WebMO Job Summary

556854: CH2N2 diazomethane C2v in ether, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) SCRF=(PCM,Solvent=DiEthylEther) Geom=Connectivity
Stoichiometry CH2N2
Symmetry C2V
Basis 6-31G(d)
RB3LYP Energy -148.741291648 Hartree
Dipole Moment 2.0729 Debye
Server batch (569917)
CPU time 48.1 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 275.5520509 9.19142705385
b 11.2945781 0.37674657246
c 10.8498544 0.36191218660

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 A1 2 - -14.47964 Ha
2 A1 2 - -14.40407 Ha
3 A1 2 - -10.21943 Ha
4 A1 2 - -1.10164 Ha
5 A1 2 - -0.84457 Ha
6 A1 2 - -0.55499 Ha
7 B2 2 - -0.51549 Ha
8 B1 2 - -0.47422 Ha
9 A1 2 - -0.44512 Ha
10 B2 2 - -0.39266 Ha
11 B1 2 - -0.22014 Ha
12 B2 0 - -0.04647 Ha
13 B1 0 - 0.02782 Ha
14 A1 0 - 0.1217 Ha
15 B2 0 - 0.20358 Ha
16 A1 0 - 0.22735 Ha
17 A1 0 - 0.32208 Ha
18 A1 0 - 0.52165 Ha
19 B1 0 - 0.53654 Ha
20 B2 0 - 0.58296 Ha
21 A1 0 - 0.61782 Ha
22 B1 0 - 0.66903 Ha
23 A1 0 - 0.71483 Ha
24 B2 0 - 0.73499 Ha
25 B1 0 - 0.81752 Ha
26 B2 0 - 0.8448 Ha
27 A1 0 - 0.90795 Ha
28 A1 0 - 0.97386 Ha
29 B2 0 - 0.98362 Ha
30 A1 0 - 1.31577 Ha
31 B1 0 - 1.38878 Ha
32 A2 0 - 1.41308 Ha
33 A1 0 - 1.43126 Ha
34 A1 0 - 1.45726 Ha
35 B2 0 - 1.63686 Ha
36 A2 0 - 1.66054 Ha
37 A1 0 - 1.86455 Ha
38 A2 0 - 1.97281 Ha
39 B1 0 - 2.03423 Ha
40 A1 0 - 2.12657 Ha
41 B2 0 - 2.13599 Ha
42 A1 0 - 2.25449 Ha
43 A1 0 - 2.57736 Ha
44 B1 0 - 2.84331 Ha
45 B2 0 - 2.90012 Ha
46 A1 0 - 3.10647 Ha
47 A1 0 - 3.50766 Ha
48 A1 0 - 4.06361 Ha
49 A1 0 - 4.32781 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.46653  
2 N 0.01824  
3 N -0.05576  
4 H 0.25202  
5 H 0.25202  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 C1 Cor(1s) 1.999994166 - -10.219394159 Hartree
2 C1 Val(2s) 1.042359202 - -0.157723145 Hartree
3 C1 Ryd(3s) 0.000701129 - 1.367588759 Hartree
4 C1 Ryd(4s) 0.000007997 - 3.490927085 Hartree
5 C1 Val(2p) 1.311095091 - -0.145835518 Hartree
6 C1 Ryd(3p) 0.006117692 - 0.552858568 Hartree
7 C1 Val(2p) 1.227459430 - -0.067128807 Hartree
8 C1 Ryd(3p) 0.001349348 - 0.824084137 Hartree
9 C1 Val(2p) 0.869220898 - 0.003136473 Hartree
10 C1 Ryd(3p) 0.003533660 - 0.481875680 Hartree
11 C1 Ryd(3d) 0.000000000 - 1.660627745 Hartree
12 C1 Ryd(3d) 0.001349062 - 2.011806107 Hartree
13 C1 Ryd(3d) 0.000956440 - 2.246466195 Hartree
14 C1 Ryd(3d) 0.001201460 - 2.054232689 Hartree
15 C1 Ryd(3d) 0.001180135 - 2.380648644 Hartree
16 N2 Cor(1s) 1.999999657 - -14.479591719 Hartree
17 N2 Val(2s) 1.149700962 - -0.388229686 Hartree
18 N2 Ryd(3s) 0.005520637 - 1.061432450 Hartree
19 N2 Ryd(4s) 0.000238635 - 3.721083816 Hartree
