WebMO Job Summary

395649: H4N2 TS3, 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 C1
Basis 6-311+G(2d,p)
RB3LYP Energy -111.806577439 Hartree
Dipole Moment 3.7066 Debye
Server class (397222)
CPU time 75.9 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 141.2135664 4.71037755059
b 21.1425314 0.70523893566
c 20.1792278 0.67310658629

Partial Charges

Atom Symbol Charge
1 N -0.371793  
2 N -0.639249  
3 H 0.181089  
4 H 0.263987  
5 H 0.240550  
6 H 0.325417  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -14.37778
2 - 2 - -14.28696
3 - 2 - -0.95268
4 - 2 - -0.73713
5 - 2 - -0.55527
6 - 2 - -0.53682
7 - 2 - -0.37358
8 - 2 - -0.29723
9 - 2 - -0.19893
10 - 0 - -0.00703
11 - 0 - 0.01883
12 - 0 - 0.05959
13 - 0 - 0.07021
14 - 0 - 0.10512
15 - 0 - 0.11808
16 - 0 - 0.1252
17 - 0 - 0.13619
18 - 0 - 0.15278
19 - 0 - 0.15573
20 - 0 - 0.19665
21 - 0 - 0.215
22 - 0 - 0.25131
23 - 0 - 0.44633
24 - 0 - 0.46667
25 - 0 - 0.52183
26 - 0 - 0.58189
27 - 0 - 0.63821
28 - 0 - 0.64833
29 - 0 - 0.71858
30 - 0 - 0.76764
31 - 0 - 0.78965
32 - 0 - 0.81947
33 - 0 - 0.83418
34 - 0 - 0.87618
35 - 0 - 0.96554
36 - 0 - 1.06364
37 - 0 - 1.10836
38 - 0 - 1.23564
39 - 0 - 1.26662
40 - 0 - 1.31626
41 - 0 - 1.38687
42 - 0 - 1.43222
43 - 0 - 1.45292
44 - 0 - 1.48507
45 - 0 - 1.78145
46 - 0 - 1.82499
47 - 0 - 1.85096
48 - 0 - 1.90823
49 - 0 - 1.98188
50 - 0 - 2.03609
51 - 0 - 2.17721
52 - 0 - 2.22628
53 - 0 - 2.34932
54 - 0 - 2.43521
55 - 0 - 2.45865
56 - 0 - 2.52779
57 - 0 - 2.68386
58 - 0 - 2.77753
59 - 0 - 2.83602
60 - 0 - 2.98341
61 - 0 - 3.68767
62 - 0 - 3.94598
63 - 0 - 4.15311
64 - 0 - 4.3727
65 - 0 - 4.60899
66 - 0 - 4.781
67 - 0 - 4.7954
68 - 0 - 4.85393
69 - 0 - 4.9096
70 - 0 - 4.98679
71 - 0 - 5.01958
72 - 0 - 5.04723
73 - 0 - 5.0888
74 - 0 - 5.17299
75 - 0 - 5.21013
76 - 0 - 5.46541
77 - 0 - 35.4815
78 - 0 - 35.56627
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 N -0.75530  
2 N -0.80165  
3 H 0.29889  
4 H 0.39094  
5 H 0.38191  
6 H 0.48521  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 N1 Cor(1S) 1.999568945 - -14.220059971
2 N1 Val(2S) 1.413577538 - -0.666848440
3 N1 Ryd(3S) 0.002496884 - 0.463940866
4 N1 Ryd(4S) 0.000679341 - 1.000031180
5 N1 Ryd(5S) 0.000000472 - 35.206137607
6 N1 Val(2p) 1.286908332 - -0.271555917
7 N1 Ryd(3p) 0.000729053 - 0.444191061
8 N1 Ryd(4p) 0.000601480 - 0.847339136
