WebMO Job Summary
112136: CH4 methane, 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
CH
4
Symmetry
TD
Basis
6-31G(d)
RB3LYP Energy
-40.5183891422 Hartree
Dipole Moment
0.0000 Debye
Server
batch (114206)
CPU time
13.7 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
1.511604671 Hartree
4
C1 Ryd(3s)
0.000000000
3.761133734 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
1.511604671 Hartree
11
RY(2)C1 s(100.00%)
0.000000000
3.761133734 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
2441
1.999997202
-10.166966028 Hartree
2
BD(1)C1-H2
2442
,
2443
1.999281827
-0.463800861 Hartree
3
BD(1)C1-H3
2444
,
2445
1.999281827
-0.463800861 Hartree
4
BD(1)C1-H4
2446
,
2447
1.999281827
-0.463800861 Hartree
5
BD(1)C1-H5
2448
,
2449
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
2450
0.000000000
1.511604671 Hartree
11
RY(2)C1
2451
0.000000000
3.761133734 Hartree
12
RY(3)C1
2452
0.000000000
0.564943892 Hartree
13
RY(4)C1
2453
0.000000000
0.564943892 Hartree
14
RY(5)C1
2454
0.000000000
0.564943892 Hartree
15
RY(6)C1
2455
0.000000000
2.162134954 Hartree
16
RY(7)C1
2456
0.000000000
2.162134954 Hartree
17
RY(8)C1
2457
0.000000000
2.162134954 Hartree
18
RY(9)C1
2458
0.000000000
1.656535517 Hartree
19
RY(10)C1
2459
0.000000000
1.656535517 Hartree
20
RY(1)H2
2460
0.000322856
0.647833801 Hartree
21
RY(1)H3
2461
0.000322856
0.647833801 Hartree
22
RY(1)H4
2462
0.000322856
0.647833801 Hartree
23
RY(1)H5
2463
0.000322856
0.647833801 Hartree
Quote
A ROPE OVER THE TOP OF A FENCE HAS THE SAME LENGTH ON EACH SIDE. WEIGHS 1/3 POUND PER FOOT. ON ONE END HANGS A MONKEY HOLDING A BANANA, AND ON THE OTHER END A WEIGHT EQUAL TO THE WEIGHT OF THE MONKEY. THE BANANA WEIGHS TWO OUNCES PER INCH. THE ROPE IS AS LONG AS THE AGE OF THE MONKEY, AND THE WEIGHT OF THE MONKEY (IN OUNCES) IS AS MUCH AS THE AGE OF THE MONKEY'S MOTHER. THE COMBINED AGES OF MONKEY AND MOTHER ARE THIRTY YEARS. HALF THE WEIGHT OF THE MONKEY, PLUS THE WEIGHT OF THE BANANA, IS ONE FOURTH AS MUCH AS THE WEIGHT OF THE WEIGHT AND THE ROPE. THE MONKEY'S MOTHER IS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS 3 TIMES AS OLD AS ITS MOTHER WAS WHEN SHE WAS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS AS OLD AS ITS MOTHER WILL BE WHEN SHE IS 4 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS TWICE AS OLD AS ITS MOTHER WAS WHEN SHE WAS ONE THIRD AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS ONE FOURTH WAS OLD AS IT IS NOW. HOW LONG IS THE BANANA?