree
5
LV(1)B1
6
,
7
0.000000000
-0.036997534 Hartree
6
BD*(1)B1-H2
0.001960958
0.434190344 Hartree
7
BD*(1)B1-H3
0.001960958
0.434190344 Hartree
8
BD*(1)B1-H4
0.001960958
0.434190344 Hartree
9
RY(1)B1
8
0.000001683
1.246265163 Hartree
10
RY(2)B1
9
0.000000000
2.721773486 Hartree
11
RY(3)B1
10
0.000000000
0.376514696 Hartree
12
RY(4)B1
11
0.000000000
0.376514696 Hartree
13
RY(5)B1
12
0.000000000
0.416037846 Hartree
14
RY(6)B1
13
0.000000000
1.627304698 Hartree
15
RY(7)B1
14
0.000000000
1.253047182 Hartree
16
RY(8)B1
15
0.000000000
1.253047182 Hartree
17
RY(9)B1
16
0.000000000
1.627304698 Hartree
18
RY(10)B1
17
0.000000000
1.488743362 Hartree
19
RY(1)H2
18
0.000003115
0.745285289 Hartree
20
RY(1)H3
19
0.000003115
0.745285289 Hartree
21
RY(1)H4
20
0.000003115
0.745285289 Hartree
Quote
FRICTION IS A DRAG, AND ENTROPY AIN'T WHAT IT USED TO BE.