WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C2H3N
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-132.678036398 Hartree
Dipole Moment	1.8841 Debye
Server	batch (114147)
CPU time	18.3 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	N	-0.837503
2	C	0.282447
3	C	-0.303550
4	H	0.177173
5	H	0.340716
6	H	0.340716

Molecular Orbitals

Display Range		- / 51
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-14.36322 Hartree
2	-	2	-10.20593 Hartree
3	-	2	-10.16321 Hartree
4	-	2	-0.92108 Hartree
5	-	2	-0.71548 Hartree
6	-	2	-0.55815 Hartree
7	-	2	-0.52277 Hartree
8	-	2	-0.48915 Hartree
9	-	2	-0.35064 Hartree
10	-	2	-0.26148 Hartree
11	-	2	-0.21616 Hartree
12	-	0	0.06226 Hartree
13	-	0	0.06507 Hartree
14	-	0	0.10709 Hartree
15	-	0	0.13882 Hartree
16	-	0	0.15590 Hartree
17	-	0	0.26792 Hartree
18	-	0	0.42876 Hartree
19	-	0	0.55091 Hartree
20	-	0	0.55172 Hartree
21	-	0	0.57304 Hartree
22	-	0	0.64086 Hartree
23	-	0	0.68685 Hartree
24	-	0	0.69963 Hartree
25	-	0	0.77362 Hartree
26	-	0	0.82838 Hartree
27	-	0	0.83414 Hartree
28	-	0	0.89045 Hartree
29	-	0	0.90083 Hartree
30	-	0	0.93720 Hartree
31	-	0	1.19895 Hartree
32	-	0	1.35509 Hartree
33	-	0	1.41730 Hartree
34	-	0	1.43130 Hartree
35	-	0	1.55596 Hartree
36	-	0	1.56784 Hartree
37	-	0	1.65891 Hartree
38	-	0	1.88242 Hartree
39	-	0	1.89312 Hartree
40	-	0	1.95555 Hartree
41	-	0	1.98956 Hartree
42	-	0	2.16661 Hartree
43	-	0	2.34499 Hartree
44	-	0	2.44248 Hartree
45	-	0	2.64665 Hartree
46	-	0	2.79055 Hartree
47	-	0	2.81257 Hartree
48	-	0	3.34975 Hartree
49	-	0	3.97113 Hartree
50	-	0	4.22594 Hartree
51	-	0	4.62200 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	N	-0.86562
2	C	0.13036
3	C	-0.33312
4	H	0.24343
5	H	0.41248
6	H	0.41248

