WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C2H3N
Symmetry	C3V
Basis	6-31G(d)
RB3LYP Energy	-132.754928467 Hartree
Dipole Moment	3.8135 Debye
Server	batch (114149)
CPU time	16.3 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	158.6593476	5.29230617269
b	9.1576891	0.30546762787
c	9.1576891	0.30546762787

Atom	Symbol	Charge
1	C	-0.520529
2	C	0.351246
3	N	-0.456303
4	H	0.208529
5	H	0.208529
6	H	0.208529

Display Range		- / 51
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1	2	-14.33316 Hartree
2	A1	2	-10.24051 Hartree
3	A1	2	-10.23174 Hartree
4	A1	2	-0.90254 Hartree
5	A1	2	-0.77678 Hartree
6	A1	2	-0.51683 Hartree
7	E	2	-0.46476 Hartree
8	E	2	-0.46476 Hartree
9	A1	2	-0.35826 Hartree
10	E	2	-0.32642 Hartree
11	E	2	-0.32642 Hartree
12	E	0	0.03663 Hartree
13	E	0	0.03663 Hartree
14	A1	0	0.08373 Hartree
15	E	0	0.16036 Hartree
16	E	0	0.16036 Hartree
17	A1	0	0.18457 Hartree
18	A1	0	0.28387 Hartree
19	E	0	0.52795 Hartree
20	E	0	0.52795 Hartree
21	A1	0	0.57767 Hartree
22	E	0	0.62743 Hartree
23	E	0	0.62743 Hartree
24	A1	0	0.68086 Hartree
25	A1	0	0.78871 Hartree
26	E	0	0.80853 Hartree
27	E	0	0.80853 Hartree
28	E	0	0.84938 Hartree
29	E	0	0.84938 Hartree
30	A1	0	0.88451 Hartree
31	A1	0	1.04702 Hartree
32	A1	0	1.37739 Hartree
33	E	0	1.40412 Hartree
34	E	0	1.40412 Hartree
35	E	0	1.52265 Hartree
36	E	0	1.52265 Hartree
37	A1	0	1.60077 Hartree
38	E	0	1.89017 Hartree
39	E	0	1.89017 Hartree
40	E	0	1.96235 Hartree
41	E	0	1.96235 Hartree
42	A1	0	2.14507 Hartree
43	E	0	2.20429 Hartree
44	E	0	2.20429 Hartree
45	A1	0	2.74283 Hartree
46	E	0	2.75240 Hartree
47	E	0	2.75240 Hartree
48	A1	0	3.17109 Hartree
49	A1	0	3.99360 Hartree
50	A1	0	4.10059 Hartree
51	A1	0	4.54761 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.77901
2	C	0.27138
3	N	-0.32161
4	H	0.27641
5	H	0.27641
6	H	0.27641

Display Range		- / 51
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999996705	-10.240485262 Hartree
2	C1 Val(2s)	1.132283970	-0.227647074 Hartree
3	C1 Ryd(3s)	0.000079358	2.072822174 Hartree
4	C1 Ryd(4s)	0.000012879	3.412419793 Hartree
5	C1 Val(2p)	1.276000263	-0.137851899 Hartree
6	C1 Ryd(3p)	0.000306813	0.610244789 Hartree
7	C1 Val(2p)	1.276000263	-0.137851899 Hartree
8	C1 Ryd(3p)	0.000306813	0.610244789 Hartree
9	C1 Val(2p)	1.089575072	-0.102381304 Hartree
10	C1 Ryd(3p)	0.000239331	0.469642992 Hartree
11	C1 Ryd(3d)	0.001035840	1.984784868 Hartree
12	C1 Ryd(3d)	0.000472022	1.878693322 Hartree
13	C1 Ryd(3d)	0.000472022	1.878693322 Hartree
14	C1 Ryd(3d)	0.001035840	1.984784868 Hartree
15	C1 Ryd(3d)	0.001190561	2.265066249 Hartree
16	C2 Cor(1s)	1.999995872	-10.231714335 Hartree
17	C2 Val(2s)	0.857388066	-0.084562610 Hartree
18	C2 Ryd(3s)	0.005629933	1.057104925 Hartree
19	C2 Ryd(4s)	0.000232040	3.619592405 Hartree
