WebMO Job Summary
24268: CH4 methane, 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,NBO6Read) Geom=Connectivity
Stoichiometry
CH
4
Symmetry
TD
Basis
6-31G(d)
RB3LYP Energy
-40.5183891422 Hartree
Dipole Moment
0.0000 Debye
Server
batch (24400)
CPU time
13.5 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
157.3013332
5.24700768823
b
157.3013332
5.24700768823
c
157.3013332
5.24700768823
Partial Charges
Atom
Symbol
Charge
1
C
-0.628203
2
H
0.157051
3
H
0.157051
4
H
0.157051
5
H
0.157051
Molecular Orbitals
Display Range
-
/ 23
Orbital
Symmetry
Occupancy
Energy
Actions
1
A1
2
-10.16699 Hartree
2
A1
2
-0.69027 Hartree
3
T2
2
-0.38905 Hartree
4
T2
2
-0.38905 Hartree
5
T2
2
-0.38905 Hartree
6
A1
0
0.11789 Hartree
7
T2
0
0.17651 Hartree
8
T2
0
0.17651 Hartree
9
T2
0
0.17651 Hartree
10
T2
0
0.53328 Hartree
11
T2
0
0.53328 Hartree
12
T2
0
0.53328 Hartree
13
T2
0
0.89765 Hartree
14
T2
0
0.89765 Hartree
15
T2
0
0.89765 Hartree
16
A1
0
0.94732 Hartree
17
A1
0
1.09981 Hartree
18
E
0
1.65654 Hartree
19
E
0
1.65654 Hartree
20
T2
0
2.24348 Hartree
21
T2
0
2.24348 Hartree
22
T2
0
2.24348 Hartree
23
A1
0
4.17910 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density
Natural Population Analysis
Atom
Symbol
Charge
1
C
-0.91599
2
H
0.22900
3
H
0.22900
4
H
0.22900
5
H
0.22900
Natural Atomic Orbitals
Display Range
-
/ 23
Orbital
Description
Occupancy
Energy
Actions
1
C1 Cor(1s)
1.999997202
-10.166966028 Hartree
2
C1 Val(2s)
1.180982553
-0.206244148 Hartree
3
C1 Ryd(4s)
0.000000000
2.297267717 Hartree
4
C1 Ryd(3s)
0.000000000
2.975470688 Hartree
5
C1 Val(2p)
1.243550699
-0.076737995 Hartree
6
C1 Ryd(3p)
0.000000000
0.564943892 Hartree
7
C1 Val(2p)
1.243550699
-0.076737995 Hartree
8
C1 Ryd(3p)
0.000000000
0.564943892 Hartree
9
C1 Val(2p)
1.243550699
-0.076737995 Hartree
10
C1 Ryd(3p)
0.000000000
0.564943892 Hartree
11
C1 Ryd(3d)
0.001453491
2.167986483 Hartree
12
C1 Ryd(3d)
0.001453491
2.167986483 Hartree
13
C1 Ryd(3d)
0.001453491
2.167986483 Hartree
14
C1 Ryd(3d)
0.000000000
1.656535517 Hartree
15
C1 Ryd(3d)
0.000000000
1.656535517 Hartree
16
H2 Val(1s)
0.770679463
0.103678644 Hartree
17
H2 Ryd(2s)
0.000322455
0.647414770 Hartree
18
H3 Val(1s)
0.770679463
0.103678644 Hartree
19
H3 Ryd(2s)
0.000322455
0.647414770 Hartree
20
H4 Val(1s)
0.770679463
0.103678644 Hartree
21
H4 Ryd(2s)
0.000322455
0.647414770 Hartree
22
H5 Val(1s)
0.770679463
0.103678644 Hartree
23
H5 Ryd(2s)
0.000322455
0.647414770 Hartree
Natural Hybrid Orbitals
Display Range
-
/ 23
Orbital
Description
Occupancy
Energy
Actions
1
CR(1)C1 s(100.00%)
1.999997202
-10.166966028 Hartree
2
BD(1)C1(H2) 1s(25.00%)p3.00(74.91%)d0.00(0.09%)
1.228998781
-0.104725887 Hartree
3
