WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)
Method	B3LYP
Stoichiometry	H2N2
Symmetry	C2V
Basis	6-311+G(2d,p)
RB3LYP Energy	-110.647323693 Hartree
Dipole Moment	3.5881 Debye
Server	class (397217)
CPU time	68.8 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	332.9076187	11.10460286162
b	39.1167079	1.30479292778
c	35.0037596	1.16759973995

Atom	Symbol	Charge
1	N	-0.050747
2	N	-0.347290
3	H	0.199018
4	H	0.199018

					Show all
Orbital	Symmetry	Occupancy	Spin	Energy ()	Actions
1	A1	2	-	-14.43145
2	A1	2	-	-14.32617
3	A1	2	-	-1.05012
4	A1	2	-	-0.72611
5	B2	2	-	-0.57295
6	B1	2	-	-0.42225
7	A1	2	-	-0.40235
8	B2	2	-	-0.20981
9	B1	0	-	-0.0562
10	A1	0	-	-0.00509
11	B2	0	-	0.05383
12	A1	0	-	0.08105
13	B1	0	-	0.08664
14	A1	0	-	0.12054
15	A1	0	-	0.14753
16	B2	0	-	0.15681
17	B1	0	-	0.17008
18	B2	0	-	0.21192
19	A1	0	-	0.24691
20	A1	0	-	0.38171
21	A1	0	-	0.49367
22	B2	0	-	0.54152
23	A1	0	-	0.6425
24	B2	0	-	0.68771
25	B1	0	-	0.70156
26	A1	0	-	0.74826
27	A2	0	-	0.77675
28	B1	0	-	0.82099
29	B2	0	-	0.82493
30	A1	0	-	0.85596
31	A1	0	-	0.97134
32	B1	0	-	0.99122
33	A2	0	-	1.12144
34	A1	0	-	1.1686
35	B2	0	-	1.31958
36	A1	0	-	1.39967
37	B2	0	-	1.44041
38	B1	0	-	1.63524
39	A1	0	-	1.65625
40	B1	0	-	1.79912
41	B2	0	-	1.84815
42	A2	0	-	1.87515
43	A1	0	-	1.90703
44	A1	0	-	2.18541
45	B2	0	-	2.40022
46	A1	0	-	2.47232
47	A1	0	-	2.73841
48	B2	0	-	2.89389
49	B1	0	-	3.66078
50	B1	0	-	3.90474
51	B2	0	-	3.9885
52	A1	0	-	4.12653
53	A1	0	-	4.52189
54	B1	0	-	4.61869
55	B2	0	-	4.63248
56	A2	0	-	4.65439
57	A1	0	-	4.73633
58	A2	0	-	4.81888
59	A1	0	-	4.86856
60	B2	0	-	4.906
61	A1	0	-	4.92293
62	B1	0	-	5.03103
63	B2	0	-	5.18863
64	A1	0	-	5.95334
65	A1	0	-	35.35659
66	A1	0	-	35.63535
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	N	-0.37444
2	N	-0.23577
3	H	0.30510
4	H	0.30510

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	N1 Cor(1S)	1.999630240	-	-14.270408109
2	N1 Val(2S)	1.299087851	-	-0.611779942
3	N1 Ryd(4S)	0.011691003	-	0.762433357
4	N1 Ryd(3S)	0.000004490	-	0.523150802
5	N1 Ryd(5S)	0.000003676	-	35.199605624
6	N1 Val(2p)	1.420085401	-	-0.303258645
7	N1 Ryd(3p)	0.001684744	-	0.448800982
8	N1 Ryd(4p)	0.000069650	-	0.508096773
9	N1 Ryd(5p)	0.000055865	-	3.631733864
10	N1 Val(2p)	1.370627337	-	-0.271119346
11	N1 Ryd(4p)	0.000739276	-	0.698630711
12	N1 Ryd(3p)	0.001803911	-	0.695462595
13	N1 Ryd(5p)	0.000037113	-	4.112333011
14	N1 Val(2p)	1.253362143	-	-0.279041549
15	N1 Ryd(3p)	0.006105879	-	0.477359170
16	N1 Ryd(4p)	0.000365117	-	0.613701044
17	N1 Ryd(5p)	0.000053823	-	4.452339387