20 N2 Val(2p) 1.289909836 - -0.270873076 Hartree
21 N2 Ryd(3p) 0.000412442 - 0.739229191 Hartree
22 N2 Val(2p) 1.231463279 - -0.274240393 Hartree
23 N2 Ryd(3p) 0.003673063 - 0.786802268 Hartree
24 N2 Val(2p) 1.280414222 - -0.208417502 Hartree
25 N2 Ryd(3p) 0.010891737 - 1.225278591 Hartree
26 N2 Ryd(3d) 0.000000000 - 1.659538661 Hartree
27 N2 Ryd(3d) 0.005588769 - 2.138235214 Hartree
28 N2 Ryd(3d) 0.001767254 - 2.159168029 Hartree
29 N2 Ryd(3d) 0.000013600 - 1.664949401 Hartree
30 N2 Ryd(3d) 0.002166968 - 3.153093173 Hartree
31 N3 Cor(1s) 1.999996193 - -14.403823091 Hartree
32 N3 Val(2s) 1.621822971 - -0.435116000 Hartree
33 N3 Ryd(3s) 0.006264225 - 1.368208025 Hartree
34 N3 Ryd(4s) 0.000000154 - 3.243794652 Hartree
35 N3 Val(2p) 1.375382751 - -0.200982898 Hartree
36 N3 Ryd(3p) 0.006178714 - 0.721412794 Hartree
37 N3 Val(2p) 0.810053985 - -0.179785012 Hartree
38 N3 Ryd(3p) 0.001188943 - 0.726237019 Hartree
39 N3 Val(2p) 1.221475049 - -0.093845329 Hartree
40 N3 Ryd(3p) 0.002048039 - 0.646628370 Hartree
41 N3 Ryd(3d) 0.000000000 - 1.726266118 Hartree
42 N3 Ryd(3d) 0.003965644 - 2.077016098 Hartree
43 N3 Ryd(3d) 0.003771614 - 2.098546321 Hartree
44 N3 Ryd(3d) 0.000015447 - 1.727042293 Hartree
45 N3 Ryd(3d) 0.003596657 - 2.565613176 Hartree
46 H4 Val(1s) 0.747638307 - 0.093353803 Hartree
47 H4 Ryd(2s) 0.000338114 - 0.591313274 Hartree
48 H5 Val(1s) 0.747638307 - 0.093353803 Hartree
49 H5 Ryd(2s) 0.000338114 - 0.591313274 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 CR(1)C1 s(100.00%) 1.999994166 - -10.219394159 Hartree
2 CR(1)N2 s(100.00%) 1.999999657 - -14.479591719 Hartree
3 CR(1)N3 s(100.00%) 1.999996193 - -14.403823091 Hartree
4 LP(1)C1 s(0.00%)p1.00(99.91%)d0.00(0.09%) 1.315045866 - -0.149027620 Hartree
5 LP(1)N3 s(67.92%)p0.47(32.04%)d0.00(0.04%) 1.976856556 - -0.488772859 Hartree
6 BD(1)C1(N2) 1s(29.13%)p2.43(70.72%)d0.01(0.15%) 0.704661559 - 0.076880523 Hartree
7 BD(1)N2(C1) 2s(54.13%)p0.85(45.79%)d0.00(0.08%) 1.307982542 - -0.356678861 Hartree
8 BD(1)C1(H4) 1s(35.41%)p1.82(64.52%)d0.00(0.07%) 1.220477754 - -0.129344927 Hartree
9 BD(1)H4(C1) 4s(100.00%) 0.747636473 - 0.094242399 Hartree
10 BD(1)C1(H5) 1s(35.41%)p1.82(64.52%)d0.00(0.07%) 1.220477754 - -0.129344927 Hartree
11 BD(1)H5(C1) 5s(100.00%) 0.747636473 - 0.094242399 Hartree
12 BD(1)N2(N3) 2s(45.85%)p1.18(54.04%)d0.00(0.11%) 1.130389882 - -0.236877156 Hartree
13 BD(1)N3(N2) 3s(32.46%)p2.07(67.22%)d0.01(0.32%) 0.876992470 - -0.007303523 Hartree
14 BD(2)N2(N3) 2s(0.00%)p1.00(99.80%)d0.00(0.20%) 1.287709187 - -0.265275730 Hartree
15 BD(2)N3(N2) 3s(0.00%)p1.00(99.65%)d0.00(0.35%) 1.377884795 - -0.197069733 Hartree
