WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)
Method	B3LYP
Stoichiometry	H4N2
Symmetry	C2V
Basis	6-311+G(2d,p)
RB3LYP Energy	-111.898615943 Hartree
Dipole Moment	3.1139 Debye
Server	class (397221)
CPU time	71 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	139.6454578	4.65807107796
b	24.2516034	0.80894641452
c	22.4991339	0.75049032421

Atom	Symbol	Charge
1	N	-0.423034
2	N	-0.423034
3	H	0.211517
4	H	0.211517
5	H	0.211517
6	H	0.211517

					Show all
Orbital	Symmetry	Occupancy	Spin	Energy ()	Actions
1	A1	2	-	-14.32745
2	B2	2	-	-14.32734
3	A1	2	-	-0.94861
4	B2	2	-	-0.76192
5	B1	2	-	-0.53043
6	A1	2	-	-0.48164
7	A2	2	-	-0.42246
8	A1	2	-	-0.33183
9	B2	2	-	-0.21671
10	A1	0	-	0.00563
11	B2	0	-	0.02768
12	B1	0	-	0.0648
13	A1	0	-	0.10705
14	A1	0	-	0.12092
15	A2	0	-	0.12198
16	B2	0	-	0.12602
17	B1	0	-	0.13003
18	B2	0	-	0.1888
19	A1	0	-	0.19224
20	B2	0	-	0.20904
21	A2	0	-	0.22179
22	B2	0	-	0.28181
23	B1	0	-	0.44981
24	A2	0	-	0.55336
25	A1	0	-	0.55597
26	B2	0	-	0.61664
27	B1	0	-	0.69295
28	A1	0	-	0.70206
29	B2	0	-	0.71992
30	A2	0	-	0.72115
31	A1	0	-	0.74107
32	B2	0	-	0.78578
33	B1	0	-	0.81291
34	A1	0	-	0.85291
35	A1	0	-	0.89629
36	B2	0	-	1.09467
37	A1	0	-	1.10657
38	A2	0	-	1.28954
39	B1	0	-	1.31832
40	B2	0	-	1.35841
41	B2	0	-	1.45666
42	A2	0	-	1.54752
43	A1	0	-	1.58912
44	B1	0	-	1.6152
45	A2	0	-	1.66414
46	B2	0	-	1.81364
47	A1	0	-	1.86652
48	B1	0	-	1.89158
49	B2	0	-	2.07819
50	A1	0	-	2.09502
51	A2	0	-	2.18871
52	B2	0	-	2.3462
53	B1	0	-	2.40582
54	A1	0	-	2.47146
55	B2	0	-	2.50035
56	A2	0	-	2.5346
57	B1	0	-	2.58051
58	A1	0	-	2.65418
59	A2	0	-	2.76064
60	B2	0	-	2.90291
61	A1	0	-	3.68254
62	A1	0	-	4.05233
63	B2	0	-	4.15747
64	B1	0	-	4.40662
65	A2	0	-	4.68658
66	A1	0	-	4.77116
67	B1	0	-	4.86978
68	B2	0	-	4.89864
69	A1	0	-	4.93245
70	B2	0	-	4.96043
71	B2	0	-	5.02244
72	B1	0	-	5.15599
73	A1	0	-	5.18531
74	A2	0	-	5.20418
75	B2	0	-	5.26102
76	A2	0	-	5.33717
77	B2	0	-	35.50205
78	A1	0	-	35.58441
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	N	-0.66831
2	N	-0.66831
3	H	0.33416
4	H	0.33416
5	H	0.33416
6	H	0.33416

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	N1 Cor(1S)	1.999565851	-	-14.173205298
2	N1 Val(2S)	1.469161726	-	-0.603096601
3	N1 Ryd(3S)	0.002799960	-	0.635969453
4	N1 Ryd(4S)	0.000480395	-	1.155366863
5	N1 Ryd(5S)	0.000000789	-	35.050718047
6	N1 Val(2p)	1.328882111	-	-0.186592064
7	N1 Ryd(3p)	0.002380828	-	0.463867744
