WebMO Job Summary
609283: Borohydride, Natural Bond Orbitals - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry
BH
4
(1-)
Symmetry
TD
Basis
6-31G(d)
RB3LYP Energy
-27.2456516342 Hartree
Dipole Moment
0.0000 Debye
Server
default (2753896)
CPU time
2.4 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
128.4301785
4.28396962875
b
128.4301785
4.28396962875
c
128.4301785
4.28396962875
Molecular Orbitals
Display Range
-
/ 23
Orbital
Symmetry
Occupancy
Energy
Actions
1
A1
2
-6.40656 Hartree
2
A1
2
-0.22862 Hartree
3
T2
2
-0.03138 Hartree
4
T2
2
-0.03138 Hartree
5
T2
2
-0.03138 Hartree
6
T2
0
0.42418 Hartree
7
T2
0
0.42418 Hartree
8
T2
0
0.42418 Hartree
9
A1
0
0.44732 Hartree
10
T2
0
0.67382 Hartree
11
T2
0
0.67382 Hartree
12
T2
0
0.67382 Hartree
13
A1
0
0.96343 Hartree
14
T2
0
1.17503 Hartree
15
T2
0
1.17503 Hartree
16
T2
0
1.17503 Hartree
17
A1
0
1.29032 Hartree
18
E
0
1.56866 Hartree
19
E
0
1.56866 Hartree
20
T2
0
2.12047 Hartree
21
T2
0
2.12047 Hartree
22
T2
0
2.12047 Hartree
23
A1
0
3.80070 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density
Natural Population Analysis
Atom
Symbol
Charge
1
B
-0.63494
2
H
-0.09127
3
H
-0.09127
4
H
-0.09127
5
H
-0.09127
Natural Atomic Orbitals
Display Range
-
/ 23
Orbital
Description
Occupancy
Energy
Actions
1
B1 Cor(1S)
1.999668897
-6.310696549 Hartree
2
B1 Val(2S)
0.851114479
0.304839453 Hartree
3
B1 Ryd(3S)
-0.000000000
0.995223848 Hartree
4
B1 Ryd(4S)
-0.000000000
3.776163766 Hartree
5
B1 Val(2p)
0.927014598
0.331065859 Hartree
6
B1 Ryd(3p)
0.000000000
0.667909037 Hartree
7
B1 Val(2p)
0.927014598
0.331065859 Hartree
8
B1 Ryd(3p)
0.000000000
0.667909037 Hartree
9
B1 Val(2p)
0.927014598
0.331065859 Hartree
10
B1 Ryd(3p)
-0.000000000
0.667909037 Hartree
11
B1 Ryd(3d)
0.001036032
2.024616741 Hartree
12
B1 Ryd(3d)
0.001036032
2.024616741 Hartree
13
B1 Ryd(3d)
0.001036032
2.024616741 Hartree
14
B1 Ryd(3d)
-0.000000000
1.568663867 Hartree
15
B1 Ryd(3d)
0.000000000
1.568663867 Hartree
16
H2 Val(1S)
1.091149350
0.251405615 Hartree
17
H2 Ryd(2S)
0.000116833
1.027755932 Hartree
18
H3 Val(1S)
1.091149350
0.251405615 Hartree
19
H3 Ryd(2S)
0.000116833
1.027755932 Hartree
20
H4 Val(1S)
1.091149350
0.251405615 Hartree
21
H4 Ryd(2S)
0.000116833
1.027755932 Hartree
22
H5 Val(1S)
1.091149350
0.251405615 Hartree
23
H5 Ryd(2S)
0.000116833
1.027755932 Hartree
Natural Hybrid Orbitals
Display Range
-
/ 23
Orbital
Description
Occupancy
Energy
Actions
1
BD(1)B1(H2) 1s(25.00%)p3.00(74.92%)d0.00(0.08%)
0.908816594
0.329266774 Hartree
2
BD(1)H2(B1) 2s(100.00%)
1.091149320
0.251326250 Hartree
3
BD(1)B1(H3) 1s(25.00%)p3.00(74.92%)d0.00(0.08%)
0.908816594
0.329266774 Hartree
4
BD(1)H3(B1) 3s(100.00%)
