WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C2H3N
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-132.711141898 Hartree
Dipole Moment	1.6251 Debye
Server	batch (114144)
CPU time	16.6 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	201.6246802	6.72547540205
b	9.6163901	0.32076824628
c	9.4355292	0.31473537603

Atom	Symbol	Charge
1	C	-0.486031
2	C	0.444697
3	N	-0.647400
4	H	0.327805
5	H	0.180464
6	H	0.180464

Display Range		- / 51
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-14.35294 Hartree
2	-	2	-10.25668 Hartree
3	-	2	-10.18858 Hartree
4	-	2	-0.93011 Hartree
5	-	2	-0.74872 Hartree
6	-	2	-0.56502 Hartree
7	-	2	-0.48541 Hartree
8	-	2	-0.45321 Hartree
9	-	2	-0.37699 Hartree
10	-	2	-0.33206 Hartree
11	-	2	-0.23482 Hartree
12	-	0	-0.00188 Hartree
13	-	0	0.03705 Hartree
14	-	0	0.10346 Hartree
15	-	0	0.13460 Hartree
16	-	0	0.20907 Hartree
17	-	0	0.28760 Hartree
18	-	0	0.31707 Hartree
19	-	0	0.53635 Hartree
20	-	0	0.55291 Hartree
21	-	0	0.59814 Hartree
22	-	0	0.60767 Hartree
23	-	0	0.65395 Hartree
24	-	0	0.67198 Hartree
25	-	0	0.73435 Hartree
26	-	0	0.85856 Hartree
27	-	0	0.85866 Hartree
28	-	0	0.89345 Hartree
29	-	0	0.89939 Hartree
30	-	0	0.92478 Hartree
31	-	0	1.03543 Hartree
32	-	0	1.14885 Hartree
33	-	0	1.42211 Hartree
34	-	0	1.46031 Hartree
35	-	0	1.49212 Hartree
36	-	0	1.62147 Hartree
37	-	0	1.65875 Hartree
38	-	0	1.67340 Hartree
39	-	0	1.94103 Hartree
40	-	0	1.94685 Hartree
41	-	0	2.14149 Hartree
42	-	0	2.14206 Hartree
43	-	0	2.20572 Hartree
44	-	0	2.37462 Hartree
45	-	0	2.66764 Hartree
46	-	0	2.80976 Hartree
47	-	0	2.86913 Hartree
48	-	0	3.17822 Hartree
49	-	0	3.95630 Hartree
50	-	0	4.14438 Hartree
51	-	0	4.49988 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.65469
2	C	0.37339
3	N	-0.62748
4	H	0.39284
5	H	0.25797
6	H	0.25797

Display Range		- / 51
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999996998	-10.188564111 Hartree
2	C1 Val(2s)	1.063437776	-0.130714436 Hartree
3	C1 Ryd(3s)	0.000272655	1.733175074 Hartree
4	C1 Ryd(4s)	0.000045735	3.313096756 Hartree
5	C1 Val(2p)	1.228904004	-0.122660786 Hartree
6	C1 Ryd(3p)	0.002539522	0.586295007 Hartree
7	C1 Val(2p)	1.112329769	-0.017296860 Hartree
8	C1 Ryd(3p)	0.001383553	0.548320564 Hartree
9	C1 Val(2p)	1.241102854	-0.064276188 Hartree
10	C1 Ryd(3p)	0.000720320	0.836379691 Hartree
11	C1 Ryd(3d)	0.001045687	1.947187827 Hartree
12	C1 Ryd(3d)	0.000005755	1.679883246 Hartree
13	C1 Ryd(3d)	0.000723937	2.239247073 Hartree
14	C1 Ryd(3d)	0.000965892	2.288605195 Hartree
15	C1 Ryd(3d)	0.001216898	2.129505526 Hartree
16	C2 Cor(1s)	1.999996335	-10.256646358 Hartree
17	C2 Val(2s)	0.854763089	-0.070570039 Hartree
18	C2 Ryd(3s)	0.001536945	1.278454791 Hartree
19	C2 Ryd(4s)	0.000157108	3.478017165 Hartree
