WebMO Job Summary

395650: H4N2 HN-NH3, Natural Bond Orbitals - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)
Method B3LYP
Stoichiometry H4N2
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -111.842061914 Hartree
Dipole Moment 5.5469 Debye
Server class (397223)
CPU time 73.3 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 139.0997589 4.63986852198
b 23.9889218 0.80018429950
c 23.0306134 0.76821857206

Partial Charges

Atom Symbol Charge
1 N -0.255560  
2 N -0.721382  
3 H 0.152435  
4 H 0.311004  
5 H 0.256751  
6 H 0.256751  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -14.43542
2 - 2 - -14.23996
3 - 2 - -0.99506
4 - 2 - -0.73107
5 - 2 - -0.57144
6 - 2 - -0.56128
7 - 2 - -0.43977
8 - 2 - -0.25275
9 - 2 - -0.16692
10 - 0 - -0.02672
11 - 0 - 0.0459
12 - 0 - 0.05149
13 - 0 - 0.05499
14 - 0 - 0.11007
15 - 0 - 0.11893
16 - 0 - 0.13368
17 - 0 - 0.14904
18 - 0 - 0.16508
19 - 0 - 0.1989
20 - 0 - 0.21071
21 - 0 - 0.22426
22 - 0 - 0.26102
23 - 0 - 0.44861
24 - 0 - 0.45992
25 - 0 - 0.54909
26 - 0 - 0.59109
27 - 0 - 0.62471
28 - 0 - 0.63321
29 - 0 - 0.69528
30 - 0 - 0.76677
31 - 0 - 0.79173
32 - 0 - 0.79329
33 - 0 - 0.86961
34 - 0 - 0.87615
35 - 0 - 0.95166
36 - 0 - 1.00294
37 - 0 - 1.20248
38 - 0 - 1.26349
39 - 0 - 1.32635
40 - 0 - 1.36807
41 - 0 - 1.42249
42 - 0 - 1.44749
43 - 0 - 1.46516
44 - 0 - 1.5791
45 - 0 - 1.78567
46 - 0 - 1.84451
47 - 0 - 1.88125
48 - 0 - 1.89475
49 - 0 - 1.94343
50 - 0 - 2.0354
51 - 0 - 2.24005
52 - 0 - 2.31722
53 - 0 - 2.3648
54 - 0 - 2.41601
55 - 0 - 2.42659
56 - 0 - 2.49697
57 - 0 - 2.63819
58 - 0 - 2.64147
59 - 0 - 2.74739
60 - 0 - 2.81916
61 - 0 - 3.77812
62 - 0 - 3.91832
63 - 0 - 4.40136
64 - 0 - 4.50094
65 - 0 - 4.53963
66 - 0 - 4.82746
67 - 0 - 4.85803
68 - 0 - 4.92246
69 - 0 - 4.9501
70 - 0 - 5.04008
71 - 0 - 5.05034
72 - 0 - 5.0954
73 - 0 - 5.09738
74 - 0 - 5.12093
75 - 0 - 5.16567
76 - 0 - 5.31496
77 - 0 - 35.46642
78 - 0 - 35.58311
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 N -0.52428  
2 N -0.87376  
3 H 0.28209  
4 H 0.40017  
5 H 0.35789  
6 H 0.35789  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 N1 Cor(1S) 1.999540501 - -14.261462275
2 N1 Val(2S) 1.362188879 - -0.682537274
3 N1 Ryd(3S) 0.005580724 - 0.609251075
4 N1 Ryd(4S) 0.000224290 - 0.993351260
5 N1 Ryd(5S) 0.000000091 - 34.984339375
6 N1 Val(2p) 1.417209499 - -0.304384718
7 N1 Ryd(3p) 0.000925406 - 0.558987224