18	N1 Ryd(3d)	0.000000000	-	1.503796949
19	N1 Ryd(4d)	0.000000000	-	4.087075465
20	N1 Ryd(3d)	0.000856364	-	1.769301803
21	N1 Ryd(4d)	0.000000608	-	4.234319612
22	N1 Ryd(3d)	0.003982281	-	2.118970459
23	N1 Ryd(4d)	0.000089762	-	4.563788998
24	N1 Ryd(3d)	0.001620123	-	1.817753946
25	N1 Ryd(4d)	0.000069863	-	4.296879622
26	N1 Ryd(3d)	0.002410568	-	2.188852263
27	N1 Ryd(4d)	0.000001624	-	4.515745477
28	N2 Cor(1S)	1.999735958	-	-14.148383748
29	N2 Val(2S)	1.667536604	-	-0.601855401
30	N2 Ryd(3S)	0.016394512	-	0.562882770
31	N2 Ryd(4S)	0.000157311	-	1.447785350
32	N2 Ryd(5S)	0.000000013	-	34.742713665
33	N2 Val(2p)	0.572387597	-	-0.143331500
34	N2 Ryd(3p)	0.001733441	-	0.414558279
35	N2 Ryd(4p)	0.000000530	-	0.742157314
36	N2 Ryd(5p)	0.000043255	-	3.641356319
37	N2 Val(2p)	1.786417538	-	-0.183991011
38	N2 Ryd(3p)	0.011453234	-	0.454061701
39	N2 Ryd(4p)	0.000091548	-	0.759041218
40	N2 Ryd(5p)	0.000004603	-	3.749036769
41	N2 Val(2p)	1.163358215	-	-0.116402035
42	N2 Ryd(3p)	0.004826455	-	0.536102445
43	N2 Ryd(4p)	0.000411537	-	0.742531383
44	N2 Ryd(5p)	0.000063680	-	4.184299590
45	N2 Ryd(3d)	0.000000000	-	1.462221049
46	N2 Ryd(4d)	0.000000000	-	4.385448657
47	N2 Ryd(3d)	0.002317434	-	1.734883951
48	N2 Ryd(4d)	0.000007554	-	4.517911006
49	N2 Ryd(3d)	0.003077761	-	1.834301707
50	N2 Ryd(4d)	0.000129563	-	4.623093201
51	N2 Ryd(3d)	0.000069693	-	1.480639990
52	N2 Ryd(4d)	0.000002961	-	4.399551908
53	N2 Ryd(3d)	0.005536026	-	2.148949157
54	N2 Ryd(4d)	0.000009614	-	4.818247777
55	H3 Val(1S)	0.689043141	-	-0.009067193
56	H3 Ryd(2S)	0.004600372	-	0.610957646
57	H3 Ryd(3S)	0.000348886	-	1.856344855
58	H3 Ryd(2p)	0.000378778	-	1.776585511
59	H3 Ryd(2p)	0.000320440	-	2.552296088
60	H3 Ryd(2p)	0.000205705	-	2.325442691
61	H4 Val(1S)	0.689043141	-	-0.009067193
62	H4 Ryd(2S)	0.004600372	-	0.610957646
63	H4 Ryd(3S)	0.000348886	-	1.856344855
64	H4 Ryd(2p)	0.000378778	-	1.776585511
65	H4 Ryd(2p)	0.000320440	-	2.552296088
66	H4 Ryd(2p)	0.000205705	-	2.325442691

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	BD(1)N1(N2) 1s(0.00%)p1.00(99.94%)d0.00(0.06%)	1.422752632	-	-0.304409522
2	BD(1)N2(N1) 2s(0.00%)p1.00(99.60%)d0.00(0.40%)	0.576489812	-	-0.134198139
3	BD(2)N1(N2) 1s(41.56%)p1.40(58.24%)d0.00(0.20%)	1.132043520	-	-0.325531014
4	BD(2)N2(N1) 2s(29.62%)p2.36(69.87%)d0.02(0.52%)	0.867072311	-	-0.111176734
5	BD(1)N1(H3) 1s(29.47%)p2.39(70.39%)d0.00(0.14%)	1.404945767	-	-0.407759041
6	BD(1)H3(N1) 3s(99.95%)p0.00(0.05%)	0.688899050	-	0.007410875
7	BD(1)N1(H4) 1s(29.47%)p2.39(70.39%)d0.00(0.14%)	1.404945767	-	-0.407759041