BD(1)H2(C1) 2s(100.00%)
0.770679063
0.103259614 Hartree
4
BD(1)C1(H3) 1s(25.00%)p3.00(74.91%)d0.00(0.09%)
1.228998781
-0.104725887 Hartree
5
BD(1)H3(C1) 3s(100.00%)
0.770679063
0.103259614 Hartree
6
BD(1)C1(H4) 1s(25.00%)p3.00(74.91%)d0.00(0.09%)
1.228998781
-0.104725887 Hartree
7
BD(1)H4(C1) 4s(100.00%)
0.770679063
0.103259614 Hartree
8
BD(1)C1(H5) 1s(25.00%)p3.00(74.91%)d0.00(0.09%)
1.228998781
-0.104725887 Hartree
9
BD(1)H5(C1) 5s(100.00%)
0.770679063
0.103259614 Hartree
10
RY(1)C1 s(100.00%)
0.000000000
2.297267717 Hartree
11
RY(2)C1 s(100.00%)
0.000000000
2.975470688 Hartree
12
RY(3)C1 s(0.00%)p1.00(100.00%)
0.000000000
0.564943892 Hartree
13
RY(4)C1 s(0.00%)p1.00(100.00%)
0.000000000
0.564943892 Hartree
14
RY(5)C1 s(0.00%)p1.00(100.00%)
0.000000000
0.564943892 Hartree
15
RY(6)C1 s(0.00%)p1.00(0.12%)d99.99(99.88%)
0.000000000
2.162134954 Hartree
16
RY(7)C1 s(0.00%)p1.00(0.12%)d99.99(99.88%)
0.000000000
2.162134954 Hartree
17
RY(8)C1 s(0.00%)p1.00(0.12%)d99.99(99.88%)
0.000000000
2.162134954 Hartree
18
RY(9)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)
0.000000000
1.656535517 Hartree
19
RY(10)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)
0.000000000
1.656535517 Hartree
20
RY(1)H2 s(100.00%)
0.000322856
0.647833801 Hartree
21
RY(1)H3 s(100.00%)
0.000322856
0.647833801 Hartree
22
RY(1)H4 s(100.00%)
0.000322856
0.647833801 Hartree
23
RY(1)H5 s(100.00%)
0.000322856
0.647833801 Hartree
Natural Bond Orbitals
Display Range
-
/ 23
Orbital
Description
NHOs
Occupancy
Energy
Actions
1
CR(1)C1
73
1.999997202
-10.166966028 Hartree
2
BD(1)C1-H2
74
,
75
1.999281827
-0.463800861 Hartree
3
BD(1)C1-H3
76
,
77
1.999281827
-0.463800861 Hartree
4
BD(1)C1-H4
78
,
79
1.999281827
-0.463800861 Hartree
5
BD(1)C1-H5
80
,
81
1.999281827
-0.463800861 Hartree
6
BD*(1)C1-H2
0.000396016
0.462334588 Hartree
7
BD*(1)C1-H3
0.000396016
0.462334588 Hartree
8
BD*(1)C1-H4
0.000396016
0.462334588 Hartree
9
BD*(1)C1-H5
0.000396016
0.462334588 Hartree
10
RY(1)C1
82
0.000000000
2.297267717 Hartree
11
RY(2)C1
83
0.000000000
2.975470688 Hartree
12
RY(3)C1
84
0.000000000
0.564943892 Hartree
13
RY(4)C1
85
0.000000000
0.564943892 Hartree
14
RY(5)C1
86
0.000000000
0.564943892 Hartree
15
RY(6)C1
87
0.000000000
2.162134954 Hartree
16
RY(7)C1
88
0.000000000
2.162134954 Hartree
17
RY(8)C1
89
0.000000000
2.162134954 Hartree
18
RY(9)C1
90
0.000000000
1.656535517 Hartree
19
RY(10)C1
91
0.000000000
1.656535517 Hartree
20
RY(1)H2
92
0.000322856
0.647833801 Hartree
21
RY(1)H3
93
0.000322856
0.647833801 Hartree
22
RY(1)H4
94
0.000322856
0.647833801 Hartree
23
RY(1)H5
95
0.000322856
0.647833801 Hartree
Quote
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