8	N1 Ryd(4p)	0.000004205	-	1.058861672
9	N1 Ryd(5p)	0.000004655	-	3.775443416
10	N1 Val(2p)	1.089568929	-	-0.183524851
11	N1 Ryd(3p)	0.005102290	-	0.427666844
12	N1 Ryd(4p)	0.000072312	-	1.012133748
13	N1 Ryd(5p)	0.000031396	-	3.795643642
14	N1 Val(2p)	1.743486020	-	-0.222753917
15	N1 Ryd(3p)	0.010055568	-	0.411101962
16	N1 Ryd(4p)	0.000305931	-	1.007097081
17	N1 Ryd(5p)	0.000025805	-	3.515289948
18	N1 Ryd(3d)	0.000215880	-	1.357667008
19	N1 Ryd(4d)	0.000067085	-	4.864468902
20	N1 Ryd(3d)	0.005246595	-	1.587100652
21	N1 Ryd(4d)	0.000034188	-	4.960034949
22	N1 Ryd(3d)	0.002446255	-	1.339347571
23	N1 Ryd(4d)	0.000037853	-	4.827158354
24	N1 Ryd(3d)	0.002357428	-	1.611163564
25	N1 Ryd(4d)	0.000080422	-	4.993300645
26	N1 Ryd(3d)	0.005795181	-	1.236899161
27	N1 Ryd(4d)	0.000100890	-	4.764745841
28	N2 Cor(1S)	1.999565851	-	-14.173205298
29	N2 Val(2S)	1.469161726	-	-0.603096601
30	N2 Ryd(3S)	0.002799960	-	0.635969453
31	N2 Ryd(4S)	0.000480395	-	1.155366863
32	N2 Ryd(5S)	0.000000789	-	35.050718047
33	N2 Val(2p)	1.328882111	-	-0.186592064
34	N2 Ryd(3p)	0.002380828	-	0.463867744
35	N2 Ryd(4p)	0.000004205	-	1.058861672
36	N2 Ryd(5p)	0.000004655	-	3.775443417
37	N2 Val(2p)	1.089568929	-	-0.183524851
38	N2 Ryd(3p)	0.005102290	-	0.427666844
39	N2 Ryd(4p)	0.000072312	-	1.012133748
40	N2 Ryd(5p)	0.000031396	-	3.795643642
41	N2 Val(2p)	1.743486020	-	-0.222753917
42	N2 Ryd(3p)	0.010055568	-	0.411101962
43	N2 Ryd(4p)	0.000305931	-	1.007097081
44	N2 Ryd(5p)	0.000025805	-	3.515289948
45	N2 Ryd(3d)	0.000215880	-	1.357667008
46	N2 Ryd(4d)	0.000067085	-	4.864468902
47	N2 Ryd(3d)	0.005246595	-	1.587100652
48	N2 Ryd(4d)	0.000034188	-	4.960034949
49	N2 Ryd(3d)	0.002446255	-	1.339347571
50	N2 Ryd(4d)	0.000037853	-	4.827158354
51	N2 Ryd(3d)	0.002357428	-	1.611163564
52	N2 Ryd(4d)	0.000080422	-	4.993300645
53	N2 Ryd(3d)	0.005795181	-	1.236899161
54	N2 Ryd(4d)	0.000100890	-	4.764745841
55	H3 Val(1S)	0.663595055	-	0.060418091
56	H3 Ryd(2S)	0.001201779	-	0.483147093
57	H3 Ryd(3S)	0.000167929	-	2.340770570
58	H3 Ryd(2p)	0.000205971	-	2.491115459
59	H3 Ryd(2p)	0.000210060	-	2.106986308
60	H3 Ryd(2p)	0.000463933	-	2.114439321
61	H4 Val(1S)	0.663595055	-	0.060418091
62	H4 Ryd(2S)	0.001201779	-	0.483147093
63	H4 Ryd(3S)	0.000167929	-	2.340770570
64	H4 Ryd(2p)	0.000205971	-	2.491115459
65	H4 Ryd(2p)	0.000210060	-	2.106986308
66	H4 Ryd(2p)	0.000463933	-	2.114439321
67	H5 Val(1S)	0.663595055	-	0.060418091