8 N1 Ryd(4p) 0.000167351 - 1.044650407
9 N1 Ryd(5p) 0.000005987 - 3.499096279
10 N1 Val(2p) 1.321924912 - -0.300163624
11 N1 Ryd(3p) 0.000444545 - 0.591093694
12 N1 Ryd(4p) 0.000580718 - 0.952024970
13 N1 Ryd(5p) 0.000021590 - 3.576481531
14 N1 Val(2p) 1.401449259 - -0.296945225
15 N1 Ryd(3p) 0.000296359 - 0.597707275
16 N1 Ryd(4p) 0.000414694 - 1.011739755
17 N1 Ryd(5p) 0.000003819 - 3.486035445
18 N1 Ryd(3d) 0.003438222 - 1.361105447
19 N1 Ryd(4d) 0.000011587 - 4.666542496
20 N1 Ryd(3d) 0.000886381 - 1.370510038
21 N1 Ryd(4d) 0.000094494 - 4.613762508
22 N1 Ryd(3d) 0.005156649 - 1.481142041
23 N1 Ryd(4d) 0.000008761 - 4.722807914
24 N1 Ryd(3d) 0.002028585 - 1.700378649
25 N1 Ryd(4d) 0.000016164 - 4.835296882
26 N1 Ryd(3d) 0.001607993 - 1.563253444
27 N1 Ryd(4d) 0.000049023 - 4.776476182
28 N2 Cor(1S) 1.999708484 - -14.102746972
29 N2 Val(2S) 1.660482569 - -0.560143031
30 N2 Ryd(3S) 0.005873238 - 0.759063662
31 N2 Ryd(4S) 0.000343650 - 1.105386139
32 N2 Ryd(5S) 0.000000577 - 35.157374564
33 N2 Val(2p) 1.451677664 - -0.109416186
34 N2 Ryd(3p) 0.003998996 - 0.480155804
35 N2 Ryd(4p) 0.000261299 - 0.551106123
36 N2 Ryd(5p) 0.000055851 - 4.250389546
37 N2 Val(2p) 0.815944805 - -0.083696745
38 N2 Ryd(3p) 0.007920876 - 0.502227503
39 N2 Ryd(4p) 0.000318430 - 0.604435869
40 N2 Ryd(5p) 0.000043828 - 4.232908487
41 N2 Val(2p) 1.905494282 - -0.154723577
42 N2 Ryd(3p) 0.007535185 - 0.404460947
43 N2 Ryd(4p) 0.000153324 - 0.652351889
44 N2 Ryd(5p) 0.000006029 - 3.885219598
45 N2 Ryd(3d) 0.001988686 - 1.382851922
46 N2 Ryd(4d) 0.000112075 - 4.928232371
47 N2 Ryd(3d) 0.002392505 - 1.168691921
48 N2 Ryd(4d) 0.000019248 - 4.750551210
49 N2 Ryd(3d) 0.001332021 - 1.434822503
50 N2 Ryd(4d) 0.000076616 - 4.930942601
51 N2 Ryd(3d) 0.004318299 - 1.727995986
52 N2 Ryd(4d) 0.000086969 - 5.170008142
53 N2 Ryd(3d) 0.003598647 - 1.438840147
54 N2 Ryd(4d) 0.000017949 - 4.946398376
55 H3 Val(1S) 0.714531185 - 0.104841647
56 H3 Ryd(2S) 0.001631950 - 0.518308961
57 H3 Ryd(3S) 0.000271847 - 2.365251892
58 H3 Ryd(2p) 0.000463396 - 2.707377775
59 H3 Ryd(2p) 0.000248248 - 2.095875482
60 H3 Ryd(2p) 0.000765987 - 1.897604519
61 H4 Val(1S) 0.597695274 - 0.031249658
62 H4 Ryd(2S) 0.001452098 - 0.563131720
63 H4 Ryd(3S) 0.000110941 - 2.188571871
64 H4 Ryd(2p) 0.000274673 - 2.691263153
65 H4 Ryd(2p) 0.000133462 - 2.041771488
66 H4 Ryd(2p) 0.000168040 - 1.912260410
