WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C3H3N
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-170.831552436 Hartree
Dipole Moment	3.8834 Debye
Server	batch (202778)
CPU time	3.8 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.108989
2	C	-0.288413
3	H	0.172398
4	H	0.181006
5	C	0.314724
6	N	-0.460184
7	H	0.189459

Molecular Orbitals

Display Range		- / 66
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-14.34109 Hartree
2	-	2	-10.24698 Hartree
3	-	2	-10.23461 Hartree
4	-	2	-10.23147 Hartree
5	-	2	-0.90828 Hartree
6	-	2	-0.81640 Hartree
7	-	2	-0.65888 Hartree
8	-	2	-0.53914 Hartree
9	-	2	-0.48196 Hartree
10	-	2	-0.41840 Hartree
11	-	2	-0.37852 Hartree
12	-	2	-0.36300 Hartree
13	-	2	-0.33519 Hartree
14	-	2	-0.28920 Hartree
15	-	0	-0.05637 Hartree
16	-	0	0.02484 Hartree
17	-	0	0.11258 Hartree
18	-	0	0.11503 Hartree
19	-	0	0.11835 Hartree
20	-	0	0.14516 Hartree
21	-	0	0.24520 Hartree
22	-	0	0.31441 Hartree
23	-	0	0.32679 Hartree
24	-	0	0.50123 Hartree
25	-	0	0.51836 Hartree
26	-	0	0.55054 Hartree
27	-	0	0.58383 Hartree
28	-	0	0.60895 Hartree
29	-	0	0.63418 Hartree
30	-	0	0.64038 Hartree
31	-	0	0.67249 Hartree
32	-	0	0.72521 Hartree
33	-	0	0.81175 Hartree
34	-	0	0.82396 Hartree
35	-	0	0.84252 Hartree
36	-	0	0.89412 Hartree
37	-	0	0.89947 Hartree
38	-	0	0.95483 Hartree
39	-	0	1.06902 Hartree
40	-	0	1.14659 Hartree
41	-	0	1.19561 Hartree
42	-	0	1.33513 Hartree
43	-	0	1.41736 Hartree
44	-	0	1.52251 Hartree
45	-	0	1.54158 Hartree
46	-	0	1.55464 Hartree
47	-	0	1.64604 Hartree
48	-	0	1.67165 Hartree
49	-	0	1.92827 Hartree
50	-	0	1.93679 Hartree
51	-	0	1.95835 Hartree
52	-	0	1.98169 Hartree
53	-	0	1.99387 Hartree
54	-	0	2.07640 Hartree
55	-	0	2.25245 Hartree
56	-	0	2.32244 Hartree
57	-	0	2.48201 Hartree
58	-	0	2.61852 Hartree
59	-	0	2.77907 Hartree
60	-	0	2.78660 Hartree
61	-	0	2.99045 Hartree
62	-	0	3.23505 Hartree
63	-	0	3.99749 Hartree
64	-	0	4.06893 Hartree
65	-	0	4.18921 Hartree
66	-	0	4.58574 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.34736
2	C	-0.33534
3	H	0.23032
4	H	0.23242
5	C	0.25539
6	N	-0.29924
7	H	0.26381