68	H5 Ryd(2S)	0.001201779	-	0.483147093
69	H5 Ryd(3S)	0.000167929	-	2.340770570
70	H5 Ryd(2p)	0.000205971	-	2.491115459
71	H5 Ryd(2p)	0.000210060	-	2.106986308
72	H5 Ryd(2p)	0.000463933	-	2.114439321
73	H6 Val(1S)	0.663595055	-	0.060418091
74	H6 Ryd(2S)	0.001201779	-	0.483147093
75	H6 Ryd(3S)	0.000167929	-	2.340770570
76	H6 Ryd(2p)	0.000205971	-	2.491115459
77	H6 Ryd(2p)	0.000210060	-	2.106986308
78	H6 Ryd(2p)	0.000463933	-	2.114439321

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	BD(1)N1(N2) 1s(23.87%)p3.18(75.85%)d0.01(0.28%)	1.000135752	-	-0.253180547
2	BD(1)N2(N1) 2s(23.87%)p3.18(75.85%)d0.01(0.28%)	1.000135752	-	-0.253180547
3	BD(1)N1(H5) 1s(24.17%)p3.13(75.55%)d0.01(0.28%)	1.337669946	-	-0.287038092
4	BD(1)H5(N1) 5s(99.96%)p0.00(0.04%)	0.663845427	-	0.064432800
5	BD(1)N1(H6) 1s(24.17%)p3.13(75.55%)d0.01(0.28%)	1.337669946	-	-0.287038092
6	BD(1)H6(N1) 6s(99.96%)p0.00(0.04%)	0.663845427	-	0.064432800
7	BD(1)N2(H3) 2s(24.17%)p3.13(75.55%)d0.01(0.28%)	1.337669946	-	-0.287038092
8	BD(1)H3(N2) 3s(99.96%)p0.00(0.04%)	0.663845427	-	0.064432800
9	BD(1)N2(H4) 2s(24.17%)p3.13(75.55%)d0.01(0.28%)	1.337669946	-	-0.287038092
10	BD(1)H4(N2) 4s(99.96%)p0.00(0.04%)	0.663845427	-	0.064432800
11	CR(1)N1 s(100.00%)	1.999564771	-	-14.173117009
12	CR(1)N2 s(100.00%)	1.999564771	-	-14.173117009
13	LP(1)N1 s(27.86%)p2.58(71.88%)d0.01(0.26%)	1.987744825	-	-0.356757883
14	LP(1)N2 s(27.86%)p2.58(71.88%)d0.01(0.26%)	1.987744825	-	-0.356757883
15	RY*(1)N1 s(0.35%)p99.99(84.61%)d43.12(15.04%)	0.003322375	-	0.668498824
16	RY*(2)N1 s(0.00%)p1.00(78.21%)d0.28(21.79%)	0.001133710	-	0.794852452
17	RY*(3)N1 s(45.49%)p0.39(17.52%)d0.81(36.98%)	0.000941468	-	1.124828588
18	RY*(4)N1 s(22.49%)p3.01(67.79%)d0.43(9.71%)	0.000091746	-	0.823850091
19	RY*(5)N1 s(0.84%)p50.86(42.54%)d67.68(56.62%)	0.000036007	-	1.220483213
20	RY*(6)N1 s(0.00%)p1.00(99.96%)d0.00(0.04%)	-0.000000000	-	3.750583019
21	RY*(7)N1 s(19.39%)p1.00(19.38%)d3.16(61.24%)	0.000000000	-	1.619719624
22	RY*(8)N1 s(7.97%)p9.86(78.64%)d1.68(13.39%)	-0.000000000	-	0.799473448
23	RY*(9)N1 s(5.26%)p18.00(94.65%)d0.02(0.09%)	0.000000000	-	3.624743622
24	RY*(10)N1 s(99.98%)p0.00(0.01%)d0.00(0.01%)	-0.000000000	-	35.119650915
25	RY*(11)N1 s(0.42%)p99.99(60.05%)d94.15(39.53%)	-0.000000000	-	1.045647560
26	RY*(12)N1 s(0.20%)p99.99(98.89%)d4.56(0.91%)	-0.000000000	-	3.229350263