67 H5 Val(1S) 0.637533380 - 0.003603953
68 H5 Ryd(2S) 0.003821241 - 0.540817399
69 H5 Ryd(3S) 0.000108491 - 2.226459775
70 H5 Ryd(2p) 0.000163871 - 2.044306090
71 H5 Ryd(2p) 0.000256193 - 2.156179781
72 H5 Ryd(2p) 0.000223980 - 2.445734361
73 H6 Val(1S) 0.637533380 - 0.003603953
74 H6 Ryd(2S) 0.003821241 - 0.540817399
75 H6 Ryd(3S) 0.000108491 - 2.226459775
76 H6 Ryd(2p) 0.000163871 - 2.044306090
77 H6 Ryd(2p) 0.000256193 - 2.156179781
78 H6 Ryd(2p) 0.000223980 - 2.445734361

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)N1(N2) 1s(31.96%)p2.13(67.98%)d0.00(0.06%) 1.290389790 - -0.388121606
2 BD(1)N2(N1) 2s(14.36%)p5.93(85.12%)d0.04(0.52%) 0.709858550 - -0.105016827
3 BD(1)N1(H4) 1s(22.18%)p3.50(77.62%)d0.01(0.20%) 1.412462979 - -0.390043657
4 BD(1)H4(N1) 4s(99.97%)p0.00(0.03%) 0.597874397 - 0.035531691
5 BD(1)N1(H5) 1s(23.11%)p3.32(76.70%)d0.01(0.19%) 1.406581403 - -0.397284577
6 BD(1)H5(N1) 5s(99.97%)p0.00(0.03%) 0.637545749 - 0.013892930
7 BD(1)N1(H6) 1s(23.11%)p3.32(76.70%)d0.01(0.19%) 1.406581403 - -0.397284577
8 BD(1)H6(N1) 6s(99.97%)p0.00(0.03%) 0.637545749 - 0.013892930
9 BD(1)N2(H3) 2s(21.84%)p3.56(77.80%)d0.02(0.36%) 1.274187815 - -0.175777224
10 BD(1)H3(N2) 3s(99.93%)p0.00(0.07%) 0.715027011 - 0.109343297
11 CR(1)N1 s(100.00%)p0.00(0.00%) 1.999539004 - -14.261516826
12 CR(1)N2 s(100.00%) 1.999707733 - -14.102531083
13 LP(1)N2 s(64.22%)p0.56(35.69%)d0.00(0.09%) 1.970158948 - -0.444545259
14 LP(2)N2 s(0.00%)p1.00(99.81%)d0.00(0.19%) 1.914266778 - -0.158804703
15 RY*(1)N1 s(12.00%)p3.04(36.54%)d4.29(51.46%) 0.003965164 - 0.955974389
16 RY*(2)N1 s(0.00%)p1.00(19.24%)d4.20(80.76%) 0.003793264 - 1.484028827
17 RY*(3)N1 s(25.54%)p1.76(44.99%)d1.15(29.47%) 0.000871364 - 0.924082915
18 RY*(4)N1 s(22.36%)p3.21(71.82%)d0.26(5.82%) 0.000090896 - 0.791997068
19 RY*(5)N1 s(1.47%)p58.89(86.35%)d8.31(12.18%) 0.000000000 - 1.135909847
20 RY*(6)N1 s(0.08%)p99.99(99.91%)d0.10(0.01%) 0.000000008 - 3.488887636
21 RY*(7)N1 s(71.39%)p0.27(19.60%)d0.13(9.01%) 0.000000110 - 0.919596086
22 RY*(8)N1 s(12.82%)p6.50(83.37%)d0.30(3.81%) 0.000000116 - 0.847589378
23 RY*(9)N1 s(0.74%)p99.99(98.72%)d0.72(0.54%) 0.000000446 - 3.721709932
24 RY*(10)N1 s(0.00%)p1.00(100.00%) -0.000000000 - 0.301972054
25 RY*(11)N1 s(0.00%)p1.00(58.84%)d0.70(41.16%) 0.000000000 - 1.572308085
26 RY*(12)N1 s(0.00%)p1.00(99.93%)d0.00(0.07%) -0.000000000 - 3.449920524