Natural Atomic Orbitals

Display Range		- / 66
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.998929560	-10.105742712 Hartree
2	C1 Val(2S)	0.995858454	-0.223043042 Hartree
3	C1 Ryd(3S)	0.001416826	1.142469045 Hartree
4	C1 Ryd(4S)	0.000037766	3.848797869 Hartree
5	C1 Val(2p)	1.163196250	-0.098723682 Hartree
6	C1 Ryd(3p)	0.002230693	0.724545601 Hartree
7	C1 Val(2p)	1.126497853	-0.088153012 Hartree
8	C1 Ryd(3p)	0.003849680	0.875822283 Hartree
9	C1 Val(2p)	1.051612222	-0.147849806 Hartree
10	C1 Ryd(3p)	0.000783123	0.592439575 Hartree
11	C1 Ryd(3d)	0.000998991	2.366048242 Hartree
12	C1 Ryd(3d)	0.000605387	1.867077360 Hartree
13	C1 Ryd(3d)	0.000226796	1.812336060 Hartree
14	C1 Ryd(3d)	0.000644411	2.358091655 Hartree
15	C1 Ryd(3d)	0.000472692	2.243127143 Hartree
16	C2 Cor(1S)	1.999160732	-10.094858513 Hartree
17	C2 Val(2S)	1.069087506	-0.258473622 Hartree
18	C2 Ryd(3S)	0.001011104	1.059225049 Hartree
19	C2 Ryd(4S)	0.000007702	3.905376334 Hartree
20	C2 Val(2p)	1.117608294	-0.074777866 Hartree
21	C2 Ryd(3p)	0.002874358	0.523539329 Hartree
22	C2 Val(2p)	1.221430136	-0.083450745 Hartree
23	C2 Ryd(3p)	0.003549481	0.897282560 Hartree
24	C2 Val(2p)	0.916725638	-0.144703511 Hartree
25	C2 Ryd(3p)	0.001050550	0.543601954 Hartree
26	C2 Ryd(3d)	0.000888962	2.238459486 Hartree
27	C2 Ryd(3d)	0.000701768	1.875484725 Hartree
28	C2 Ryd(3d)	0.000025108	1.649157646 Hartree
29	C2 Ryd(3d)	0.000657715	2.262855787 Hartree
30	C2 Ryd(3d)	0.000561799	2.110887755 Hartree
31	H3 Val(1S)	0.769093552	0.059324830 Hartree
32	H3 Ryd(2S)	0.000588444	0.570841240 Hartree
33	H4 Val(1S)	0.766952256	0.062721566 Hartree
34	H4 Ryd(2S)	0.000626584	0.576487871 Hartree
35	C5 Cor(1S)	1.999369623	-10.100985667 Hartree
36	C5 Val(2S)	0.849672467	-0.142010702 Hartree
37	C5 Ryd(3S)	0.006914724	1.127596425 Hartree
38	C5 Ryd(4S)	0.000219718	3.462347554 Hartree
39	C5 Val(2p)	0.935601120	-0.071283937 Hartree
40	C5 Ryd(3p)	0.006696663	0.647198643 Hartree
41	C5 Val(2p)	0.991559428	0.032318298 Hartree
42	C5 Ryd(3p)	0.015356951	0.709079831 Hartree
43	C5 Val(2p)	0.936433742	-0.098885158 Hartree
44	C5 Ryd(3p)	0.000310960	0.592850785 Hartree
45	C5 Ryd(3d)	0.000612266	2.670648091 Hartree
46	C5 Ryd(3d)	0.000240925	1.851965665 Hartree
47	C5 Ryd(3d)	0.000765418	2.267384087 Hartree
48	C5 Ryd(3d)	0.000686324	2.601784299 Hartree
49	C5 Ryd(3d)	0.000166473	2.131357571 Hartree
50	N6 Cor(1S)	1.999658570	-14.082263543 Hartree
51	N6 Val(2S)	1.595737348	-0.582101309 Hartree
52	N6 Ryd(3S)	0.004429317	1.819535200 Hartree
53	N6 Ryd(4S)	0.000002943	3.983962587 Hartree
54	N6 Val(2p)	1.156941108	-0.150301756 Hartree
55	N6 Ryd(3p)	0.000583196	0.812606081 Hartree
56	N6 Val(2p)	1.440026719	-0.172727203 Hartree
57	N6 Ryd(3p)	0.001965858	0.813420959 Hartree
58	N6 Val(2p)	1.085966769	-0.144321498 Hartree
59	N6 Ryd(3p)	0.000424711	0.791114972 Hartree
60	N6 Ryd(3d)	0.003984140	2.170882007 Hartree
61	N6 Ryd(3d)	0.000732817	1.762971066 Hartree
62	N6 Ryd(3d)	0.003394063	1.834892090 Hartree
63	N6 Ryd(3d)	0.004071059	2.087744518 Hartree
64	N6 Ryd(3d)	0.001317464	1.946401781 Hartree
65	H7 Val(1S)	0.735287559	0.070696834 Hartree
66	H7 Ryd(2S)	0.000907163	0.558041942 Hartree