8	BD(1)H4(N1) 4s(99.95%)p0.00(0.05%)	0.688899050	-	0.007410875
9	CR(1)N1 s(100.00%)	1.999630136	-	-14.270674790
10	CR(1)N2 s(100.00%)p0.00(0.00%)	1.999735365	-	-14.149050870
11	LP(1)N2 s(71.67%)p0.39(28.28%)d0.00(0.05%)	1.988542674	-	-0.574167011
12	LP(2)N2 s(0.00%)p1.00(99.83%)d0.00(0.17%)	1.794259681	-	-0.187940963
13	RY*(1)N1 s(0.00%)p1.00(45.20%)d1.21(54.80%)	0.005535931	-	1.602236638
14	RY*(2)N1 s(50.71%)p0.97(49.27%)d0.00(0.01%)	0.004508260	-	0.748054647
15	RY*(3)N1 s(22.65%)p0.98(22.21%)d2.43(55.14%)	0.000062061	-	1.423780577
16	RY*(4)N1 s(5.78%)p3.24(18.76%)d13.05(75.46%)	0.000014639	-	1.900671174
17	RY*(5)N1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	-0.000000000	-	0.507803399
18	RY*(6)N1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	-0.000000000	-	3.631790756
19	RY*(7)N1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	-	0.852288893
20	RY*(8)N1 s(0.00%)p1.00(54.31%)d0.84(45.69%)	-0.000000000	-	1.297451558
21	RY*(9)N1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	-	4.098500632
22	RY*(10)N1 s(26.65%)p1.16(30.98%)d1.59(42.37%)	0.000000000	-	1.192962126
23	RY*(11)N1 s(0.72%)p99.99(91.87%)d10.35(7.41%)	0.000000000	-	0.651302032
24	RY*(12)N1 s(1.38%)p62.67(86.24%)d9.00(12.39%)	-0.000000000	-	3.927246795
25	RY*(13)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	-	1.503796949
26	RY*(14)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	-	4.087075465
27	RY*(15)N1 s(0.00%)p1.00(0.06%)d99.99(99.94%)	-0.000000000	-	1.767825127
28	RY*(16)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	-0.000000000	-	4.234308172
29	RY*(17)N1 s(92.02%)p0.01(0.71%)d0.08(7.27%)	-0.000000000	-	0.651994324
30	RY*(18)N1 s(0.00%)p1.00(0.65%)d99.99(99.35%)	0.000000000	-	4.336152922
31	RY*(19)N1 s(99.25%)p0.00(0.04%)d0.01(0.71%)	0.000000000	-	34.920013820
32	RY*(20)N1 s(0.03%)p17.06(0.56%)d99.99(99.41%)	0.000000000	-	4.765324089
33	RY*(21)N1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	-	0.451676456
34	RY*(22)N1 s(0.29%)p0.65(0.19%)d99.99(99.52%)	0.000000000	-	4.648401179
35	RY*(1)N2 s(0.00%)p1.00(98.56%)d0.01(1.44%)	0.006914567	-	0.554240730
36	RY*(2)N2 s(74.29%)p0.34(24.98%)d0.01(0.73%)	0.002644923	-	0.504985227
37	RY*(3)N2 s(24.73%)p1.86(46.08%)d1.18(29.20%)	0.000101982	-	0.827054518
38	RY*(4)N2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	-0.000000000	-	0.407076857
39	RY*(5)N2 s(0.00%)p1.00(100.00%)	-0.000000000	-	0.742100069
40	RY*(6)N2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	-0.000000000	-	3.641470885
