WebMO Job Summary
265153: BH4(-1), Natural Bond Orbitals - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry
BH
4
(1-)
Symmetry
TD
Basis
6-31G(d)
RHF Energy
-26.9650592247 Hartree
MP2 Energy
-27.066762316343 Hartree
Dipole Moment
0.0000 Debye
Server
batch (273022)
CPU time
1.4 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
122.7680416
4.09510107156
b
122.7680416
4.09510107156
c
122.7680416
4.09510107156
Partial Charges
Atom
Symbol
Charge
1
B
-0.034175
2
H
-0.241456
3
H
-0.241456
4
H
-0.241456
5
H
-0.241456
Molecular Orbitals
Display Range
-
/ 23
Orbital
Symmetry
Occupancy
Energy
Actions
1
A1
2
-7.26966 Hartree
2
A1
2
-0.43122 Hartree
3
T2
2
-0.17229 Hartree
4
T2
2
-0.17229 Hartree
5
T2
2
-0.17229 Hartree
6
T2
0
0.55058 Hartree
7
T2
0
0.55058 Hartree
8
T2
0
0.55058 Hartree
9
A1
0
0.58357 Hartree
10
T2
0
0.86898 Hartree
11
T2
0
0.86898 Hartree
12
T2
0
0.86898 Hartree
13
A1
0
1.14665 Hartree
14
T2
0
1.41214 Hartree
15
T2
0
1.41214 Hartree
16
T2
0
1.41214 Hartree
17
A1
0
1.52051 Hartree
18
E
0
1.81162 Hartree
19
E
0
1.81162 Hartree
20
T2
0
2.37962 Hartree
21
T2
0
2.37962 Hartree
22
T2
0
2.37962 Hartree
23
A1
0
4.15364 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density
Natural Population Analysis
Atom
Symbol
Charge
1
B
-0.47444
2
H
-0.13139
3
H
-0.13139
4
H
-0.13139
5
H
-0.13139
Natural Atomic Orbitals
Display Range
-
/ 23
Orbital
Description
Occupancy
Energy
Actions
1
B1 Cor(1S)
1.999747215
-7.172515296 Hartree
2
B1 Val(2S)
0.849896146
0.320772182 Hartree
3
B1 Ryd(3S)
0.000000000
1.160494536 Hartree
4
B1 Ryd(4S)
0.000000000
4.138573848 Hartree
5
B1 Val(2p)
0.872810254
0.384534726 Hartree
6
B1 Ryd(3p)
0.000000000
0.848034146 Hartree
7
B1 Val(2p)
0.872810254
0.384534726 Hartree
8
B1 Ryd(3p)
0.000000000
0.848034146 Hartree
9
B1 Val(2p)
0.872810254
0.384534726 Hartree
10
B1 Ryd(3p)
0.000000000
0.848034146 Hartree
11
B1 Ryd(3d)
0.002122397
2.264925989 Hartree
12
B1 Ryd(3d)
0.002122397
2.264925989 Hartree
13
B1 Ryd(3d)
0.002122397
2.264925989 Hartree
14
B1 Ryd(3d)
0.000000000
1.811615082 Hartree
15
B1 Ryd(3d)
0.000000000
1.811615082 Hartree
16
H2 Val(1S)
1.131230246
0.225940056 Hartree
17
H2 Ryd(2S)
0.000159425
1.244254416 Hartree
18
H3 Val(1S)
1.131230246
0.225940056 Hartree
19
H3 Ryd(2S)
0.000159425
1.244254416 Hartree
20
H4 Val(1S)
1.131230246
0.225940056 Hartree
21
H4 Ryd(2S)
0.000159425
1.244254416 Hartree
22
H5 Val(1S)
1.131230246
0.225940056 Hartree
23
H5 Ryd(2S)
0.000159425
1.244254416 Hartree
Natural Hybrid Orbitals
Display Range
-
/ 23
Orbital
Description
Occupancy
Energy
Actions
1
BD(1)B1(H2) 1s(25.00%)p2.99(74.82%)d0.01(0.18%)
0.868673528
0.375902368 Hartree
2
BD(1)H2(B1) 2s(100.00%)
1.131230237