20	C2 Val(2p)	0.949251873	-0.094444440 Hartree
21	C2 Ryd(3p)	0.002896314	0.591643642 Hartree
22	C2 Val(2p)	1.024444232	0.092710283 Hartree
23	C2 Ryd(3p)	0.007902281	0.727750699 Hartree
24	C2 Val(2p)	0.778057386	-0.091047470 Hartree
25	C2 Ryd(3p)	0.002363921	0.608246752 Hartree
26	C2 Ryd(3d)	0.002557603	2.287975744 Hartree
27	C2 Ryd(3d)	0.000014781	1.717441617 Hartree
28	C2 Ryd(3d)	0.001571760	2.254122806 Hartree
29	C2 Ryd(3d)	0.000867341	2.774125580 Hartree
30	C2 Ryd(3d)	0.000230993	2.096761472 Hartree
31	N3 Cor(1s)	1.999998172	-14.352912663 Hartree
32	N3 Val(2s)	1.456307090	-0.413476355 Hartree
33	N3 Ryd(3s)	0.001163406	1.745869947 Hartree
34	N3 Ryd(4s)	0.000052789	3.912008058 Hartree
35	N3 Val(2p)	1.534588903	-0.206315082 Hartree
36	N3 Ryd(3p)	0.003128106	0.879576149 Hartree
37	N3 Val(2p)	1.352288886	-0.162473895 Hartree
38	N3 Ryd(3p)	0.002822881	0.823943148 Hartree
39	N3 Val(2p)	1.266235905	-0.199006963 Hartree
40	N3 Ryd(3p)	0.000025663	0.774961685 Hartree
41	N3 Ryd(3d)	0.002905134	2.127996219 Hartree
42	N3 Ryd(3d)	0.001006482	1.706065570 Hartree
43	N3 Ryd(3d)	0.002116058	1.950888698 Hartree
44	N3 Ryd(3d)	0.003060163	2.322627060 Hartree
45	N3 Ryd(3d)	0.001777032	2.091696098 Hartree
46	H4 Val(1s)	0.605645496	0.106417557 Hartree
47	H4 Ryd(2s)	0.001510230	0.632082483 Hartree
48	H5 Val(1s)	0.741664707	0.098682619 Hartree
49	H5 Ryd(2s)	0.000367435	0.616035350 Hartree
50	H6 Val(1s)	0.741664707	0.098682619 Hartree
51	H6 Ryd(2s)	0.000367435	0.616035350 Hartree

Display Range		- / 51
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999996998	-10.188564111 Hartree
2	CR(1)C2 s(100.00%)	1.999996335	-10.256646358 Hartree
3	CR(1)N3 s(100.00%)	1.999998172	-14.352912663 Hartree
4	LP(1)N3 s(39.99%)p1.50(59.87%)d0.00(0.14%)	1.837288649	-0.349650095 Hartree
5	BD(1)C1(C2) 1s(32.77%)p2.05(67.13%)d0.00(0.10%)	0.990349853	0.028710449 Hartree
6	BD(1)C2(C1) 2s(51.17%)p0.95(48.78%)d0.00(0.05%)	1.038374122	-0.036975853 Hartree
7	BD(2)C1(C2) 1s(3.54%)p27.25(96.37%)d0.03(0.09%)	1.207236326	-0.109174424 Hartree
8	BD(2)C2(C1) 2s(3.80%)p25.32(96.11%)d0.03(0.10%)	0.950758944	-0.089616438 Hartree
9	BD(1)C1(H5) 1s(31.80%)p2.14(68.12%)d0.00(0.07%)	1.227494186	-0.117257361 Hartree
10	BD(1)H5(C1) 5s(100.00%)	0.741663441	0.099437545 Hartree
11	BD(1)C1(H6) 1s(31.80%)p2.14(68.12%)d0.00(0.07%)	1.227494186	-0.117257361 Hartree
12	BD(1)H6(C1) 6s(100.00%)	0.741663441	0.099437545 Hartree
13	BD(1)C2(N3) 2s(44.95%)p1.22(54.97%)d0.00(0.08%)	0.843677376	0.060708418 Hartree
14	BD(1)N3(C2) 3s(41.57%)p1.40(58.22%)d0.00(0.20%)	1.162767661	-0.170242326 Hartree
15	BD(2)C2(N3) 2s(0.00%)p1.00(99.84%)d0.00(0.16%)	0.778898071	-0.091124770 Hartree
16	BD(2)N3(C2) 3s(0.00%)p1.00(99.75%)d0.00(0.25%)	1.269347855	-0.198903495 Hartree
