WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C2H3N
Symmetry	C3
Basis	6-31G(d)
RB3LYP Energy	-132.716572712 Hartree
Dipole Moment	3.6267 Debye
Server	batch (114148)
CPU time	17.3 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.333666
2	N	-0.200824
3	C	-0.052987
4	H	0.195826
5	H	0.195826
6	H	0.195826

Molecular Orbitals

Display Range		- / 51
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-14.36821 Hartree
2	-	2	-10.25894 Hartree
3	-	2	-10.21154 Hartree
4	-	2	-0.94795 Hartree
5	-	2	-0.77016 Hartree
6	-	2	-0.55565 Hartree
7	-	2	-0.47590 Hartree
8	-	2	-0.47590 Hartree
9	-	2	-0.33285 Hartree
10	-	2	-0.33285 Hartree
11	-	2	-0.29552 Hartree
12	-	0	0.03530 Hartree
13	-	0	0.03530 Hartree
14	-	0	0.09106 Hartree
15	-	0	0.15798 Hartree
16	-	0	0.15798 Hartree
17	-	0	0.15865 Hartree
18	-	0	0.35792 Hartree
19	-	0	0.40886 Hartree
20	-	0	0.50681 Hartree
21	-	0	0.50681 Hartree
22	-	0	0.61944 Hartree
23	-	0	0.61944 Hartree
24	-	0	0.64136 Hartree
25	-	0	0.79533 Hartree
26	-	0	0.79533 Hartree
27	-	0	0.84078 Hartree
28	-	0	0.87017 Hartree
29	-	0	0.87017 Hartree
30	-	0	0.88875 Hartree
31	-	0	1.05799 Hartree
32	-	0	1.35269 Hartree
33	-	0	1.39957 Hartree
34	-	0	1.39957 Hartree
35	-	0	1.52109 Hartree
36	-	0	1.52109 Hartree
37	-	0	1.56110 Hartree
38	-	0	1.88928 Hartree
39	-	0	1.88928 Hartree
40	-	0	1.95375 Hartree
41	-	0	1.95375 Hartree
42	-	0	2.07546 Hartree
43	-	0	2.19946 Hartree
44	-	0	2.19946 Hartree
45	-	0	2.47829 Hartree
46	-	0	2.75085 Hartree
47	-	0	2.75085 Hartree
48	-	0	3.25192 Hartree
49	-	0	3.88445 Hartree
50	-	0	4.08293 Hartree
51	-	0	4.45314 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.48785
2	N	-0.55781
3	C	0.28778
4	H	0.25263
5	H	0.25263
6	H	0.25263