16 BD(3)N2(N3) 2s(0.00%)p1.00(99.89%)d0.00(0.11%) 1.232479807 - -0.273366736 Hartree
17 BD(3)N3(N2) 3s(0.00%)p1.00(99.52%)d0.00(0.48%) 0.814690406 - -0.169999072 Hartree
18 RY(1)C1 s(0.00%)p1.00(93.62%)d0.07(6.38%) 0.003515978 - 0.630175080 Hartree
19 RY(2)C1 s(0.00%)p1.00(68.07%)d0.47(31.93%) 0.001907428 - 1.393865946 Hartree
20 RY(3)C1 s(48.49%)p1.01(48.93%)d0.05(2.58%) 0.000406280 - 0.868465444 Hartree
21 RY(4)C1 s(49.26%)p0.78(38.28%)d0.25(12.46%) 0.000037920 - 2.076301979 Hartree
22 RY(5)C1 s(55.64%)p0.06(3.16%)d0.74(41.20%) 0.000000980 - 2.963485779 Hartree
23 RY(6)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 1.660627745 Hartree
24 RY(7)C1 s(0.00%)p1.00(6.46%)d14.48(93.54%) 0.000000000 - 1.937681697 Hartree
25 RY(8)C1 s(0.00%)p1.00(31.96%)d2.13(68.04%) 0.000000000 - 1.673933017 Hartree
26 RY(9)C1 s(24.21%)p0.16(3.81%)d2.97(71.98%) 0.000000002 - 1.996963970 Hartree
27 RY(10)C1 s(22.46%)p0.27(6.02%)d3.18(71.52%) 0.000000022 - 1.832900907 Hartree
28 RY(1)N2 s(16.96%)p4.89(82.94%)d0.01(0.10%) 0.010343756 - 1.101164532 Hartree
29 RY(2)N2 s(0.00%)p1.00(6.13%)d15.32(93.87%) 0.008201860 - 2.044686939 Hartree
30 RY(3)N2 s(0.00%)p1.00(83.30%)d0.20(16.70%) 0.004423788 - 0.990916612 Hartree
31 RY(4)N2 s(94.43%)p0.02(2.16%)d0.04(3.41%) 0.000229290 - 2.586654193 Hartree
32 RY(5)N2 s(0.00%)p1.00(94.08%)d0.06(5.92%) 0.000000000 - 0.827180120 Hartree
33 RY(6)N2 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 1.659538661 Hartree
34 RY(7)N2 s(55.10%)p0.14(7.75%)d0.67(37.15%) 0.000000170 - 2.395195452 Hartree
35 RY(8)N2 s(31.49%)p0.23(7.31%)d1.94(61.20%) 0.000001121 - 3.057456419 Hartree
36 RY(9)N2 s(0.00%)p1.00(16.81%)d4.95(83.19%) 0.000000000 - 1.954180028 Hartree
37 RY(10)N2 s(2.05%)p0.01(0.01%)d47.81(97.94%) 0.000000001 - 1.682275664 Hartree
38 RY(1)N3 s(0.00%)p1.00(95.01%)d0.05(4.99%) 0.007642313 - 0.755861406 Hartree
39 RY(2)N3 s(71.92%)p0.36(25.97%)d0.03(2.12%) 0.001370115 - 1.213544474 Hartree
40 RY(3)N3 s(0.00%)p1.00(85.67%)d0.17(14.33%) 0.000324136 - 0.855125469 Hartree
41 RY(4)N3 s(27.69%)p2.45(67.84%)d0.16(4.47%) 0.000002811 - 0.906546758 Hartree
42 RY(5)N3 s(99.89%)p0.00(0.00%)d0.00(0.10%) 0.000000060 - 3.220789049 Hartree
43 RY(6)N3 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 1.726266118 Hartree
44 RY(7)N3 s(0.00%)p1.00(5.35%)d17.70(94.65%) 0.000000000 - 2.038654320 Hartree
45 RY(8)N3 s(0.00%)p1.00(14.81%)d5.75(85.19%) 0.000000000 - 1.959871931 Hartree
46 RY(9)N3 s(0.05%)p1.59(0.07%)d99.99(99.88%) 0.000000000 - 1.731327878 Hartree
47 RY(10)N3 s(0.08%)p88.90(6.86%)d99.99(93.07%) 0.000000530 - 2.446193411 Hartree