17	BD(1)N3(H4) 3s(18.39%)p4.43(81.42%)d0.01(0.19%)	1.354864086	-0.251424091 Hartree
18	BD(1)H4(N3) 4s(100.00%)	0.605635196	0.109034984 Hartree
19	RY(1)C1 s(1.05%)p93.35(97.61%)d1.28(1.34%)	0.001005789	0.614932329 Hartree
20	RY(2)C1 s(0.00%)p1.00(74.03%)d0.35(25.97%)	0.000895721	1.327987292 Hartree
21	RY(3)C1 s(63.15%)p0.50(31.26%)d0.09(5.59%)	0.000200004	1.485408124 Hartree
22	RY(4)C1 s(78.94%)p0.01(0.43%)d0.26(20.62%)	0.000017959	3.005108985 Hartree
23	RY(5)C1 s(2.34%)p4.87(11.38%)d36.94(86.28%)	0.000000002	1.815077242 Hartree
24	RY(6)C1 s(17.55%)p0.55(9.70%)d4.15(72.75%)	0.000000100	2.182750601 Hartree
25	RY(7)C1 s(0.00%)p1.00(0.15%)d99.99(99.85%)	0.000000000	1.677815094 Hartree
26	RY(8)C1 s(0.00%)p1.00(25.87%)d2.87(74.13%)	0.000000000	1.746782546 Hartree
27	RY(9)C1 s(7.62%)p2.06(15.67%)d10.07(76.71%)	0.000000232	2.066815389 Hartree
28	RY(10)C1 s(29.44%)p1.16(34.13%)d1.24(36.43%)	0.000000000	1.359048785 Hartree
29	RY(1)C2 s(9.38%)p8.12(76.16%)d1.54(14.46%)	0.007965782	0.930199486 Hartree
30	RY(2)C2 s(1.41%)p39.72(56.09%)d30.09(42.50%)	0.003413165	1.332072926 Hartree
31	RY(3)C2 s(0.00%)p1.00(74.97%)d0.33(25.03%)	0.003109777	1.009885272 Hartree
32	RY(4)C2 s(23.50%)p1.86(43.70%)d1.40(32.80%)	0.000415973	1.957741159 Hartree
33	RY(5)C2 s(0.59%)p0.07(0.04%)d99.99(99.37%)	0.000001912	3.232181835 Hartree
34	RY(6)C2 s(89.24%)p0.11(10.11%)d0.01(0.65%)	0.000000456	0.934098618 Hartree
35	RY(7)C2 s(75.11%)p0.19(13.95%)d0.15(10.93%)	0.000000050	3.108670357 Hartree
36	RY(8)C2 s(0.00%)p1.00(0.11%)d99.99(99.89%)	0.000000000	1.713531096 Hartree
37	RY(9)C2 s(0.00%)p1.00(25.08%)d2.99(74.92%)	0.000000000	1.856472107 Hartree
38	RY(10)C2 s(0.86%)p0.11(0.10%)d99.99(99.05%)	0.000000000	1.733344391 Hartree
39	RY(1)N3 s(12.48%)p6.35(79.24%)d0.66(8.28%)	0.002669321	1.000677746 Hartree
40	RY(2)N3 s(32.69%)p2.04(66.75%)d0.02(0.55%)	0.000503809	1.307833597 Hartree
41	RY(3)N3 s(0.00%)p1.00(72.18%)d0.39(27.82%)	0.000036254	1.007915333 Hartree
42	RY(4)N3 s(41.09%)p0.85(35.03%)d0.58(23.88%)	0.000000069	1.650410526 Hartree
43	RY(5)N3 s(74.51%)p0.05(3.78%)d0.29(21.72%)	0.000000000	3.486263409 Hartree
44	RY(6)N3 s(20.17%)p0.28(5.68%)d3.68(74.15%)	0.000000614	2.229598781 Hartree
45	RY(7)N3 s(0.00%)p1.00(0.17%)d99.99(99.83%)	0.000000000	1.707906931 Hartree
46	RY(8)N3 s(0.00%)p1.00(27.90%)d2.58(72.10%)	0.000000000	1.715990221 Hartree
47	RY(9)N3 s(17.10%)p0.33(5.60%)d4.52(77.31%)	0.000000172	2.349238466 Hartree
48	RY(10)N3 s(2.00%)p2.20(4.41%)d46.68(93.58%)	0.000000009	1.868745334 Hartree
49	RY(1)H4 s(100.00%)	0.001520529	0.629465056 Hartree
50	RY(1)H5 s(100.00%)	0.000368700	0.615280424 Hartree
51	RY(1)H6 s(100.00%)	0.000368700	0.615280424 Hartree

Display Range		- / 51
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	119	1.999996998	-10.188564111 Hartree