9 N1 Ryd(5p) 0.000012633 - 3.776820143
10 N1 Val(2p) 1.400960966 - -0.263590436
11 N1 Ryd(3p) 0.002318279 - 0.418765890
12 N1 Ryd(4p) 0.000218306 - 0.834770206
13 N1 Ryd(5p) 0.000010150 - 3.936552944
14 N1 Val(2p) 1.628408285 - -0.291302038
15 N1 Ryd(3p) 0.004100958 - 0.369779015
16 N1 Ryd(4p) 0.000205865 - 0.831753088
17 N1 Ryd(5p) 0.000003888 - 3.739893065
18 N1 Ryd(3d) 0.002330266 - 1.236280534
19 N1 Ryd(4d) 0.000053327 - 4.836307809
20 N1 Ryd(3d) 0.004381769 - 1.215868369
21 N1 Ryd(4d) 0.000061040 - 4.811158968
22 N1 Ryd(3d) 0.001911501 - 1.234947842
23 N1 Ryd(4d) 0.000054075 - 4.807240585
24 N1 Ryd(3d) 0.004259911 - 1.450677266
25 N1 Ryd(4d) 0.000061958 - 5.030081420
26 N1 Ryd(3d) 0.001351731 - 1.192772437
27 N1 Ryd(4d) 0.000032885 - 4.776568023
28 N2 Cor(1S) 1.999752536 - -14.151613698
29 N2 Val(2S) 1.723551003 - -0.635230498
30 N2 Ryd(4S) 0.002404800 - 1.001772472
31 N2 Ryd(3S) 0.000403347 - 0.910104453
32 N2 Ryd(5S) 0.000000240 - 35.130257152
33 N2 Val(2p) 0.732740393 - -0.127839052
34 N2 Ryd(3p) 0.004241055 - 0.469071133
35 N2 Ryd(4p) 0.000209156 - 0.581680590
36 N2 Ryd(5p) 0.000038243 - 4.096793584
37 N2 Val(2p) 1.482124947 - -0.149556317
38 N2 Ryd(3p) 0.003234475 - 0.461336794
39 N2 Ryd(4p) 0.000174707 - 0.560738574
40 N2 Ryd(5p) 0.000072199 - 4.106625609
41 N2 Val(2p) 1.841134940 - -0.191103482
42 N2 Ryd(3p) 0.004144568 - 0.449403198
43 N2 Ryd(4p) 0.000175000 - 0.596356867
44 N2 Ryd(5p) 0.000016717 - 3.841053693
45 N2 Ryd(3d) 0.001056722 - 1.702411583
46 N2 Ryd(4d) 0.000037244 - 4.915618156
47 N2 Ryd(3d) 0.000924467 - 1.618365546
48 N2 Ryd(4d) 0.000053007 - 4.868709883
49 N2 Ryd(3d) 0.002161586 - 1.415659615
50 N2 Ryd(4d) 0.000077099 - 4.662657936
51 N2 Ryd(3d) 0.001182194 - 1.941153390
52 N2 Ryd(4d) 0.000239148 - 5.133923776
53 N2 Ryd(3d) 0.001481753 - 1.662429146
54 N2 Ryd(4d) 0.000013768 - 4.872596080
55 H3 Val(1S) 0.696960525 - 0.082889859
56 H3 Ryd(2S) 0.001154563 - 0.589421466
57 H3 Ryd(3S) 0.000274517 - 2.227195602
58 H3 Ryd(2p) 0.000345414 - 1.869237678
59 H3 Ryd(2p) 0.000850050 - 2.612069557
60 H3 Ryd(2p) 0.001527523 - 1.702542843
61 H4 Val(1S) 0.605968363 - 0.058144368
62 H4 Ryd(2S) 0.001838118 - 0.484805298
63 H4 Ryd(3S) 0.000186909 - 2.257540745
64 H4 Ryd(2p) 0.000400023 - 2.118877284
65 H4 Ryd(2p) 0.000271774 - 2.385192884
66 H4 Ryd(2p) 0.000393511 - 2.145564614
67 H5 Val(1S) 0.616013477 - 0.043761082