Natural Atomic Orbitals

Display Range		- / 51
Orbital	Description	Occupancy	Energy	Actions
1	N1 Cor(1s)	1.999998955	-14.363189309 Hartree
2	N1 Val(2s)	1.375408763	-0.456276980 Hartree
3	N1 Ryd(3s)	0.000329918	1.633261428 Hartree
4	N1 Ryd(4s)	0.000020581	3.865413514 Hartree
5	N1 Val(2p)	1.308464404	-0.190600632 Hartree
6	N1 Ryd(3p)	0.002073703	0.818323251 Hartree
7	N1 Val(2p)	1.397095662	-0.216821219 Hartree
8	N1 Ryd(3p)	0.000833594	0.927710980 Hartree
9	N1 Val(2p)	1.770403092	-0.249088309 Hartree
10	N1 Ryd(3p)	0.004136551	0.773855094 Hartree
11	N1 Ryd(3d)	0.000640536	2.058401415 Hartree
12	N1 Ryd(3d)	0.001434540	1.902554837 Hartree
13	N1 Ryd(3d)	0.002016690	1.986053253 Hartree
14	N1 Ryd(3d)	0.001195879	2.304255002 Hartree
15	N1 Ryd(3d)	0.001568740	2.002545532 Hartree
16	C2 Cor(1s)	1.999996021	-10.205867185 Hartree
17	C2 Val(2s)	0.819882464	0.003861965 Hartree
18	C2 Ryd(3s)	0.000755399	1.293241461 Hartree
19	C2 Ryd(4s)	0.000085163	3.710343122 Hartree
20	C2 Val(2p)	1.012267523	0.121423354 Hartree
21	C2 Ryd(3p)	0.002981853	0.941685372 Hartree
22	C2 Val(2p)	1.041942247	-0.073025280 Hartree
23	C2 Ryd(3p)	0.002448145	0.620159216 Hartree
24	C2 Val(2p)	0.984020952	-0.064241916 Hartree
25	C2 Ryd(3p)	0.000860231	0.625895439 Hartree
26	C2 Ryd(3d)	0.001073064	2.247784440 Hartree
27	C2 Ryd(3d)	0.002264716	2.242563508 Hartree
28	C2 Ryd(3d)	0.000003321	1.753914369 Hartree
29	C2 Ryd(3d)	0.000744021	2.831720638 Hartree
30	C2 Ryd(3d)	0.000312744	2.136626706 Hartree
31	C3 Cor(1s)	1.999997204	-10.163210937 Hartree
32	C3 Val(2s)	1.000695578	-0.052634314 Hartree
33	C3 Ryd(3s)	0.000409681	2.066698763 Hartree
34	C3 Ryd(4s)	0.000061718	2.777465601 Hartree
35	C3 Val(2p)	1.218012387	0.087121116 Hartree
36	C3 Ryd(3p)	0.000366394	1.245398015 Hartree
37	C3 Val(2p)	0.962994430	-0.065171802 Hartree
38	C3 Ryd(3p)	0.000009203	0.608214738 Hartree
39	C3 Val(2p)	1.146084418	-0.070946676 Hartree
40	C3 Ryd(3p)	0.001056845	0.610262947 Hartree
41	C3 Ryd(3d)	0.000853039	2.028943345 Hartree
42	C3 Ryd(3d)	0.000823090	2.028298226 Hartree
43	C3 Ryd(3d)	0.000000452	1.769437938 Hartree
44	C3 Ryd(3d)	0.001291599	2.556306165 Hartree
45	C3 Ryd(3d)	0.000464072	2.044584845 Hartree
46	H4 Val(1s)	0.756399175	0.122054876 Hartree
47	H4 Ryd(2s)	0.000174088	0.573826014 Hartree
48	H5 Val(1s)	0.586195793	0.133568883 Hartree
49	H5 Ryd(2s)	0.001327799	0.594291699 Hartree
50	H6 Val(1s)	0.586195763	0.133568768 Hartree
51	H6 Ryd(2s)	0.001327798	0.594291792 Hartree