Natural Atomic Orbitals

Display Range		- / 51
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999996416	-10.258917765 Hartree
2	C1 Val(2s)	1.097779509	-0.218309780 Hartree
3	C1 Ryd(3s)	0.000504947	1.248946419 Hartree
4	C1 Ryd(4s)	0.000017646	4.081345075 Hartree
5	C1 Val(2p)	1.258088620	-0.130534007 Hartree
6	C1 Ryd(3p)	0.001033622	0.583853997 Hartree
7	C1 Val(2p)	1.258088620	-0.130534319 Hartree
8	C1 Ryd(3p)	0.001033622	0.583849473 Hartree
9	C1 Val(2p)	0.864445855	-0.067171215 Hartree
10	C1 Ryd(3p)	0.001192038	0.427446728 Hartree
11	C1 Ryd(3d)	0.001029970	1.986119360 Hartree
12	C1 Ryd(3d)	0.000997733	1.934354879 Hartree
13	C1 Ryd(3d)	0.000997733	1.934353853 Hartree
14	C1 Ryd(3d)	0.001029970	1.986119786 Hartree
15	C1 Ryd(3d)	0.001618555	2.281564792 Hartree
16	N2 Cor(1s)	1.999999766	-14.368168481 Hartree
17	N2 Val(2s)	1.247585127	-0.388655344 Hartree
18	N2 Ryd(3s)	0.003268034	1.052426849 Hartree
19	N2 Ryd(4s)	0.000055501	4.026228045 Hartree
20	N2 Val(2p)	1.453681705	-0.231761100 Hartree
21	N2 Ryd(3p)	0.001966361	0.811016284 Hartree
22	N2 Val(2p)	1.453681705	-0.231761094 Hartree
23	N2 Ryd(3p)	0.001966361	0.811015796 Hartree
24	N2 Val(2p)	1.382870793	-0.229584010 Hartree
25	N2 Ryd(3p)	0.007372524	1.428217331 Hartree
26	N2 Ryd(3d)	0.000010431	1.708722544 Hartree
27	N2 Ryd(3d)	0.001198151	2.024067732 Hartree
28	N2 Ryd(3d)	0.001198151	2.024068098 Hartree
29	N2 Ryd(3d)	0.000010431	1.708722267 Hartree
30	N2 Ryd(3d)	0.002941429	2.943063168 Hartree
31	C3 Cor(1s)	1.999992369	-10.211297528 Hartree
32	C3 Val(2s)	1.582653147	-0.196791766 Hartree
33	C3 Ryd(3s)	0.006406238	0.872827562 Hartree
34	C3 Ryd(4s)	0.000014592	3.882916097 Hartree
35	C3 Val(2p)	0.546001072	-0.033314815 Hartree
36	C3 Ryd(3p)	0.000562927	0.582655811 Hartree
37	C3 Val(2p)	0.546001072	-0.033314900 Hartree
38	C3 Ryd(3p)	0.000562927	0.582654129 Hartree
39	C3 Val(2p)	1.018332728	0.155231068 Hartree
40	C3 Ryd(3p)	0.004626512	0.565249358 Hartree
41	C3 Ryd(3d)	0.000000012	1.764808877 Hartree
42	C3 Ryd(3d)	0.002495602	2.173091346 Hartree
43	C3 Ryd(3d)	0.002495602	2.173091281 Hartree
44	C3 Ryd(3d)	0.000000012	1.764807724 Hartree
45	C3 Ryd(3d)	0.002078742	2.574817573 Hartree
46	H4 Val(1s)	0.746505836	0.068606040 Hartree
47	H4 Ryd(2s)	0.000865871	0.601542885 Hartree
48	H5 Val(1s)	0.746505836	0.068606425 Hartree
49	H5 Ryd(2s)	0.000865871	0.601542435 Hartree
50	H6 Val(1s)	0.746505836	0.068606425 Hartree
51	H6 Ryd(2s)	0.000865871	0.601542435 Hartree