48 RY(1)H4 s(100.00%) 0.000339949 - 0.590424678 Hartree
49 RY(1)H5 s(100.00%) 0.000339949 - 0.590424678 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 CR(1)C1 1 1.999994166 - -10.219394159 Hartree
2 CR(1)N2 2 1.999999657 - -14.479591719 Hartree
3 CR(1)N3 3 1.999996193 - -14.403823091 Hartree
4 LP(1)C1 4 1.315045866 - -0.149027620 Hartree
5 LP(1)N3 5 1.976856556 - -0.488772859 Hartree
6 BD(1)C1-N2 6, 7 1.995370136 - -0.836035484 Hartree
7 BD(1)C1-H4 8, 9 1.960788458 - -0.511774060 Hartree
8 BD(1)C1-H5 10, 11 1.960788458 - -0.511774060 Hartree
9 BD(1)N2-N3 12, 13 1.997079367 - -1.003120939 Hartree
10 BD(2)N2-N3 14, 15 1.996484022 - -0.437887497 Hartree
11 BD(3)N2-N3 16, 17 1.983722718 - -0.448666604 Hartree
12 BD*(1)C1-N2 0.017273965 - 0.556237146 Hartree
13 BD*(1)C1-H4 0.007325769 - 0.476671531 Hartree
14 BD*(1)C1-H5 0.007325769 - 0.476671531 Hartree
15 BD*(1)N2-N3 0.010302986 - 0.758940259 Hartree
16 BD*(2)N2-N3 0.669109961 β -0.024457966 Hartree
17 BD*(3)N2-N3 0.063447495 β 0.005300795 Hartree
18 RY(1)C1 18 0.003515978 β 0.630175080 Hartree
19 RY(2)C1 19 0.001907428 β 1.393865946 Hartree
20 RY(3)C1 20 0.000406280 β 0.868465444 Hartree
21 RY(4)C1 21 0.000037920 β 2.076301979 Hartree
22 RY(5)C1 22 0.000000980 β 2.963485779 Hartree
23 RY(6)C1 23 0.000000000 β 1.660627745 Hartree
24 RY(7)C1 24 0.000000000 β 1.937681697 Hartree
25 RY(8)C1 25 0.000000000 β 1.673933017 Hartree
26 RY(9)C1 26 0.000000002 β 1.996963970 Hartree
27 RY(10)C1 27 0.000000022 β 1.832900907 Hartree
28 RY(1)N2 28 0.010343756 β 1.101164532 Hartree
29 RY(2)N2 29 0.008201860 β 2.044686939 Hartree
30 RY(3)N2 30 0.004423788 β 0.990916612 Hartree
31 RY(4)N2 31 0.000229290 β 2.586654193 Hartree
32 RY(5)N2 32 0.000000000 β 0.827180120 Hartree
33 RY(6)N2 33 0.000000000 β 1.659538661 Hartree
34 RY(7)N2 34 0.000000170 β 2.395195452 Hartree
35 RY(8)N2 35 0.000001121 β 3.057456419 Hartree
36 RY(9)N2 36 0.000000000 β 1.954180028 Hartree
37 RY(10)N2 37 0.000000001 β 1.682275664 Hartree
38 RY(1)N3 38 0.007642313 β 0.755861406 Hartree
39 RY(2)N3 39 0.001370115 β 1.213544474 Hartree
40 RY(3)N3 40 0.000324136 β 0.855125469 Hartree
41 RY(4)N3 41 0.000002811 β 0.906546758 Hartree
42 RY(5)N3 42 0.000000060 β 3.220789049 Hartree
43 RY(6)N3 43 0.000000000 β 1.726266118 Hartree
44 RY(7)N3 44 0.000000000 β 2.038654320 Hartree
45 RY(8)N3 45 0.000000000 β 1.959871931 Hartree
46 RY(9)N3 46 0.000000000 β 1.731327878 Hartree
47 RY(10)N3 47 0.000000530 β 2.446193411 Hartree
48 RY(1)H4 48 0.000339949 β 0.590424678 Hartree
49 RY(1)H5 49 0.000339949 β 0.590424678 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?