68 H5 Ryd(2S) 0.000870160 - 0.493781159
69 H5 Ryd(3S) 0.000174892 - 2.258089724
70 H5 Ryd(2p) 0.000339246 - 2.103344982
71 H5 Ryd(2p) 0.000270335 - 2.582600944
72 H5 Ryd(2p) 0.000422151 - 1.947144935
73 H6 Val(1S) 0.507170858 - 0.019157371
74 H6 Ryd(2S) 0.005257347 - 0.892602930
75 H6 Ryd(3S) 0.000252164 - 1.985157911
76 H6 Ryd(2p) 0.001104544 - 2.209637576
77 H6 Ryd(2p) 0.000287090 - 1.996234898
78 H6 Ryd(2p) 0.000721302 - 2.532418931

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)N1(N2) 1s(10.55%)p8.46(89.21%)d0.02(0.24%) 1.333983269 - -0.306036902
2 BD(1)N2(N1) 2s(8.84%)p10.28(90.90%)d0.03(0.26%) 0.681170534 - -0.157332465
3 BD(1)N1(H4) 1s(30.04%)p2.32(69.77%)d0.01(0.19%) 1.405111920 - -0.378696331
4 BD(1)H4(N1) 4s(99.95%)p0.00(0.05%) 0.606222345 - 0.063570020
5 BD(1)N1(H5) 1s(29.76%)p2.35(70.05%)d0.01(0.19%) 1.391612182 - -0.379745246
6 BD(1)H5(N1) 5s(99.96%)p0.00(0.04%) 0.616269876 - 0.048412342
7 BD(1)N1(H6) 1s(29.60%)p2.37(70.22%)d0.01(0.18%) 1.614454485 - -0.418262124
8 BD(1)H6(N1) 6s(99.87%)p0.00(0.13%) 0.507176159 - 0.023796982
9 BD(1)N2(H3) 2s(22.06%)p3.53(77.83%)d0.01(0.12%) 1.294507472 - -0.217558841
10 BD(1)H3(N2) 3s(99.90%)p0.00(0.10%) 0.697668090 - 0.087793895
11 CR(1)N1 s(100.00%)p0.00(0.00%) 1.999566827 - -14.220172471
12 CR(1)N2 s(100.00%)p0.00(0.00%) 1.999750408 - -14.151293296
13 LP(1)N2 s(60.60%)p0.65(39.34%)d0.00(0.06%) 1.985740688 - -0.479223323
14 LP(2)N2 s(8.59%)p10.63(91.28%)d0.02(0.13%) 1.837357340 - -0.234575065
15 RY*(1)N1 s(7.30%)p7.80(56.96%)d4.89(35.74%) 0.006570290 - 0.647988329
16 RY*(2)N1 s(1.80%)p20.49(36.82%)d34.16(61.39%) 0.003092223 - 0.928492320
17 RY*(3)N1 s(26.48%)p1.68(44.37%)d1.10(29.15%) 0.000855771 - 1.029225642
18 RY*(4)N1 s(6.84%)p9.04(61.83%)d4.58(31.33%) 0.000035463 - 1.028342919
19 RY*(5)N1 s(4.70%)p14.53(68.25%)d5.76(27.06%) 0.000003488 - 0.883326605
20 RY*(6)N1 s(0.05%)p99.99(99.57%)d7.14(0.38%) 0.000000204 - 3.835965808
21 RY*(7)N1 s(16.38%)p3.40(55.74%)d1.70(27.88%) 0.000004622 - 0.768439694
22 RY*(8)N1 s(0.14%)p99.99(96.15%)d25.91(3.71%) 0.000000001 - 0.826521804
23 RY*(9)N1 s(0.08%)p99.99(99.63%)d3.40(0.29%) 0.000000023 - 3.910294480
24 RY*(10)N1 s(85.76%)p0.16(14.12%)d0.00(0.13%) 0.000000001 - 0.341944895
25 RY*(11)N1 s(0.13%)p99.99(99.03%)d6.47(0.84%) 0.000000506 - 0.836949394
26 RY*(12)N1 s(0.01%)p99.99(99.93%)d4.25(0.06%) 0.000000037 - 3.728330618