27	RY*(13)N1 s(0.00%)p1.00(19.02%)d4.26(80.98%)	-0.000000000	-	1.217785384
28	RY*(14)N1 s(0.00%)p1.00(1.56%)d63.05(98.44%)	-0.000000000	-	4.716657806
29	RY*(15)N1 s(0.00%)p1.00(1.02%)d96.84(98.98%)	-0.000000000	-	1.607879284
30	RY*(16)N1 s(0.00%)p1.00(0.67%)d99.99(99.33%)	-0.000000000	-	4.929628440
31	RY*(17)N1 s(80.22%)p0.23(18.43%)d0.02(1.35%)	-0.000000000	-	0.687189657
32	RY*(18)N1 s(0.01%)p1.00(1.15%)d85.69(98.84%)	0.000000000	-	4.772069776
33	RY*(19)N1 s(14.19%)p1.13(16.02%)d4.92(69.78%)	-0.000000000	-	1.411238238
34	RY*(20)N1 s(2.72%)p0.11(0.29%)d35.61(96.99%)	-0.000000000	-	4.821967322
35	RY*(21)N1 s(0.00%)p1.00(99.96%)d0.00(0.04%)	-0.000000000	-	1.046490284
36	RY*(22)N1 s(0.38%)p2.10(0.80%)d99.99(98.82%)	-0.000000000	-	4.806418153
37	RY*(1)N2 s(0.35%)p99.99(84.61%)d43.12(15.04%)	0.003322375	-	0.668498824
38	RY*(2)N2 s(0.00%)p1.00(78.21%)d0.28(21.79%)	0.001133710	-	0.794852452
39	RY*(3)N2 s(45.49%)p0.39(17.52%)d0.81(36.98%)	0.000941468	-	1.124828588
40	RY*(4)N2 s(22.49%)p3.01(67.79%)d0.43(9.71%)	0.000091746	-	0.823850091
41	RY*(5)N2 s(0.84%)p50.86(42.54%)d67.68(56.62%)	0.000036007	-	1.220483212
42	RY*(6)N2 s(0.00%)p1.00(99.96%)d0.00(0.04%)	-0.000000000	-	3.750583019
43	RY*(7)N2 s(19.39%)p1.00(19.38%)d3.16(61.24%)	0.000000000	-	1.619719625
44	RY*(8)N2 s(7.97%)p9.86(78.64%)d1.68(13.39%)	-0.000000000	-	0.799473448
45	RY*(9)N2 s(5.26%)p18.00(94.65%)d0.02(0.09%)	0.000000000	-	3.624743622
46	RY*(10)N2 s(99.98%)p0.00(0.01%)d0.00(0.01%)	-0.000000000	-	35.119650914
47	RY*(11)N2 s(0.42%)p99.99(60.05%)d94.15(39.53%)	-0.000000000	-	1.045647560
48	RY*(12)N2 s(0.20%)p99.99(98.89%)d4.56(0.91%)	-0.000000000	-	3.229350264
49	RY*(13)N2 s(0.00%)p1.00(19.02%)d4.26(80.98%)	-0.000000000	-	1.217785384
50	RY*(14)N2 s(0.00%)p1.00(1.56%)d63.05(98.44%)	0.000000000	-	4.716657806
51	RY*(15)N2 s(0.00%)p1.00(1.02%)d96.84(98.98%)	-0.000000000	-	1.607879284
52	RY*(16)N2 s(0.00%)p1.00(0.67%)d99.99(99.33%)	-0.000000000	-	4.929628440
53	RY*(17)N2 s(80.22%)p0.23(18.43%)d0.02(1.35%)	-0.000000000	-	0.687189657
54	RY*(18)N2 s(0.01%)p1.00(1.15%)d85.69(98.84%)	-0.000000000	-	4.772069776
55	RY*(19)N2 s(14.19%)p1.13(16.02%)d4.92(69.78%)	-0.000000000	-	1.411238237
56	RY*(20)N2 s(2.72%)p0.11(0.29%)d35.61(96.99%)	-0.000000000	-	4.821967322
57	RY*(21)N2 s(0.00%)p1.00(99.96%)d0.00(0.04%)	-0.000000000	-	1.046490284
58	RY*(22)N2 s(0.38%)p2.10(0.80%)d99.99(98.82%)	-0.000000000	-	4.806418153
59	RY*(1)H3 s(92.18%)p0.08(7.82%)	0.001301115	-	0.704394582