20	C2 Val(2p)	0.920673576	-0.095743341 Hartree
21	C2 Ryd(3p)	0.001904988	0.588107270 Hartree
22	C2 Val(2p)	0.920673576	-0.095743341 Hartree
23	C2 Ryd(3p)	0.001904988	0.588107270 Hartree
24	C2 Val(2p)	0.996472324	0.112309395 Hartree
25	C2 Ryd(3p)	0.019826960	0.711353243 Hartree
26	C2 Ryd(3d)	0.000007093	1.728787746 Hartree
27	C2 Ryd(3d)	0.001372136	2.246116945 Hartree
28	C2 Ryd(3d)	0.001372136	2.246116945 Hartree
29	C2 Ryd(3d)	0.000007093	1.728787746 Hartree
30	C2 Ryd(3d)	0.001161140	3.022778527 Hartree
31	N3 Cor(1s)	1.999997832	-14.332997482 Hartree
32	N3 Val(2s)	1.594149452	-0.367053315 Hartree
33	N3 Ryd(3s)	0.002006279	1.860454038 Hartree
34	N3 Ryd(4s)	0.000001778	3.939877081 Hartree
35	N3 Val(2p)	1.094778731	-0.139431199 Hartree
36	N3 Ryd(3p)	0.000194603	0.798963322 Hartree
37	N3 Val(2p)	1.094778731	-0.139431199 Hartree
38	N3 Ryd(3p)	0.000194603	0.798963322 Hartree
39	N3 Val(2p)	1.520684334	-0.137718149 Hartree
40	N3 Ryd(3p)	0.002053331	0.824039610 Hartree
41	N3 Ryd(3d)	0.000000040	1.765693405 Hartree
42	N3 Ryd(3d)	0.003814030	2.001713899 Hartree
43	N3 Ryd(3d)	0.003814030	2.001713899 Hartree
44	N3 Ryd(3d)	0.000000040	1.765693405 Hartree
45	N3 Ryd(3d)	0.005146386	2.613589322 Hartree
46	H4 Val(1s)	0.722992808	0.071496567 Hartree
47	H4 Ryd(2s)	0.000592567	0.609688188 Hartree
48	H5 Val(1s)	0.722992808	0.071496567 Hartree
49	H5 Ryd(2s)	0.000592567	0.609688188 Hartree
50	H6 Val(1s)	0.722992808	0.071496567 Hartree
51	H6 Ryd(2s)	0.000592567	0.609688188 Hartree

Display Range		- / 51
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999996705	-10.240485262 Hartree
2	CR(1)C2 s(100.00%)	1.999995872	-10.231714335 Hartree
3	CR(1)N3 s(100.00%)	1.999997832	-14.332997482 Hartree
4	LP(1)N3 s(54.20%)p0.84(45.74%)d0.00(0.06%)	1.969944642	-0.392618165 Hartree
5	BD(1)C1(C2) 1s(25.96%)p2.85(73.97%)d0.00(0.08%)	1.002792670	-0.092328730 Hartree
6	BD(1)C2(C1) 2s(52.67%)p0.90(47.27%)d0.00(0.06%)	1.008269390	-0.109291271 Hartree
7	BD(1)C1(H4) 1s(24.68%)p3.05(75.24%)d0.00(0.07%)	1.258278972	-0.165668847 Hartree
8	BD(1)H4(C1) 4s(100.00%)	0.722991827	0.072182988 Hartree
9	BD(1)C1(H5) 1s(24.68%)p3.05(75.24%)d0.00(0.07%)	1.258278972	-0.165668847 Hartree
10	BD(1)H5(C1) 5s(100.00%)	0.722991827	0.072182988 Hartree
11	BD(1)C1(H6) 1s(24.68%)p3.05(75.24%)d0.00(0.07%)	1.258278972	-0.165668847 Hartree
12	BD(1)H6(C1) 6s(100.00%)	0.722991827	0.072182988 Hartree
13	BD(1)C2(N3) 2s(47.27%)p1.11(52.65%)d0.00(0.08%)	0.852793710	0.152508305 Hartree
14	BD(1)N3(C2) 3s(45.78%)p1.18(53.88%)d0.01(0.34%)	1.153169114	-0.098824807 Hartree
15	BD(2)C2(N3) 2s(0.00%)p1.00(99.89%)d0.00(0.11%)	0.921935788	-0.095882861 Hartree
16	BD(2)N3(C2) 3s(0.00%)p1.00(99.65%)d0.00(0.35%)	1.098773898	-0.136912101 Hartree