1.091149320
0.251326250 Hartree
5
BD(1)B1(H4) 1s(25.00%)p3.00(74.92%)d0.00(0.08%)
0.908816594
0.329266774 Hartree
6
BD(1)H4(B1) 4s(100.00%)
1.091149320
0.251326250 Hartree
7
BD(1)B1(H5) 1s(25.00%)p3.00(74.92%)d0.00(0.08%)
0.908816594
0.329266774 Hartree
8
BD(1)H5(B1) 5s(100.00%)
1.091149320
0.251326250 Hartree
9
CR(1)B1 s(100.00%)
1.999668892
-6.310627679 Hartree
10
RY*(1)B1 s(100.00%)
-0.000000000
0.995223848 Hartree
11
RY*(2)B1 s(100.00%)
-0.000000000
3.776163766 Hartree
12
RY*(3)B1 s(0.00%)p1.00(100.00%)
0.000000000
0.667909037 Hartree
13
RY*(4)B1 s(0.00%)p1.00(100.00%)
0.000000000
0.667909037 Hartree
14
RY*(5)B1 s(0.00%)p1.00(100.00%)
0.000000000
0.667909037 Hartree
15
RY*(6)B1 s(0.00%)p1.00(0.11%)d99.99(99.89%)
-0.000000000
2.018250428 Hartree
16
RY*(7)B1 s(0.00%)p1.00(0.11%)d99.99(99.89%)
0.000000000
2.018250428 Hartree
17
RY*(8)B1 s(0.00%)p1.00(0.11%)d99.99(99.89%)
-0.000000000
2.018250428 Hartree
18
RY*(9)B1 s(0.00%)p0.00(0.00%)d1.00(100.00%)
-0.000000000
1.568663867 Hartree
19
RY*(10)B1 s(0.00%)p0.00(0.00%)d1.00(100.00%)
-0.000000000
1.568663867 Hartree
20
RY*(1)H2 s(100.00%)
0.000116864
1.027835296 Hartree
21
RY*(1)H3 s(100.00%)
0.000116864
1.027835296 Hartree
22
RY*(1)H4 s(100.00%)
0.000116864
1.027835296 Hartree
23
RY*(1)H5 s(100.00%)
0.000116864
1.027835296 Hartree
Natural Bond Orbitals
Display Range
-
/ 23
Orbital
Description
NHOs
Occupancy
Energy
Actions
1
BD(1)B1-H2
3927
,
3928
1.999404572
-0.104053149 Hartree
2
BD(1)B1-H3
3929
,
3930
1.999404572
-0.104053149 Hartree
3
BD(1)B1-H4
3931
,
3932
1.999404573
-0.104053149 Hartree
4
BD(1)B1-H5
3933
,
3934
1.999404573
-0.104053149 Hartree
5
CR(1)B1
3935
1.999668892
-6.310627679 Hartree
6
RY*(1)B1
3936
-0.000000000
0.995223848 Hartree
7
RY*(2)B1
3937
-0.000000000
3.776163766 Hartree
8
RY*(3)B1
3938
0.000000000
0.667909037 Hartree
9
RY*(4)B1
3939
0.000000000
0.667909037 Hartree
10
RY*(5)B1
3940
0.000000000
0.667909037 Hartree
11
RY*(6)B1
3941
-0.000000000
2.018250428 Hartree
12
RY*(7)B1
3942
0.000000000
2.018250428 Hartree
13
RY*(8)B1
3943
-0.000000000
2.018250428 Hartree
14
RY*(9)B1
3944
-0.000000000
1.568663867 Hartree
15
RY*(10)B1
3945
-0.000000000
1.568663867 Hartree
16
RY*(1)H2
3946
0.000116864
1.027835296 Hartree
17
RY*(1)H3
3947
0.000116864
1.027835296 Hartree
18
RY*(1)H4
3948
0.000116864
1.027835296 Hartree
19
RY*(1)H5
3949
0.000116864
1.027835296 Hartree
20
BD*(1)B1-H2
0.000561341
0.684646174 Hartree
21
BD*(1)B1-H3
0.000561341
0.684646174 Hartree
22
BD*(1)B1-H4
0.000561341
0.684646174 Hartree
23
BD*(1)B1-H5
0.000561341
0.684646174 Hartree
Quote
UNDER MOST GREENE GRASSE LY MOST GREATE SNAKES. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828.