60	RY*(2)H3 s(15.45%)p5.47(84.55%)	0.000439432	-	1.947837104
61	RY*(3)H3 s(44.14%)p1.27(55.86%)	0.000181398	-	2.076061394
62	RY*(4)H3 s(44.44%)p1.25(55.56%)	0.000064111	-	2.180313405
63	RY*(5)H3 s(3.83%)p25.11(96.17%)	0.000013244	-	2.623837558
64	RY*(1)H4 s(92.18%)p0.08(7.82%)	0.001301115	-	0.704394582
65	RY*(2)H4 s(15.45%)p5.47(84.55%)	0.000439432	-	1.947837104
66	RY*(3)H4 s(44.14%)p1.27(55.86%)	0.000181398	-	2.076061394
67	RY*(4)H4 s(44.44%)p1.25(55.56%)	0.000064111	-	2.180313405
68	RY*(5)H4 s(3.83%)p25.11(96.17%)	0.000013244	-	2.623837558
69	RY*(1)H5 s(92.18%)p0.08(7.82%)	0.001301115	-	0.704394582
70	RY*(2)H5 s(15.45%)p5.47(84.55%)	0.000439432	-	1.947837104
71	RY*(3)H5 s(44.14%)p1.27(55.86%)	0.000181398	-	2.076061394
72	RY*(4)H5 s(44.44%)p1.25(55.56%)	0.000064111	-	2.180313405
73	RY*(5)H5 s(3.83%)p25.11(96.17%)	0.000013244	-	2.623837558
74	RY*(1)H6 s(92.18%)p0.08(7.82%)	0.001301115	-	0.704394582
75	RY*(2)H6 s(15.45%)p5.47(84.55%)	0.000439432	-	1.947837104
76	RY*(3)H6 s(44.14%)p1.27(55.86%)	0.000181398	-	2.076061394
77	RY*(4)H6 s(44.44%)p1.25(55.56%)	0.000064111	-	2.180313405
78	RY*(5)H6 s(3.83%)p25.11(96.17%)	0.000013244	-	2.623837558

					Show all
Orbital	Description	NHOs	Occupancy	Spin	Energy ()	Actions
1	BD(1)N1-N2	355, 356	1.997220769	-	-0.739746121
2	BD(1)N1-H5	357, 358	1.995157217	-	-0.630304334
3	BD(1)N1-H6	359, 360	1.995157217	-	-0.630304334
4	BD(1)N2-H3	361, 362	1.995157217	-	-0.630304334
5	BD(1)N2-H4	363, 364	1.995157217	-	-0.630304334
6	CR(1)N1	365	1.999564771	-	-14.173117009
7	CR(1)N2	366	1.999564771	-	-14.173117009
8	LP(1)N1	367	1.987744825	-	-0.356757883
9	LP(1)N2	368	1.987744825	-	-0.356757883
10	RY*(1)N1	369	0.003322375	-	0.668498824
11	RY*(2)N1	370	0.001133710	-	0.794852452
12	RY*(3)N1	371	0.000941468	-	1.124828588
13	RY*(4)N1	372	0.000091746	-	0.823850091
14	RY*(5)N1	373	0.000036007	-	1.220483213
15	RY*(6)N1	374	-0.000000000	-	3.750583019
16	RY*(7)N1	375	0.000000000	-	1.619719624
17	RY*(8)N1	376	-0.000000000	-	0.799473448
18	RY*(9)N1	377	0.000000000	-	3.624743622
19	RY*(10)N1	378	-0.000000000	-	35.119650915
20	RY*(11)N1	379	-0.000000000	-	1.045647560
21	RY*(12)N1	380	-0.000000000	-	3.229350263
22	RY*(13)N1	381	-0.000000000	-	1.217785384
23	RY*(14)N1	382	-0.000000000	-	4.716657806
24	RY*(15)N1	383	-0.000000000	-	1.607879284
25	RY*(16)N1	384	-0.000000000	-	4.929628440
26	RY*(17)N1	385	-0.000000000	-	0.687189657