27 RY*(13)N1 s(99.98%)p0.00(0.01%)d0.00(0.00%) 0.000000000 - 35.016535315
28 RY*(14)N1 s(0.10%)p2.12(0.21%)d99.99(99.70%) 0.000000006 - 4.648084306
29 RY*(15)N1 s(0.00%)p1.00(14.29%)d6.00(85.71%) -0.000000000 - 1.293260584
30 RY*(16)N1 s(0.00%)p1.00(7.93%)d11.61(92.07%) -0.000000000 - 4.525929546
31 RY*(17)N1 s(52.10%)p0.84(43.60%)d0.08(4.30%) 0.000000091 - 0.603543918
32 RY*(18)N1 s(0.00%)p1.00(0.04%)d99.99(99.96%) 0.000000000 - 4.653158458
33 RY*(19)N1 s(0.18%)p47.38(8.60%)d99.99(91.22%) 0.000000409 - 1.601025567
34 RY*(20)N1 s(0.52%)p1.61(0.84%)d99.99(98.64%) 0.000000003 - 4.784677086
35 RY*(21)N1 s(0.13%)p45.84(5.74%)d99.99(94.13%) 0.000000025 - 1.547626656
36 RY*(22)N1 s(0.21%)p2.10(0.44%)d99.99(99.34%) 0.000000001 - 4.716973839
37 RY*(1)N2 s(0.00%)p1.00(95.98%)d0.04(4.02%) 0.002742431 - 0.652580859
38 RY*(2)N2 s(29.35%)p2.14(62.76%)d0.27(7.89%) 0.001781623 - 0.627554580
39 RY*(3)N2 s(27.20%)p2.16(58.73%)d0.52(14.07%) 0.000963933 - 0.866042713
40 RY*(4)N2 s(37.03%)p1.60(59.12%)d0.10(3.85%) 0.000068540 - 0.906222169
41 RY*(5)N2 s(6.10%)p6.36(38.75%)d9.05(55.15%) 0.000025752 - 1.543710381
42 RY*(6)N2 s(0.16%)p99.99(93.48%)d39.02(6.36%) 0.000000000 - 3.989522560
43 RY*(7)N2 s(100.00%)p0.00(0.00%)d0.00(0.00%) -0.000000000 - 35.158931890
44 RY*(8)N2 s(16.16%)p4.44(71.79%)d0.75(12.06%) 0.000000000 - 0.818114681
45 RY*(9)N2 s(5.94%)p14.00(83.07%)d1.85(10.99%) 0.000000000 - 3.815794772
46 RY*(10)N2 s(72.54%)p0.38(27.23%)d0.00(0.23%) 0.000000000 - 1.014358457
47 RY*(11)N2 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 - 0.538534481
48 RY*(12)N2 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 - 3.893615322
49 RY*(13)N2 s(0.85%)p6.52(5.52%)d99.99(93.64%) 0.000000000 - 1.357257715
50 RY*(14)N2 s(0.35%)p17.67(6.18%)d99.99(93.47%) -0.000000000 - 4.682228715
51 RY*(15)N2 s(0.00%)p1.00(0.14%)d99.99(99.86%) -0.000000000 - 1.170262724
52 RY*(16)N2 s(0.00%)p0.00(0.01%)d1.00(99.99%) 0.000000000 - 4.749482227
53 RY*(17)N2 s(0.00%)p1.00(1.31%)d75.48(98.69%) 0.000000000 - 1.408267818
54 RY*(18)N2 s(0.00%)p1.00(2.75%)d35.32(97.25%) 0.000000000 - 4.818378362
55 RY*(19)N2 s(1.28%)p6.08(7.80%)d70.85(90.91%) 0.000000000 - 1.697486998
56 RY*(20)N2 s(0.78%)p0.37(0.28%)d99.99(98.94%) -0.000000000 - 5.114079733
57 RY*(21)N2 s(1.39%)p61.68(86.03%)d9.01(12.57%) 0.000000000 - 0.643676142
58 RY*(22)N2 s(0.45%)p1.41(0.63%)d99.99(98.92%) -0.000000000 - 4.974260596