2	CR(1)C2	120	1.999996335	-10.256646358 Hartree
3	CR(1)N3	121	1.999998172	-14.352912663 Hartree
4	LP(1)N3	122	1.837288649	-0.349650095 Hartree
5	BD(1)C1-C2	123, 124	1.992555498	-0.637788253 Hartree
6	BD(2)C1-C2	125, 126	1.979253397	-0.314436553 Hartree
7	BD(1)C1-H5	127, 128	1.960411576	-0.490967788 Hartree
8	BD(1)C1-H6	129, 130	1.960411576	-0.490967788 Hartree
9	BD(1)C2-N3	131, 132	1.994897766	-0.817292652 Hartree
10	BD(2)C2-N3	133, 134	1.984146026	-0.346335889 Hartree
11	BD(1)N3-H4	135, 136	1.935521016	-0.572216216 Hartree
12	BD*(1)C1-C2		0.036168477	0.629522849 Hartree
13	BD*(2)C1-C2		0.178741873	0.115645691 Hartree
14	BD*(1)C1-H5		0.008746051	0.473147972 Hartree
15	BD*(1)C1-H6		0.008746051	0.473147972 Hartree
16	BD*(1)C2-N3		0.011547271	0.707758744 Hartree
17	BD*(2)C2-N3		0.064099900	0.056307624 Hartree
18	BD*(1)N3-H4		0.024978266	0.429827108 Hartree
19	RY(1)C1	137	0.001005789	0.614932329 Hartree
20	RY(2)C1	138	0.000895721	1.327987292 Hartree
21	RY(3)C1	139	0.000200004	1.485408124 Hartree
22	RY(4)C1	140	0.000017959	3.005108985 Hartree
23	RY(5)C1	141	0.000000002	1.815077242 Hartree
24	RY(6)C1	142	0.000000100	2.182750601 Hartree
25	RY(7)C1	143	0.000000000	1.677815094 Hartree
26	RY(8)C1	144	0.000000000	1.746782546 Hartree
27	RY(9)C1	145	0.000000232	2.066815389 Hartree
28	RY(10)C1	146	0.000000000	1.359048785 Hartree
29	RY(1)C2	147	0.007965782	0.930199486 Hartree
30	RY(2)C2	148	0.003413165	1.332072926 Hartree
31	RY(3)C2	149	0.003109777	1.009885272 Hartree
32	RY(4)C2	150	0.000415973	1.957741159 Hartree
33	RY(5)C2	151	0.000001912	3.232181835 Hartree
34	RY(6)C2	152	0.000000456	0.934098618 Hartree
35	RY(7)C2	153	0.000000050	3.108670357 Hartree
36	RY(8)C2	154	0.000000000	1.713531096 Hartree
37	RY(9)C2	155	0.000000000	1.856472107 Hartree
38	RY(10)C2	156	0.000000000	1.733344391 Hartree
39	RY(1)N3	157	0.002669321	1.000677746 Hartree
40	RY(2)N3	158	0.000503809	1.307833597 Hartree
41	RY(3)N3	159	0.000036254	1.007915333 Hartree
42	RY(4)N3	160	0.000000069	1.650410526 Hartree
43	RY(5)N3	161	0.000000000	3.486263409 Hartree
44	RY(6)N3	162	0.000000614	2.229598781 Hartree
45	RY(7)N3	163	0.000000000	1.707906931 Hartree
46	RY(8)N3	164	0.000000000	1.715990221 Hartree
47	RY(9)N3	165	0.000000172	2.349238466 Hartree
48	RY(10)N3	166	0.000000009	1.868745334 Hartree
49	RY(1)H4	167	0.001520529	0.629465056 Hartree
50	RY(1)H5	168	0.000368700	0.615280424 Hartree
51	RY(1)H6	169	0.000368700	0.615280424 Hartree

THE TRULY SUCCESSFUL PERFORMANCE OF RESEARCHES IN INORGANIC CHEMISTRY IS POSSIBLE ONLY TO ONE WHO IS NOT ONLY A THEORETICAL CHEMIST, BUT ALSO AN ACCOMPLISHED ANALYST AND, MOREOVER, NOT MERELY A PRACTICALLY TRAINED, MECHANICAL WORKER, BUT A THINKING CREATIVE ARTIST. -- CLEMENS WINKLER, BER. 33, 1697(1900)