41	RY*(7)N2 s(73.71%)p0.00(0.03%)d0.36(26.27%)	0.000000692	-	2.056728714
42	RY*(8)N2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	-0.000000000	-	0.709229846
43	RY*(9)N2 s(0.00%)p1.00(100.00%)	0.000000000	-	3.757754476
44	RY*(10)N2 s(99.99%)p0.00(0.01%)d0.00(0.00%)	0.000000000	-	34.771420820
45	RY*(11)N2 s(3.79%)p24.88(94.30%)d0.50(1.91%)	0.000003710	-	0.635328726
46	RY*(12)N2 s(2.57%)p37.65(96.77%)d0.26(0.66%)	0.000000054	-	4.107097600
47	RY*(13)N2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	-	1.462221049
48	RY*(14)N2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	-	4.385448657
49	RY*(15)N2 s(0.00%)p1.00(0.40%)d99.99(99.60%)	-0.000000000	-	1.733188098
50	RY*(16)N2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	-0.000000000	-	4.517897599
51	RY*(17)N2 s(0.00%)p1.00(0.18%)d99.99(99.82%)	0.000000000	-	1.833590518
52	RY*(18)N2 s(0.00%)p1.00(1.43%)d68.93(98.57%)	0.000000000	-	4.568668979
53	RY*(19)N2 s(0.12%)p0.78(0.10%)d99.99(99.78%)	0.000000763	-	1.478489041
54	RY*(20)N2 s(0.12%)p0.19(0.02%)d99.99(99.85%)	0.000000010	-	4.397845789
55	RY*(21)N2 s(19.16%)p2.06(39.49%)d2.16(41.35%)	0.000000000	-	1.367102545
56	RY*(22)N2 s(0.23%)p0.37(0.09%)d99.99(99.68%)	0.000000095	-	4.885404485
57	RY*(1)H3 s(98.92%)p0.01(1.08%)	0.005123224	-	0.623382113
58	RY*(2)H3 s(90.28%)p0.11(9.72%)	0.000384109	-	1.955104594
59	RY*(3)H3 s(0.00%)p1.00(100.00%)	0.000378778	-	1.776585511
60	RY*(4)H3 s(2.63%)p36.98(97.37%)	0.000095702	-	2.127729436
61	RY*(5)H3 s(8.21%)p11.17(91.79%)	0.000016460	-	2.622347070
62	RY*(1)H4 s(98.92%)p0.01(1.08%)	0.005123224	-	0.623382113
63	RY*(2)H4 s(90.28%)p0.11(9.72%)	0.000384109	-	1.955104594
64	RY*(3)H4 s(0.00%)p1.00(100.00%)	0.000378778	-	1.776585511
65	RY*(4)H4 s(2.63%)p36.98(97.37%)	0.000095702	-	2.127729436
66	RY*(5)H4 s(8.21%)p11.17(91.79%)	0.000016460	-	2.622347070

					Show all
Orbital	Description	NHOs	Occupancy	Spin	Energy ()	Actions
1	BD(1)N1-N2	67, 68	1.999242444	-	-0.421423799
2	BD(2)N1-N2	69, 70	1.999051580	-	-1.056522704
3	BD(1)N1-H3	71, 72	1.992870908	-	-0.704991304
4	BD(1)N1-H4	73, 74	1.992870908	-	-0.704991304
5	CR(1)N1	75	1.999630136	-	-14.270674790
6	CR(1)N2	76	1.999735364	-	-14.149050862
7	LP(1)N2	77	1.988542673	-	-0.574167010
8	LP(2)N2	78	1.794259681	-	-0.187940963
9	RY*(1)N1	79	0.005535931	-	1.602236638
10	RY*(2)N1	80	0.004508260	-	0.748054647
11	RY*(3)N1	81	0.000062061	-	1.423780577
12	RY*(4)N1	82	0.000014639	-	1.900671174
13	RY*(5)N1	83	-0.000000000	-	0.507803399
14	RY*(6)N1	84	-0.000000000	-	3.631790756
15	RY*(7)N1	85	0.000000000	-	0.852288893