27 RY*(13)N1 s(99.98%)p0.00(0.02%)d0.00(0.00%) 0.000000003 - 35.189972476
28 RY*(14)N1 s(0.13%)p2.54(0.34%)d99.99(99.53%) 0.000000004 - 4.806173592
29 RY*(15)N1 s(48.82%)p0.94(45.69%)d0.11(5.49%) 0.000002685 - 0.683669040
30 RY*(16)N1 s(0.06%)p8.97(0.56%)d99.99(99.38%) 0.000000081 - 4.811062436
31 RY*(17)N1 s(0.03%)p32.47(1.13%)d99.99(98.83%) 0.000000122 - 1.252845829
32 RY*(18)N1 s(0.01%)p38.07(0.45%)d99.99(99.54%) 0.000000006 - 4.789547668
33 RY*(19)N1 s(0.43%)p29.21(12.70%)d99.99(86.86%) 0.000004438 - 1.389797325
34 RY*(20)N1 s(0.57%)p3.25(1.86%)d99.99(97.57%) 0.000000904 - 4.884649135
35 RY*(21)N1 s(0.24%)p20.49(4.84%)d99.99(94.93%) 0.000000232 - 1.145295804
36 RY*(22)N1 s(0.09%)p8.64(0.80%)d99.99(99.11%) 0.000000045 - 4.732597916
37 RY*(1)N2 s(9.15%)p8.70(79.58%)d1.23(11.27%) 0.001716839 - 0.791789445
38 RY*(2)N2 s(5.70%)p14.43(82.25%)d2.11(12.04%) 0.000897498 - 0.703956924
39 RY*(3)N2 s(65.02%)p0.35(22.61%)d0.19(12.36%) 0.000445845 - 0.962912833
40 RY*(4)N2 s(15.26%)p5.30(80.80%)d0.26(3.94%) 0.000040479 - 0.890012628
41 RY*(5)N2 s(10.87%)p8.05(87.53%)d0.15(1.60%) 0.000002127 - 0.326331155
42 RY*(6)N2 s(0.10%)p99.99(99.82%)d0.72(0.07%) 0.000000916 - 4.065593789
43 RY*(7)N2 s(99.99%)p0.00(0.01%)d0.00(0.00%) 0.000000000 - 35.144299319
44 RY*(8)N2 s(0.27%)p99.99(99.50%)d0.90(0.24%) 0.000003078 - 0.404907408
45 RY*(9)N2 s(0.46%)p99.99(99.47%)d0.13(0.06%) 0.000001846 - 4.054564714
46 RY*(10)N2 s(26.60%)p0.73(19.53%)d2.03(53.87%) 0.000000314 - 1.416507514
47 RY*(11)N2 s(0.01%)p1.00(99.98%)d0.00(0.01%) 0.000000876 - 0.584071935
48 RY*(12)N2 s(0.19%)p99.99(99.77%)d0.21(0.04%) 0.000000045 - 3.838041814
49 RY*(13)N2 s(59.65%)p0.25(14.71%)d0.43(25.64%) 0.000000011 - 1.146174044
50 RY*(14)N2 s(0.06%)p5.40(0.32%)d99.99(99.62%) 0.000000023 - 4.884333523
51 RY*(15)N2 s(2.12%)p4.56(9.66%)d41.62(88.22%) 0.000002421 - 1.483057923
52 RY*(16)N2 s(2.30%)p0.57(1.32%)d41.97(96.39%) 0.000000115 - 4.706623963
53 RY*(17)N2 s(0.12%)p8.89(1.04%)d99.99(98.84%) 0.000000516 - 1.412411019
54 RY*(18)N2 s(0.01%)p1.00(0.07%)d99.99(99.92%) 0.000000030 - 4.665604370
55 RY*(19)N2 s(1.26%)p1.28(1.61%)d76.96(97.13%) 0.000001686 - 1.897882464
56 RY*(20)N2 s(0.43%)p0.53(0.23%)d99.99(99.34%) 0.000000228 - 5.084501339
57 RY*(21)N2 s(0.15%)p3.82(0.59%)d99.99(99.26%) 0.000003836 - 1.660858423
58 RY*(22)N2 s(0.18%)p1.41(0.26%)d99.99(99.56%) 0.000000141 - 4.858922629