Natural Hybrid Orbitals

Display Range		- / 51
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)N1 s(100.00%)	1.999998955	-14.363189309 Hartree
2	CR(1)C2 s(100.00%)	1.999996021	-10.205867185 Hartree
3	CR(1)C3 s(100.00%)	1.999997204	-10.163210937 Hartree
4	LP(1)N1 s(14.19%)p6.04(85.72%)d0.01(0.09%)	1.864794709	-0.288810651 Hartree
5	BD(1)N1(C2) 1s(34.89%)p1.86(65.00%)d0.00(0.11%)	1.188889782	-0.224922664 Hartree
6	BD(1)C2(N1) 2s(43.69%)p1.29(56.23%)d0.00(0.09%)	0.814025963	-0.011501121 Hartree
7	BD(1)N1(H5) 1s(25.42%)p2.93(74.47%)d0.00(0.11%)	1.404299161	-0.294578872 Hartree
8	BD(1)H5(N1) 5s(100.00%)	0.586183685	0.136529793 Hartree
9	BD(1)N1(H6) 1s(25.42%)p2.93(74.47%)d0.00(0.11%)	1.404299218	-0.294578968 Hartree
10	BD(1)H6(N1) 6s(100.00%)	0.586183656	0.136529669 Hartree
11	BD(1)C2(C3) 2s(10.75%)p8.29(89.17%)d0.01(0.08%)	0.985842736	-0.014537142 Hartree
12	BD(1)C3(C2) 3s(11.68%)p7.56(88.24%)d0.01(0.08%)	1.113592293	-0.016868193 Hartree
13	BD(2)C2(C3) 2s(45.43%)p1.20(54.52%)d0.00(0.06%)	1.019607779	0.099913617 Hartree
14	BD(2)C3(C2) 3s(40.11%)p1.49(59.79%)d0.00(0.09%)	1.015626286	0.132626993 Hartree
15	BD(3)C2(C3) 2s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.042915036	-0.075185707 Hartree
16	BD(3)C3(C2) 3s(0.00%)p1.00(99.91%)d0.00(0.09%)	0.963850421	-0.061759177 Hartree
17	BD(1)C3(H4) 3s(48.05%)p1.08(51.87%)d0.00(0.08%)	1.238725430	-0.140389281 Hartree
18	BD(1)H4(C3) 4s(100.00%)	0.756397085	0.122940613 Hartree
19	RY(1)N1 s(5.88%)p14.07(82.71%)d1.94(11.41%)	0.002132035	0.867971194 Hartree
20	RY(2)N1 s(0.00%)p1.00(43.65%)d1.29(56.35%)	0.000846328	1.692727626 Hartree
21	RY(3)N1 s(35.54%)p1.67(59.37%)d0.14(5.09%)	0.000356725	1.491519786 Hartree
22	RY(4)N1 s(42.75%)p0.53(22.51%)d0.81(34.73%)	0.000004425	2.225053313 Hartree
23	RY(5)N1 s(0.00%)p1.00(56.22%)d0.78(43.78%)	0.000000000	1.331306972 Hartree
24	RY(6)N1 s(6.02%)p2.65(15.97%)d12.95(78.00%)	0.000000109	1.776314235 Hartree
25	RY(7)N1 s(48.13%)p0.03(1.52%)d1.05(50.35%)	0.000000155	2.919915594 Hartree
26	RY(8)N1 s(55.16%)p0.30(16.30%)d0.52(28.54%)	0.000000009	2.009823877 Hartree
27	RY(9)N1 s(0.00%)p1.00(0.29%)d99.99(99.71%)	0.000000000	1.944524938 Hartree
28	RY(10)N1 s(6.59%)p0.27(1.79%)d13.89(91.61%)	0.000000000	2.003320786 Hartree
29	RY(1)C2 s(0.00%)p1.00(74.92%)d0.33(25.08%)	0.002551741	1.020642095 Hartree
30	RY(2)C2 s(0.12%)p99.99(18.05%)d99.99(81.83%)	0.002462652	2.008158836 Hartree
31	RY(3)C2 s(21.79%)p3.26(71.04%)d0.33(7.17%)	0.001680270	1.339368631 Hartree
32	RY(4)C2 s(24.93%)p2.93(72.91%)d0.09(2.16%)	0.000553712	0.974812115 Hartree
33	RY(5)C2 s(6.43%)p0.75(4.82%)d13.80(88.75%)	0.000001554	2.952581350 Hartree
34	RY(6)C2 s(52.09%)p0.55(28.85%)d0.37(19.06%)	0.000000399	1.246358853 Hartree
35	RY(7)C2 s(0.00%)p1.00(25.03%)d2.99(74.97%)	0.000000000	1.849735285 Hartree
36	RY(8)C2 s(90.93%)p0.05(4.36%)d0.05(4.70%)	0.000000000	3.426645438 Hartree
37	RY(9)C2 s(0.00%)p1.00(0.10%)d99.99(99.90%)	0.000000000	1.753641074 Hartree
38	RY(10)C2 s(3.85%)p0.01(0.05%)d24.97(96.10%)	0.000000000	1.821319070 Hartree
39	RY(1)C3 s(11.22%)p7.80(87.53%)d0.11(1.25%)	0.000921768	0.897758794 Hartree
40	RY(2)C3 s(60.00%)p0.61(36.68%)d0.06(3.33%)	0.000356422	2.091780917 Hartree
41	RY(3)C3 s(95.43%)p0.00(0.24%)d0.05(4.33%)	0.000042114	2.720191840 Hartree
42	RY(4)C3 s(0.00%)p1.00(73.30%)d0.36(26.70%)	0.000006702	0.945566735 Hartree
43	RY(5)C3 s(2.20%)p1.55(3.42%)d42.85(94.38%)	0.000001379	2.709736480 Hartree
44	RY(6)C3 s(21.01%)p1.94(40.81%)d1.82(38.18%)	0.000000090	1.374524537 Hartree
45	RY(7)C3 s(0.00%)p1.00(26.77%)d2.74(73.23%)	0.000000000	1.688388127 Hartree
46	RY(8)C3 s(10.19%)p3.05(31.07%)d5.76(58.74%)	0.000000001	1.755461894 Hartree
47	RY(9)C3 s(0.00%)p1.00(0.02%)d99.99(99.98%)	0.000000000	1.769228532 Hartree
48	RY(10)C3 s(0.11%)p2.94(0.34%)d99.99(99.55%)	0.000000000	1.767730705 Hartree
49	RY(1)H4 s(100.00%)	0.000176178	0.572940277 Hartree
50	RY(1)H5 s(100.00%)	0.001339906	0.591330789 Hartree
51	RY(1)H6 s(100.00%)	0.001339905	0.591330892 Hartree