16	RY*(8)N1	86	-0.000000000	-	1.297451558
17	RY*(9)N1	87	0.000000000	-	4.098500632
18	RY*(10)N1	88	0.000000000	-	1.192962126
19	RY*(11)N1	89	0.000000000	-	0.651302032
20	RY*(12)N1	90	-0.000000000	-	3.927246795
21	RY*(13)N1	91	0.000000000	-	1.503796949
22	RY*(14)N1	92	0.000000000	-	4.087075465
23	RY*(15)N1	93	-0.000000000	-	1.767825127
24	RY*(16)N1	94	-0.000000000	-	4.234308172
25	RY*(17)N1	95	-0.000000000	-	0.651994324
26	RY*(18)N1	96	0.000000000	-	4.336152922
27	RY*(19)N1	97	0.000000000	-	34.920013820
28	RY*(20)N1	98	0.000000000	-	4.765324089
29	RY*(21)N1	99	-0.000000000	-	0.451676456
30	RY*(22)N1	100	0.000000000	-	4.648401179
31	RY*(1)N2	101	0.006914567	-	0.554240730
32	RY*(2)N2	102	0.002644923	-	0.504985227
33	RY*(3)N2	103	0.000101982	-	0.827054518
34	RY*(4)N2	104	-0.000000000	-	0.407076857
35	RY*(5)N2	105	-0.000000000	-	0.742100069
36	RY*(6)N2	106	-0.000000000	-	3.641470885
37	RY*(7)N2	107	0.000000692	-	2.056728714
38	RY*(8)N2	108	-0.000000000	-	0.709229846
39	RY*(9)N2	109	0.000000000	-	3.757754476
40	RY*(10)N2	110	0.000000000	-	34.771420820
41	RY*(11)N2	111	0.000003710	-	0.635328726
42	RY*(12)N2	112	0.000000054	-	4.107097600
43	RY*(13)N2	113	0.000000000	-	1.462221049
44	RY*(14)N2	114	0.000000000	-	4.385448657
45	RY*(15)N2	115	-0.000000000	-	1.733188098
46	RY*(16)N2	116	-0.000000000	-	4.517897599
47	RY*(17)N2	117	0.000000000	-	1.833590518
48	RY*(18)N2	118	0.000000000	-	4.568668979
49	RY*(19)N2	119	0.000000763	-	1.478489041
50	RY*(20)N2	120	0.000000010	-	4.397845789
51	RY*(21)N2	121	0.000000000	-	1.367102545
52	RY*(22)N2	122	0.000000095	-	4.885404485
53	RY*(1)H3	123	0.005123224	-	0.623382113
54	RY*(2)H3	124	0.000384109	-	1.955104594
55	RY*(3)H3	125	0.000378778	-	1.776585511
56	RY*(4)H3	126	0.000095702	-	2.127729436
57	RY*(5)H3	127	0.000016460	-	2.622347070
58	RY*(1)H4	128	0.005123224	-	0.623382113
59	RY*(2)H4	129	0.000384109	-	1.955104594
60	RY*(3)H4	130	0.000378778	-	1.776585511
61	RY*(4)H4	131	0.000095702	-	2.127729436
62	RY*(5)H4	132	0.000016460	-	2.622347070
63	BD*(1)N1-N2		0.000000000	-	-0.017183861
64	BD*(2)N1-N2		0.000064252	-	0.619814956
65	BD*(1)N1-H3		0.100973908	-	0.304643138
66	BD*(1)N1-H4		0.100973908	-	0.304643138

IF YOU WISH TO UNDERSTAND THE FRAGRANCE OF THE ROSE, OR THE TENACITY OF THE OAK; IF YOU ARE NOT SATISFIED UNTIL YOU KNOW THE SECRET PATHS BY WHICH THE SUNSHINE AND THE AIR ACHIEVE THESE WONDERS; IF YOU WISH TO SEE THE PATTERN WHICH UNDERLIES ONE LARGE FIELD OF HUMAN EXPERIENCE AND HUMAN MEASUREMENT, THEN TAKE UP CHEMISTRY. -- C. A. COULSON, 1973.