59 RY*(1)H3 s(95.02%)p0.05(4.98%) 0.001711797 - 0.623599145
60 RY*(2)H3 s(0.00%)p1.00(100.00%) 0.000765987 - 1.897604519
61 RY*(3)H3 s(72.32%)p0.38(27.68%) 0.000374089 - 2.178580661
62 RY*(4)H3 s(27.41%)p2.65(72.59%) 0.000031028 - 2.166177167
63 RY*(5)H3 s(5.32%)p17.81(94.68%) 0.000002701 - 2.713955485
64 RY*(1)H4 s(95.20%)p0.05(4.80%) 0.001533639 - 0.675307932
65 RY*(2)H4 s(0.00%)p1.00(100.00%) 0.000168040 - 1.912260410
66 RY*(3)H4 s(74.57%)p0.34(25.43%) 0.000123488 - 2.367169272
67 RY*(4)H4 s(21.20%)p3.72(78.80%) 0.000082439 - 2.328035725
68 RY*(5)H4 s(9.05%)p10.05(90.95%) 0.000052484 - 2.109943270
69 RY*(1)H5 s(97.64%)p0.02(2.36%) 0.004106008 - 0.590339859
70 RY*(2)H5 s(0.04%)p99.99(99.96%) 0.000154297 - 1.905335010
71 RY*(3)H5 s(16.79%)p4.95(83.21%) 0.000155989 - 2.242830325
72 RY*(4)H5 s(76.84%)p0.30(23.16%) 0.000107316 - 2.100792571
73 RY*(5)H5 s(8.73%)p10.46(91.27%) 0.000037797 - 2.563910662
74 RY*(1)H6 s(97.64%)p0.02(2.36%) 0.004106008 - 0.590339859
75 RY*(2)H6 s(0.04%)p99.99(99.96%) 0.000154297 - 1.905335010
76 RY*(3)H6 s(16.79%)p4.95(83.21%) 0.000155989 - 2.242830325
77 RY*(4)H6 s(76.84%)p0.30(23.16%) 0.000107316 - 2.100792572
78 RY*(5)H6 s(8.73%)p10.46(91.27%) 0.000037797 - 2.563910662

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)N1-N2 511, 512 1.997642442 - -0.747626728
2 BD(1)N1-H4 513, 514 1.994583030 - -0.695093862
3 BD(1)N1-H5 515, 516 1.997295269 - -0.698799175
4 BD(1)N1-H6 517, 518 1.997295269 - -0.698799175
5 BD(1)N2-H3 519, 520 1.985121562 - -0.541658881
6 CR(1)N1 521 1.999539004 - -14.261516826
7 CR(1)N2 522 1.999707733 - -14.102531083
8 LP(1)N2 523 1.970158948 - -0.444545259
9 LP(2)N2 524 1.914266778 - -0.158804703
10 RY*(1)N1 525 0.003965164 - 0.955974389
11 RY*(2)N1 526 0.003793264 - 1.484028827
12 RY*(3)N1 527 0.000871364 - 0.924082915
13 RY*(4)N1 528 0.000090896 - 0.791997068
14 RY*(5)N1 529 0.000000000 - 1.135909847
15 RY*(6)N1 530 0.000000008 - 3.488887636
16 RY*(7)N1 531 0.000000110 - 0.919596086
17 RY*(8)N1 532 0.000000116 - 0.847589378
18 RY*(9)N1 533 0.000000446 - 3.721709932
19 RY*(10)N1 534 -0.000000000 - 0.301972054
20 RY*(11)N1 535 0.000000000 - 1.572308085
21 RY*(12)N1 536 -0.000000000 - 3.449920524
22 RY*(13)N1 537 0.000000000 - 35.016535315
23 RY*(14)N1 538 0.000000006 - 4.648084306
24 RY*(15)N1 539 -0.000000000 - 1.293260584
25 RY*(16)N1 540 -0.000000000 - 4.525929546