17	BD(3)C2(N3) 2s(0.00%)p1.00(99.89%)d0.00(0.11%)	0.921935788	-0.095882861 Hartree
18	BD(3)N3(C2) 3s(0.00%)p1.00(99.65%)d0.00(0.35%)	1.098773898	-0.136912101 Hartree
19	RY(1)C1 s(0.00%)p1.00(48.67%)d1.05(51.33%)	0.000595460	1.340259138 Hartree
20	RY(2)C1 s(0.00%)p1.00(48.67%)d1.05(51.33%)	0.000595460	1.340259138 Hartree
21	RY(3)C1 s(36.26%)p1.68(61.08%)d0.07(2.66%)	0.000145797	0.884564631 Hartree
22	RY(4)C1 s(59.97%)p0.42(25.03%)d0.25(15.01%)	0.000044566	2.541936599 Hartree
23	RY(5)C1 s(47.59%)p0.07(3.12%)d1.04(49.29%)	0.000000001	2.983758804 Hartree
24	RY(6)C1 s(0.00%)p1.00(1.28%)d77.14(98.72%)	0.000000000	1.889561696 Hartree
25	RY(7)C1 s(0.00%)p1.00(50.14%)d0.99(49.86%)	0.000000000	1.239218836 Hartree
26	RY(8)C1 s(0.00%)p1.00(50.14%)d0.99(49.86%)	0.000000000	1.239218836 Hartree
27	RY(9)C1 s(0.00%)p1.00(1.28%)d77.14(98.72%)	0.000000000	1.889561696 Hartree
28	RY(10)C1 s(56.18%)p0.19(10.89%)d0.59(32.94%)	0.000000178	1.802660885 Hartree
29	RY(1)C2 s(16.69%)p4.99(83.22%)d0.01(0.08%)	0.019072578	0.674822166 Hartree
30	RY(2)C2 s(0.00%)p1.00(73.26%)d0.36(26.74%)	0.002022005	1.016834748 Hartree
31	RY(3)C2 s(0.00%)p1.00(73.26%)d0.36(26.74%)	0.002022005	1.016834748 Hartree
32	RY(4)C2 s(89.29%)p0.12(10.71%)d0.00(0.00%)	0.000572938	0.996630100 Hartree
33	RY(5)C2 s(0.17%)p0.42(0.07%)d99.99(99.75%)	0.000001694	3.025286646 Hartree
34	RY(6)C2 s(93.91%)p0.06(6.07%)d0.00(0.02%)	0.000000153	3.698619939 Hartree
35	RY(7)C2 s(0.00%)p1.00(0.26%)d99.99(99.74%)	0.000000000	1.726375449 Hartree
36	RY(8)C2 s(0.00%)p1.00(26.59%)d2.76(73.41%)	0.000000000	1.819941283 Hartree
37	RY(9)C2 s(0.00%)p1.00(26.59%)d2.76(73.41%)	0.000000000	1.819941283 Hartree
38	RY(10)C2 s(0.00%)p1.00(0.26%)d99.99(99.74%)	0.000000000	1.726375449 Hartree
39	RY(1)N3 s(62.49%)p0.57(35.75%)d0.03(1.76%)	0.000904752	1.642042341 Hartree
40	RY(2)N3 s(38.14%)p1.61(61.40%)d0.01(0.46%)	0.000022578	1.045918690 Hartree
41	RY(3)N3 s(0.00%)p1.00(88.25%)d0.13(11.75%)	0.000013506	0.881220900 Hartree
42	RY(4)N3 s(0.00%)p1.00(88.25%)d0.13(11.75%)	0.000013506	0.881220900 Hartree
43	RY(5)N3 s(86.35%)p0.03(2.89%)d0.12(10.76%)	0.000000002	3.785632704 Hartree
44	RY(6)N3 s(0.00%)p1.00(0.18%)d99.99(99.82%)	0.000000000	1.763870091 Hartree
45	RY(7)N3 s(0.00%)p1.00(11.92%)d7.39(88.08%)	0.000000000	1.918760536 Hartree
46	RY(8)N3 s(0.00%)p1.00(11.92%)d7.39(88.08%)	0.000000000	1.918760536 Hartree
47	RY(9)N3 s(0.00%)p1.00(0.18%)d99.99(99.82%)	0.000000000	1.763870091 Hartree
48	RY(10)N3 s(13.04%)p0.03(0.34%)d6.64(86.62%)	0.000000472	2.751037825 Hartree
49	RY(1)H4 s(100.00%)	0.000593548	0.609001767 Hartree
50	RY(1)H5 s(100.00%)	0.000593548	0.609001767 Hartree
51	RY(1)H6 s(100.00%)	0.000593548	0.609001767 Hartree

Display Range		- / 51