27	RY*(18)N1	386	0.000000000	-	4.772069776
28	RY*(19)N1	387	-0.000000000	-	1.411238238
29	RY*(20)N1	388	-0.000000000	-	4.821967322
30	RY*(21)N1	389	-0.000000000	-	1.046490284
31	RY*(22)N1	390	-0.000000000	-	4.806418153
32	RY*(1)N2	391	0.003322375	-	0.668498824
33	RY*(2)N2	392	0.001133710	-	0.794852452
34	RY*(3)N2	393	0.000941468	-	1.124828588
35	RY*(4)N2	394	0.000091746	-	0.823850091
36	RY*(5)N2	395	0.000036007	-	1.220483212
37	RY*(6)N2	396	-0.000000000	-	3.750583019
38	RY*(7)N2	397	0.000000000	-	1.619719625
39	RY*(8)N2	398	-0.000000000	-	0.799473448
40	RY*(9)N2	399	0.000000000	-	3.624743622
41	RY*(10)N2	400	-0.000000000	-	35.119650914
42	RY*(11)N2	401	-0.000000000	-	1.045647560
43	RY*(12)N2	402	-0.000000000	-	3.229350264
44	RY*(13)N2	403	-0.000000000	-	1.217785384
45	RY*(14)N2	404	0.000000000	-	4.716657806
46	RY*(15)N2	405	-0.000000000	-	1.607879284
47	RY*(16)N2	406	-0.000000000	-	4.929628440
48	RY*(17)N2	407	-0.000000000	-	0.687189657
49	RY*(18)N2	408	-0.000000000	-	4.772069776
50	RY*(19)N2	409	-0.000000000	-	1.411238237
51	RY*(20)N2	410	-0.000000000	-	4.821967322
52	RY*(21)N2	411	-0.000000000	-	1.046490284
53	RY*(22)N2	412	-0.000000000	-	4.806418153
54	RY*(1)H3	413	0.001301115	-	0.704394582
55	RY*(2)H3	414	0.000439432	-	1.947837104
56	RY*(3)H3	415	0.000181398	-	2.076061394
57	RY*(4)H3	416	0.000064111	-	2.180313405
58	RY*(5)H3	417	0.000013244	-	2.623837558
59	RY*(1)H4	418	0.001301115	-	0.704394582
60	RY*(2)H4	419	0.000439432	-	1.947837104
61	RY*(3)H4	420	0.000181398	-	2.076061394
62	RY*(4)H4	421	0.000064111	-	2.180313405
63	RY*(5)H4	422	0.000013244	-	2.623837558
64	RY*(1)H5	423	0.001301115	-	0.704394582
65	RY*(2)H5	424	0.000439432	-	1.947837104
66	RY*(3)H5	425	0.000181398	-	2.076061394
67	RY*(4)H5	426	0.000064111	-	2.180313405
68	RY*(5)H5	427	0.000013244	-	2.623837558
69	RY*(1)H6	428	0.001301115	-	0.704394582
70	RY*(2)H6	429	0.000439432	-	1.947837104
71	RY*(3)H6	430	0.000181398	-	2.076061394
72	RY*(4)H6	431	0.000064111	-	2.180313405
73	RY*(5)H6	432	0.000013244	-	2.623837558
74	BD*(1)N1-N2		0.003050732	-	0.233385029
75	BD*(1)N1-H5		0.006358155	-	0.407699042
76	BD*(1)N1-H6		0.006358155	-	0.407699042
77	BD*(1)N2-H3		0.006358155	-	0.407699042
78	BD*(1)N2-H4		0.006358155	-	0.407699042

WHAT, THEN, IS TIME? IF NO ONE ASKS ME, I KNOW WHAT IT IS. IF I WISH TO EXPLAIN WHAT IT IS TO HIM WHO ASKS ME, I DO NOT KNOW. -- ST. AUGUSTINE (FIFTH CENTURY)