26 RY*(17)N1 541 0.000000091 - 0.603543918
27 RY*(18)N1 542 0.000000000 - 4.653158458
28 RY*(19)N1 543 0.000000409 - 1.601025567
29 RY*(20)N1 544 0.000000003 - 4.784677086
30 RY*(21)N1 545 0.000000025 - 1.547626656
31 RY*(22)N1 546 0.000000001 - 4.716973839
32 RY*(1)N2 547 0.002742431 - 0.652580859
33 RY*(2)N2 548 0.001781623 - 0.627554580
34 RY*(3)N2 549 0.000963933 - 0.866042713
35 RY*(4)N2 550 0.000068540 - 0.906222169
36 RY*(5)N2 551 0.000025752 - 1.543710381
37 RY*(6)N2 552 0.000000000 - 3.989522560
38 RY*(7)N2 553 -0.000000000 - 35.158931890
39 RY*(8)N2 554 0.000000000 - 0.818114681
40 RY*(9)N2 555 0.000000000 - 3.815794772
41 RY*(10)N2 556 0.000000000 - 1.014358457
42 RY*(11)N2 557 0.000000000 - 0.538534481
43 RY*(12)N2 558 0.000000000 - 3.893615322
44 RY*(13)N2 559 0.000000000 - 1.357257715
45 RY*(14)N2 560 -0.000000000 - 4.682228715
46 RY*(15)N2 561 -0.000000000 - 1.170262724
47 RY*(16)N2 562 0.000000000 - 4.749482227
48 RY*(17)N2 563 0.000000000 - 1.408267818
49 RY*(18)N2 564 0.000000000 - 4.818378362
50 RY*(19)N2 565 0.000000000 - 1.697486998
51 RY*(20)N2 566 -0.000000000 - 5.114079733
52 RY*(21)N2 567 0.000000000 - 0.643676142
53 RY*(22)N2 568 -0.000000000 - 4.974260596
54 RY*(1)H3 569 0.001711797 - 0.623599145
55 RY*(2)H3 570 0.000765987 - 1.897604519
56 RY*(3)H3 571 0.000374089 - 2.178580661
57 RY*(4)H3 572 0.000031028 - 2.166177167
58 RY*(5)H3 573 0.000002701 - 2.713955485
59 RY*(1)H4 574 0.001533639 - 0.675307932
60 RY*(2)H4 575 0.000168040 - 1.912260410
61 RY*(3)H4 576 0.000123488 - 2.367169272
62 RY*(4)H4 577 0.000082439 - 2.328035725
63 RY*(5)H4 578 0.000052484 - 2.109943270
64 RY*(1)H5 579 0.004106008 - 0.590339859
65 RY*(2)H5 580 0.000154297 - 1.905335010
66 RY*(3)H5 581 0.000155989 - 2.242830325
67 RY*(4)H5 582 0.000107316 - 2.100792571
68 RY*(5)H5 583 0.000037797 - 2.563910662
69 RY*(1)H6 584 0.004106008 - 0.590339859
70 RY*(2)H6 585 0.000154297 - 1.905335010
71 RY*(3)H6 586 0.000155989 - 2.242830325
72 RY*(4)H6 587 0.000107316 - 2.100792572
73 RY*(5)H6 588 0.000037797 - 2.563910662
74 BD*(1)N1-N2 0.002605897 - 0.254488295
75 BD*(1)N1-H4 0.015754346 - 0.340581897
76 BD*(1)N1-H5 0.046831884 - 0.315407528
77 BD*(1)N1-H6 0.046831884 - 0.315407528
78 BD*(1)N2-H3 0.004093264 - 0.475224953

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FIREWORKS ENDED AND SPECTATORS GONE AWAY.... AH, HOW VAST AND DARK SHIKI