0.225893379 Hartree
3
BD(1)B1(H3) 1s(25.00%)p2.99(74.82%)d0.01(0.18%)
0.868673528
0.375902368 Hartree
4
BD(1)H3(B1) 3s(100.00%)
1.131230237
0.225893379 Hartree
5
BD(1)B1(H4) 1s(25.00%)p2.99(74.82%)d0.01(0.18%)
0.868673528
0.375902368 Hartree
6
BD(1)H4(B1) 4s(100.00%)
1.131230237
0.225893379 Hartree
7
BD(1)B1(H5) 1s(25.00%)p2.99(74.82%)d0.01(0.18%)
0.868673528
0.375902368 Hartree
8
BD(1)H5(B1) 5s(100.00%)
1.131230237
0.225893379 Hartree
9
CR(1)B1 s(100.00%)
1.999747203
-7.172406466 Hartree
10
RY*(1)B1 s(100.00%)
0.000000000
1.160494536 Hartree
11
RY*(2)B1 s(100.00%)
0.000000000
4.138573848 Hartree
12
RY*(3)B1 s(0.00%)p1.00(100.00%)
0.000000000
0.848034146 Hartree
13
RY*(4)B1 s(0.00%)p1.00(100.00%)
0.000000000
0.848034146 Hartree
14
RY*(5)B1 s(0.00%)p1.00(100.00%)
0.000000000
0.848034146 Hartree
15
RY*(6)B1 s(0.00%)p1.00(0.24%)d99.99(99.76%)
0.000000000
2.255145341 Hartree
16
RY*(7)B1 s(0.00%)p1.00(0.24%)d99.99(99.76%)
0.000000000
2.255145341 Hartree
17
RY*(8)B1 s(0.00%)p1.00(0.24%)d99.99(99.76%)
0.000000000
2.255145341 Hartree
18
RY*(9)B1 s(0.00%)p0.00(0.00%)d1.00(100.00%)
0.000000000
1.811615082 Hartree
19
RY*(10)B1 s(0.00%)p0.00(0.00%)d1.00(100.00%)
0.000000000
1.811615082 Hartree
20
RY*(1)H2 s(100.00%)
0.000159434
1.244301093 Hartree
21
RY*(1)H3 s(100.00%)
0.000159434
1.244301093 Hartree
22
RY*(1)H4 s(100.00%)
0.000159434
1.244301093 Hartree
23
RY*(1)H5 s(100.00%)
0.000159434
1.244301093 Hartree
Natural Bond Orbitals
Display Range
-
/ 23
Orbital
Description
NHOs
Occupancy
Energy
Actions
1
BD(1)B1-H2
1
,
2
1.999844394
-0.260973234 Hartree
2
BD(1)B1-H3
3
,
4
1.999844394
-0.260973234 Hartree
3
BD(1)B1-H4
5
,
6
1.999844395
-0.260973234 Hartree
4
BD(1)B1-H5
7
,
8
1.999844395
-0.260973234 Hartree
5
CR(1)B1
9
1.999747203
-7.172406466 Hartree
6
RY*(1)B1
10
0.000000000
1.160494536 Hartree
7
RY*(2)B1
11
0.000000000
4.138573848 Hartree
8
RY*(3)B1
12
0.000000000
0.848034146 Hartree
9
RY*(4)B1
13
0.000000000
0.848034146 Hartree
10
RY*(5)B1
14
0.000000000
0.848034146 Hartree
11
RY*(6)B1
15
0.000000000
2.255145341 Hartree
12
RY*(7)B1
16
0.000000000
2.255145341 Hartree
13
RY*(8)B1
17
0.000000000
2.255145341 Hartree
14
RY*(9)B1
18
0.000000000
1.811615082 Hartree
15
RY*(10)B1
19
0.000000000
1.811615082 Hartree
16
RY*(1)H2
20
0.000159434
1.244301093 Hartree
17
RY*(1)H3
21
0.000159434
1.244301093 Hartree
18
RY*(1)H4
22
0.000159434
1.244301093 Hartree
19
RY*(1)H5
23
0.000159434
1.244301093 Hartree
20
BD*(1)B1-H2
0.000059370
0.862768981 Hartree
21
BD*(1)B1-H3
0.000059370
0.862768981 Hartree
22
BD*(1)B1-H4
0.000059370
0.862768982 Hartree
23
BD*(1)B1-H5
0.000059370
0.862768982 Hartree
Quote
WHEN ALL ELSE FAILS, TRY THE BOSS'S SUGGESTION.