Natural Bond Orbitals

Display Range		- / 51
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)N1	170	1.999998955	-14.363189309 Hartree
2	CR(1)C2	171	1.999996021	-10.205867185 Hartree
3	CR(1)C3	172	1.999997204	-10.163210937 Hartree
4	LP(1)N1	173	1.864794709	-0.288810651 Hartree
5	BD(1)N1-C2	174, 175	1.993261824	-0.724302028 Hartree
6	BD(1)N1-H5	176, 177	1.978722887	-0.607657861 Hartree
7	BD(1)N1-H6	178, 179	1.978722912	-0.607657879 Hartree
8	BD(1)C2-C3	180, 181	1.990388263	-0.348128031 Hartree
9	BD(2)C2-C3	182, 183	1.989898665	-0.589285576 Hartree
10	BD(3)C2-C3	184, 185	1.979532675	-0.267614483 Hartree
11	BD(1)C3-H4	186, 187	1.989751772	-0.520933118 Hartree
12	BD*(1)N1-C2		0.009653921	0.487878243 Hartree
13	BD*(1)N1-H5		0.011759958	0.449608783 Hartree
14	BD*(1)N1-H6		0.011759962	0.449608580 Hartree
15	BD*(1)C2-C3		0.109046766	0.316722696 Hartree
16	BD*(2)C2-C3		0.045335400	0.821826187 Hartree
17	BD*(3)C2-C3		0.027232782	0.130669600 Hartree
18	BD*(1)C3-H4		0.005370744	0.503484450 Hartree
19	RY(1)N1	188	0.002132035	0.867971194 Hartree
20	RY(2)N1	189	0.000846328	1.692727626 Hartree
21	RY(3)N1	190	0.000356725	1.491519786 Hartree
22	RY(4)N1	191	0.000004425	2.225053313 Hartree
23	RY(5)N1	192	0.000000000	1.331306972 Hartree
24	RY(6)N1	193	0.000000109	1.776314235 Hartree
25	RY(7)N1	194	0.000000155	2.919915594 Hartree
26	RY(8)N1	195	0.000000009	2.009823877 Hartree
27	RY(9)N1	196	0.000000000	1.944524938 Hartree
28	RY(10)N1	197	0.000000000	2.003320786 Hartree
29	RY(1)C2	198	0.002551741	1.020642095 Hartree
30	RY(2)C2	199	0.002462652	2.008158836 Hartree
31	RY(3)C2	200	0.001680270	1.339368631 Hartree
32	RY(4)C2	201	0.000553712	0.974812115 Hartree
33	RY(5)C2	202	0.000001554	2.952581350 Hartree
34	RY(6)C2	203	0.000000399	1.246358853 Hartree
35	RY(7)C2	204	0.000000000	1.849735285 Hartree
36	RY(8)C2	205	0.000000000	3.426645438 Hartree
37	RY(9)C2	206	0.000000000	1.753641074 Hartree
38	RY(10)C2	207	0.000000000	1.821319070 Hartree
39	RY(1)C3	208	0.000921768	0.897758794 Hartree
40	RY(2)C3	209	0.000356422	2.091780917 Hartree
41	RY(3)C3	210	0.000042114	2.720191840 Hartree
42	RY(4)C3	211	0.000006702	0.945566735 Hartree
43	RY(5)C3	212	0.000001379	2.709736480 Hartree
44	RY(6)C3	213	0.000000090	1.374524537 Hartree
45	RY(7)C3	214	0.000000000	1.688388127 Hartree
46	RY(8)C3	215	0.000000001	1.755461894 Hartree
47	RY(9)C3	216	0.000000000	1.769228532 Hartree
48	RY(10)C3	217	0.000000000	1.767730705 Hartree
49	RY(1)H4	218	0.000176178	0.572940277 Hartree
50	RY(1)H5	219	0.001339906	0.591330789 Hartree
51	RY(1)H6	220	0.001339905	0.591330892 Hartree

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