Natural Hybrid Orbitals

Display Range		- / 51
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999996416	-10.258917765 Hartree
2	CR(1)N2 s(100.00%)	1.999999766	-14.368168481 Hartree
3	CR(1)C3 s(100.00%)	1.999992369	-10.211297528 Hartree
4	LP(1)C3 s(70.93%)p0.41(29.04%)d0.00(0.03%)	1.973302835	-0.314358529 Hartree
5	BD(1)C1(N2) 1s(23.07%)p3.33(76.78%)d0.01(0.15%)	0.746014827	-0.034045495 Hartree
6	BD(1)N2(C1) 2s(45.28%)p1.21(54.64%)d0.00(0.08%)	1.272848501	-0.329274012 Hartree
7	BD(1)C1(H4) 1s(25.66%)p2.89(74.26%)d0.00(0.08%)	1.245817083	-0.161843869 Hartree
8	BD(1)H4(C1) 4s(100.00%)	0.746502467	0.069843794 Hartree
9	BD(1)C1(H5) 1s(25.66%)p2.89(74.26%)d0.00(0.08%)	1.245817083	-0.161844290 Hartree
10	BD(1)H5(C1) 5s(100.00%)	0.746502467	0.069844178 Hartree
11	BD(1)C1(H6) 1s(25.66%)p2.89(74.26%)d0.00(0.08%)	1.245817083	-0.161844290 Hartree
12	BD(1)H6(C1) 6s(100.00%)	0.746502467	0.069844178 Hartree
13	BD(1)N2(C3) 2s(54.50%)p0.83(45.35%)d0.00(0.15%)	1.363815001	-0.294000622 Hartree
14	BD(1)C3(N2) 3s(29.56%)p2.38(70.20%)d0.01(0.24%)	0.640051063	0.329705432 Hartree
15	BD(2)N2(C3) 2s(0.00%)p1.00(99.94%)d0.00(0.06%)	1.454638499	-0.231467170 Hartree
16	BD(2)C3(N2) 3s(0.00%)p1.00(99.54%)d0.00(0.46%)	0.548831635	-0.020126580 Hartree
17	BD(3)N2(C3) 2s(0.00%)p1.00(99.94%)d0.00(0.06%)	1.454638499	-0.231467177 Hartree
18	BD(3)C3(N2) 3s(0.00%)p1.00(99.54%)d0.00(0.46%)	0.548831635	-0.020126653 Hartree
19	RY(1)C1 s(0.00%)p1.00(54.68%)d0.83(45.32%)	0.001751538	1.251661487 Hartree
20	RY(2)C1 s(0.00%)p1.00(54.68%)d0.83(45.32%)	0.001751538	1.251657884 Hartree
21	RY(3)C1 s(15.29%)p5.53(84.58%)d0.01(0.13%)	0.000785384	0.484669278 Hartree
22	RY(4)C1 s(17.85%)p0.07(1.32%)d4.53(80.83%)	0.000103830	2.442956305 Hartree
23	RY(5)C1 s(80.87%)p0.17(13.91%)d0.06(5.22%)	0.000000075	1.154260504 Hartree
24	RY(6)C1 s(0.00%)p1.00(2.48%)d39.24(97.52%)	0.000000000	1.906691158 Hartree
25	RY(7)C1 s(0.00%)p1.00(44.61%)d1.24(55.39%)	0.000000000	1.327456680 Hartree
26	RY(8)C1 s(0.00%)p1.00(42.94%)d1.33(57.06%)	0.000000000	1.341354164 Hartree
27	RY(9)C1 s(0.00%)p1.00(0.82%)d99.99(99.18%)	0.000000000	1.920590971 Hartree
28	RY(10)C1 s(85.95%)p0.00(0.42%)d0.16(13.63%)	0.000000000	3.939684553 Hartree
29	RY(1)N2 s(22.02%)p3.54(77.88%)d0.00(0.10%)	0.006615114	1.315356488 Hartree
30	RY(2)N2 s(0.00%)p1.00(82.04%)d0.22(17.96%)	0.002218149	1.024697012 Hartree
31	RY(3)N2 s(0.00%)p1.00(82.04%)d0.22(17.96%)	0.002218149	1.024697801 Hartree
32	RY(4)N2 s(80.00%)p0.25(19.76%)d0.00(0.24%)	0.000814474	1.265114153 Hartree
33	RY(5)N2 s(70.79%)p0.01(0.90%)d0.40(28.31%)	0.000000307	3.963232396 Hartree
34	RY(6)N2 s(0.00%)p1.00(0.54%)d99.99(99.46%)	0.000000000	1.703067814 Hartree
35	RY(7)N2 s(0.00%)p1.00(17.65%)d4.66(82.35%)	0.000000000	1.813527074 Hartree
36	RY(8)N2 s(0.00%)p1.00(17.48%)d4.72(82.52%)	0.000000000	1.815747696 Hartree
37	RY(9)N2 s(0.00%)p1.00(0.37%)d99.99(99.63%)	0.000000000	1.705287479 Hartree
38	RY(10)N2 s(27.41%)p0.05(1.48%)d2.59(71.12%)	0.000000012	2.911267636 Hartree
39	RY(1)C3 s(35.80%)p1.51(54.21%)d0.28(9.99%)	0.000754370	1.038687819 Hartree
40	RY(2)C3 s(0.00%)p1.00(93.86%)d0.07(6.14%)	0.000227977	0.655730597 Hartree
41	RY(3)C3 s(0.00%)p1.00(93.86%)d0.07(6.14%)	0.000227977	0.655732184 Hartree
42	RY(4)C3 s(29.34%)p0.02(0.61%)d2.39(70.05%)	0.000003123	2.142943336 Hartree
43	RY(5)C3 s(99.53%)p0.00(0.13%)d0.00(0.34%)	0.000000023	3.499112349 Hartree
44	RY(6)C3 s(34.84%)p1.31(45.81%)d0.56(19.35%)	0.000000545	1.158159485 Hartree
45	RY(7)C3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.764796439 Hartree
46	RY(8)C3 s(0.00%)p1.00(6.60%)d14.14(93.40%)	0.000000000	2.086839176 Hartree
47	RY(9)C3 s(0.00%)p1.00(6.60%)d14.14(93.40%)	0.000000000	2.086839004 Hartree
48	RY(10)C3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.764795285 Hartree
49	RY(1)H4 s(100.00%)	0.000869240	0.600305130 Hartree
50	RY(1)H5 s(100.00%)	0.000869240	0.600304681 Hartree
51	RY(1)H6 s(100.00%)	0.000869240	0.600304681 Hartree