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	272	1.999996705	-10.240485262 Hartree
2	CR(1)C2	273	1.999995872	-10.231714335 Hartree
3	CR(1)N3	274	1.999997832	-14.332997482 Hartree
4	LP(1)N3	275	1.969944642	-0.392618165 Hartree
5	BD(1)C1-C2	276, 277	1.995593946	-0.630926412 Hartree
6	BD(1)C1-H4	278, 279	1.973390781	-0.513303383 Hartree
7	BD(1)C1-H5	280, 281	1.973390781	-0.513303383 Hartree
8	BD(1)C1-H6	282, 283	1.973390781	-0.513303383 Hartree
9	BD(1)C2-N3	284, 285	1.997009587	-0.841832968 Hartree
10	BD(2)C2-N3	286, 287	1.988371859	-0.336724448 Hartree
11	BD(3)C2-N3	288, 289	1.988371859	-0.336724448 Hartree
12	BD*(1)C1-C2		0.015468114	0.429306411 Hartree
13	BD*(1)C1-H4		0.007880018	0.419817524 Hartree
14	BD*(1)C1-H5		0.007880018	0.419817524 Hartree
15	BD*(1)C1-H6		0.007880018	0.419817524 Hartree
16	BD*(1)C2-N3		0.008953237	0.895516466 Hartree
17	BD*(2)C2-N3		0.032337827	0.103929485 Hartree
18	BD*(3)C2-N3		0.032337827	0.103929485 Hartree
19	RY(1)C1	290	0.000595460	1.340259138 Hartree
20	RY(2)C1	291	0.000595460	1.340259138 Hartree
21	RY(3)C1	292	0.000145797	0.884564631 Hartree
22	RY(4)C1	293	0.000044566	2.541936599 Hartree
23	RY(5)C1	294	0.000000001	2.983758804 Hartree
24	RY(6)C1	295	0.000000000	1.889561696 Hartree
25	RY(7)C1	296	0.000000000	1.239218836 Hartree
26	RY(8)C1	297	0.000000000	1.239218836 Hartree
27	RY(9)C1	298	0.000000000	1.889561696 Hartree
28	RY(10)C1	299	0.000000178	1.802660885 Hartree
29	RY(1)C2	300	0.019072578	0.674822166 Hartree
30	RY(2)C2	301	0.002022005	1.016834748 Hartree
31	RY(3)C2	302	0.002022005	1.016834748 Hartree
32	RY(4)C2	303	0.000572938	0.996630100 Hartree
33	RY(5)C2	304	0.000001694	3.025286646 Hartree
34	RY(6)C2	305	0.000000153	3.698619939 Hartree
35	RY(7)C2	306	0.000000000	1.726375449 Hartree
36	RY(8)C2	307	0.000000000	1.819941283 Hartree
37	RY(9)C2	308	0.000000000	1.819941283 Hartree
38	RY(10)C2	309	0.000000000	1.726375449 Hartree
39	RY(1)N3	310	0.000904752	1.642042341 Hartree
40	RY(2)N3	311	0.000022578	1.045918690 Hartree
41	RY(3)N3	312	0.000013506	0.881220900 Hartree
42	RY(4)N3	313	0.000013506	0.881220900 Hartree
43	RY(5)N3	314	0.000000002	3.785632704 Hartree
44	RY(6)N3	315	0.000000000	1.763870091 Hartree
45	RY(7)N3	316	0.000000000	1.918760536 Hartree
46	RY(8)N3	317	0.000000000	1.918760536 Hartree
47	RY(9)N3	318	0.000000000	1.763870091 Hartree
48	RY(10)N3	319	0.000000472	2.751037825 Hartree
49	RY(1)H4	320	0.000593548	0.609001767 Hartree
50	RY(1)H5	321	0.000593548	0.609001767 Hartree
51	RY(1)H6	322	0.000593548	0.609001767 Hartree

KNOWING HOW CONTENTED, FREE, AND JOYFUL IS LIFE IN THE REALMS OF SCIENCE, ONE FERVENTLY WISHES THAT MANY WOULD ENTER HER PORTALS. -- DMITRI IVANOVICH MENDELEEV "FIRST PRINCIPLES OF CHEMISTRY", LONGMANS, GREEN, AND CO. LONDON, 1891