59 RY*(1)H3 s(28.89%)p2.46(71.11%) 0.001809609 - 1.362062016
60 RY*(2)H3 s(62.43%)p0.60(37.57%) 0.000976411 - 1.230792705
61 RY*(3)H3 s(43.97%)p1.27(56.03%) 0.000531418 - 1.667371137
62 RY*(4)H3 s(64.44%)p0.55(35.56%) 0.000099551 - 2.133193190
63 RY*(5)H3 s(0.36%)p99.99(99.64%) 0.000027513 - 2.602144064
64 RY*(1)H4 s(93.98%)p0.06(6.02%) 0.001954867 - 0.616156113
65 RY*(2)H4 s(3.43%)p28.11(96.57%) 0.000482459 - 1.826132563
66 RY*(3)H4 s(49.66%)p1.01(50.34%) 0.000225128 - 2.268512291
67 RY*(4)H4 s(50.97%)p0.96(49.03%) 0.000151702 - 2.080785023
68 RY*(5)H4 s(2.00%)p48.97(98.00%) 0.000022197 - 2.594969181
69 RY*(1)H5 s(80.82%)p0.24(19.18%) 0.001024153 - 0.834179685
70 RY*(2)H5 s(10.66%)p8.38(89.34%) 0.000460297 - 1.765327712
71 RY*(3)H5 s(91.18%)p0.10(8.82%) 0.000170154 - 2.293389333
72 RY*(4)H5 s(14.90%)p5.71(85.10%) 0.000146627 - 1.860417311
73 RY*(5)H5 s(2.47%)p39.42(97.53%) 0.000019154 - 2.626996444
74 RY*(1)H6 s(98.96%)p0.01(1.04%) 0.005300264 - 0.942702726
75 RY*(2)H6 s(4.95%)p19.20(95.05%) 0.001784126 - 2.104330278
76 RY*(3)H6 s(25.30%)p2.95(74.70%) 0.000325676 - 1.987580901
77 RY*(4)H6 s(68.59%)p0.46(31.41%) 0.000178818 - 1.895476796
78 RY*(5)H6 s(2.33%)p41.95(97.67%) 0.000028259 - 2.681321933

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)N1-N2 433, 434 1.980324990 - -0.539308913
2 BD(1)N1-H4 435, 436 1.997664987 - -0.701233293
3 BD(1)N1-H5 437, 438 1.997696407 - -0.708649768
4 BD(1)N1-H6 439, 440 1.966594790 - -0.618259097
5 BD(1)N2-H3 441, 442 1.990444799 - -0.581066711
6 CR(1)N1 443 1.999566827 - -14.220172471
7 CR(1)N2 444 1.999750408 - -14.151293296
8 LP(1)N2 445 1.985740688 - -0.479223323
9 LP(2)N2 446 1.837357340 - -0.234575065
10 RY*(1)N1 447 0.006570290 - 0.647988329
11 RY*(2)N1 448 0.003092223 - 0.928492320
12 RY*(3)N1 449 0.000855771 - 1.029225642
13 RY*(4)N1 450 0.000035463 - 1.028342919
14 RY*(5)N1 451 0.000003488 - 0.883326605
15 RY*(6)N1 452 0.000000204 - 3.835965808
16 RY*(7)N1 453 0.000004622 - 0.768439694
17 RY*(8)N1 454 0.000000001 - 0.826521804
18 RY*(9)N1 455 0.000000023 - 3.910294480
19 RY*(10)N1 456 0.000000001 - 0.341944895
20 RY*(11)N1 457 0.000000506 - 0.836949394
21 RY*(12)N1 458 0.000000037 - 3.728330618
22 RY*(13)N1 459 0.000000003 - 35.189972476
23 RY*(14)N1 460 0.000000004 - 4.806173592
24 RY*(15)N1 461 0.000002685 - 0.683669040