Natural Bond Orbitals

Display Range		- / 51
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	221	1.999996416	-10.258917765 Hartree
2	CR(1)N2	222	1.999999766	-14.368168481 Hartree
3	CR(1)C3	223	1.999992369	-10.211297528 Hartree
4	LP(1)C3	224	1.973302835	-0.314358529 Hartree
5	BD(1)C1-N2	225, 226	1.996337668	-0.729151052 Hartree
6	BD(1)C1-H4	227, 228	1.981951228	-0.516654195 Hartree
7	BD(1)C1-H5	229, 230	1.981951228	-0.516654328 Hartree
8	BD(1)C1-H6	231, 232	1.981951228	-0.516654328 Hartree
9	BD(1)N2-C3	233, 234	1.996910108	-0.834376799 Hartree
10	BD(2)N2-C3	235, 236	1.982292834	-0.354151508 Hartree
11	BD(3)N2-C3	237, 238	1.982292834	-0.354151556 Hartree
12	BD*(1)C1-N2		0.022525660	0.365831544 Hartree
13	BD*(1)C1-H4		0.010368321	0.424654120 Hartree
14	BD*(1)C1-H5		0.010368321	0.424654216 Hartree
15	BD*(1)C1-H6		0.010368321	0.424654216 Hartree
16	BD*(1)N2-C3		0.006955956	0.870081609 Hartree
17	BD*(2)N2-C3		0.021177300	0.102557758 Hartree
18	BD*(3)N2-C3		0.021177300	0.102557726 Hartree
19	RY(1)C1	239	0.001751538	1.251661487 Hartree
20	RY(2)C1	240	0.001751538	1.251657884 Hartree
21	RY(3)C1	241	0.000785384	0.484669278 Hartree
22	RY(4)C1	242	0.000103830	2.442956305 Hartree
23	RY(5)C1	243	0.000000075	1.154260504 Hartree
24	RY(6)C1	244	0.000000000	1.906691158 Hartree
25	RY(7)C1	245	0.000000000	1.327456680 Hartree
26	RY(8)C1	246	0.000000000	1.341354164 Hartree
27	RY(9)C1	247	0.000000000	1.920590971 Hartree
28	RY(10)C1	248	0.000000000	3.939684553 Hartree
29	RY(1)N2	249	0.006615114	1.315356488 Hartree
30	RY(2)N2	250	0.002218149	1.024697012 Hartree
31	RY(3)N2	251	0.002218149	1.024697801 Hartree
32	RY(4)N2	252	0.000814474	1.265114153 Hartree
33	RY(5)N2	253	0.000000307	3.963232396 Hartree
34	RY(6)N2	254	0.000000000	1.703067814 Hartree
35	RY(7)N2	255	0.000000000	1.813527074 Hartree
36	RY(8)N2	256	0.000000000	1.815747696 Hartree
37	RY(9)N2	257	0.000000000	1.705287479 Hartree
38	RY(10)N2	258	0.000000012	2.911267636 Hartree
39	RY(1)C3	259	0.000754370	1.038687819 Hartree
40	RY(2)C3	260	0.000227977	0.655730597 Hartree
41	RY(3)C3	261	0.000227977	0.655732184 Hartree
42	RY(4)C3	262	0.000003123	2.142943336 Hartree
43	RY(5)C3	263	0.000000023	3.499112349 Hartree
44	RY(6)C3	264	0.000000545	1.158159485 Hartree
45	RY(7)C3	265	0.000000000	1.764796439 Hartree
46	RY(8)C3	266	0.000000000	2.086839176 Hartree
47	RY(9)C3	267	0.000000000	2.086839004 Hartree
48	RY(10)C3	268	0.000000000	1.764795285 Hartree
49	RY(1)H4	269	0.000869240	0.600305130 Hartree
50	RY(1)H5	270	0.000869240	0.600304681 Hartree
51	RY(1)H6	271	0.000869240	0.600304681 Hartree

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