25 RY*(16)N1 462 0.000000081 - 4.811062436
26 RY*(17)N1 463 0.000000122 - 1.252845829
27 RY*(18)N1 464 0.000000006 - 4.789547668
28 RY*(19)N1 465 0.000004438 - 1.389797325
29 RY*(20)N1 466 0.000000904 - 4.884649135
30 RY*(21)N1 467 0.000000232 - 1.145295804
31 RY*(22)N1 468 0.000000045 - 4.732597916
32 RY*(1)N2 469 0.001716839 - 0.791789445
33 RY*(2)N2 470 0.000897498 - 0.703956924
34 RY*(3)N2 471 0.000445845 - 0.962912833
35 RY*(4)N2 472 0.000040479 - 0.890012628
36 RY*(5)N2 473 0.000002127 - 0.326331155
37 RY*(6)N2 474 0.000000916 - 4.065593789
38 RY*(7)N2 475 0.000000000 - 35.144299319
39 RY*(8)N2 476 0.000003078 - 0.404907408
40 RY*(9)N2 477 0.000001846 - 4.054564714
41 RY*(10)N2 478 0.000000314 - 1.416507514
42 RY*(11)N2 479 0.000000876 - 0.584071935
43 RY*(12)N2 480 0.000000045 - 3.838041814
44 RY*(13)N2 481 0.000000011 - 1.146174044
45 RY*(14)N2 482 0.000000023 - 4.884333523
46 RY*(15)N2 483 0.000002421 - 1.483057923
47 RY*(16)N2 484 0.000000115 - 4.706623963
48 RY*(17)N2 485 0.000000516 - 1.412411019
49 RY*(18)N2 486 0.000000030 - 4.665604370
50 RY*(19)N2 487 0.000001686 - 1.897882464
51 RY*(20)N2 488 0.000000228 - 5.084501339
52 RY*(21)N2 489 0.000003836 - 1.660858423
53 RY*(22)N2 490 0.000000141 - 4.858922629
54 RY*(1)H3 491 0.001809609 - 1.362062016
55 RY*(2)H3 492 0.000976411 - 1.230792705
56 RY*(3)H3 493 0.000531418 - 1.667371137
57 RY*(4)H3 494 0.000099551 - 2.133193190
58 RY*(5)H3 495 0.000027513 - 2.602144064
59 RY*(1)H4 496 0.001954867 - 0.616156113
60 RY*(2)H4 497 0.000482459 - 1.826132563
61 RY*(3)H4 498 0.000225128 - 2.268512291
62 RY*(4)H4 499 0.000151702 - 2.080785023
63 RY*(5)H4 500 0.000022197 - 2.594969181
64 RY*(1)H5 501 0.001024153 - 0.834179685
65 RY*(2)H5 502 0.000460297 - 1.765327712
66 RY*(3)H5 503 0.000170154 - 2.293389333
67 RY*(4)H5 504 0.000146627 - 1.860417311
68 RY*(5)H5 505 0.000019154 - 2.626996444
69 RY*(1)H6 506 0.005300264 - 0.942702726
70 RY*(2)H6 507 0.001784126 - 2.104330278
71 RY*(3)H6 508 0.000325676 - 1.987580901
72 RY*(4)H6 509 0.000178818 - 1.895476796
73 RY*(5)H6 510 0.000028259 - 2.681321933
74 BD*(1)N1-N2 0.034828811 - 0.075939546
75 BD*(1)N1-H4 0.013669279 - 0.386106982
76 BD*(1)N1-H5 0.010185651 - 0.377316864
77 BD*(1)N1-H6 0.155035854 - 0.223793955
78 BD*(1)N2-H3 0.001730762 - 0.451301765

Quote

THE MORE POWERFUL THE METHOD, THE MORE CATASTROPHIC THE ERRORS. -- M.D. KAMEN