Natural Hybrid Orbitals

Display Range		- / 66
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(39.43%)p1.54(60.54%)d0.00(0.03%)	1.031721556	-0.097217719 Hartree
2	BD(1)C2(C1) 2s(38.48%)p1.60(61.47%)d0.00(0.04%)	0.962716761	-0.057120373 Hartree
3	BD(2)C1(C2) 1s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.052365089	-0.148603907 Hartree
4	BD(2)C2(C1) 2s(0.00%)p1.00(99.92%)d0.00(0.08%)	0.918236186	-0.146385534 Hartree
5	BD(1)C1(C5) 1s(30.22%)p2.31(69.72%)d0.00(0.06%)	1.005938605	-0.113549453 Hartree
6	BD(1)C5(C1) 5s(52.88%)p0.89(47.08%)d0.00(0.04%)	1.006663509	-0.132971771 Hartree
7	BD(1)C1(H7) 1s(30.36%)p2.29(69.59%)d0.00(0.05%)	1.251288310	-0.180512996 Hartree
8	BD(1)H7(C1) 7s(100.00%)	0.735282365	0.072187972 Hartree
9	BD(1)C2(H3) 2s(30.61%)p2.27(69.33%)d0.00(0.06%)	1.222228506	-0.164951807 Hartree
10	BD(1)H3(C2) 3s(100.00%)	0.769092759	0.059897138 Hartree
11	BD(1)C2(H4) 2s(30.93%)p2.23(69.01%)d0.00(0.06%)	1.227749697	-0.168692426 Hartree
12	BD(1)H4(C2) 4s(100.00%)	0.766950978	0.063442452 Hartree
13	BD(1)C5(N6) 5s(47.18%)p1.12(52.80%)d0.00(0.03%)	0.854305288	0.064959398 Hartree
14	BD(1)N6(C5) 6s(45.59%)p1.19(54.06%)d0.01(0.35%)	1.150966714	-0.226663824 Hartree
15	BD(2)C5(N6) 5s(0.03%)p99.99(99.91%)d1.71(0.06%)	0.923448092	-0.099499459 Hartree
16	BD(2)N6(C5) 6s(0.00%)p1.00(99.61%)d0.00(0.38%)	1.084856114	-0.143059172 Hartree
17	BD(3)C5(N6) 5s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.936794323	-0.098426151 Hartree
18	BD(3)N6(C5) 6s(0.00%)p1.00(99.63%)d0.00(0.37%)	1.090174692	-0.143209901 Hartree
19	CR(1)C1 s(100.00%)p0.00(0.00%)	1.998930831	-10.106577762 Hartree
20	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999169175	-10.095044967 Hartree
21	CR(1)C5 s(100.00%)p0.00(0.00%)	1.999367592	-10.101152985 Hartree
22	CR(1)N6 s(100.00%)p0.00(0.00%)	1.999654457	-14.084064119 Hartree
23	LP(1)N6 s(54.49%)p0.83(45.45%)d0.00(0.06%)	1.970933094	-0.518848791 Hartree
24	RY*(1)C1 s(0.17%)p99.99(90.14%)d56.72(9.69%)	0.003918450	1.059058972 Hartree
25	RY*(2)C1 s(7.06%)p12.82(90.48%)d0.35(2.46%)	0.001451661	0.827960621 Hartree
26	RY*(3)C1 s(0.00%)p1.00(59.17%)d0.69(40.83%)	0.000862439	1.118245592 Hartree
27	RY*(4)C1 s(79.69%)p0.06(5.10%)d0.19(15.21%)	0.000671368	1.500284145 Hartree
28	RY*(5)C1 s(12.15%)p0.32(3.85%)d6.92(84.00%)	0.000160442	2.250855948 Hartree
29	RY*(6)C1 s(21.11%)p0.32(6.74%)d3.42(72.15%)	0.000038000	2.562266406 Hartree
30	RY*(7)C1 s(0.00%)p1.00(25.36%)d2.94(74.64%)	0.000000000	1.522824504 Hartree
31	RY*(8)C1 s(0.00%)p1.00(15.52%)d5.44(84.48%)	0.000000000	1.631536999 Hartree
32	RY*(9)C1 s(78.48%)p0.02(1.76%)d0.25(19.77%)	0.000005243	3.243543774 Hartree
33	RY*(10)C1 s(1.33%)p1.56(2.09%)d72.44(96.58%)	0.000008708	2.097127455 Hartree
34	RY*(1)C2 s(0.36%)p99.99(93.60%)d16.79(6.04%)	0.003645077	1.042646484 Hartree
35	RY*(2)C2 s(17.92%)p4.53(81.15%)d0.05(0.93%)	0.001260344	0.643314041 Hartree
36	RY*(3)C2 s(0.00%)p1.00(93.28%)d0.07(6.72%)	0.000266880	0.618691167 Hartree
37	RY*(4)C2 s(40.40%)p0.32(12.92%)d1.16(46.68%)	0.000050280	1.386112689 Hartree
38	RY*(5)C2 s(96.14%)p0.01(1.27%)d0.03(2.59%)	0.000002209	3.983493913 Hartree
39	RY*(6)C2 s(12.27%)p0.25(3.10%)d6.90(84.63%)	0.000002747	1.967000017 Hartree
40	RY*(7)C2 s(0.00%)p1.00(3.72%)d25.87(96.28%)	0.000000000	1.836957645 Hartree
41	RY*(8)C2 s(0.00%)p1.00(3.08%)d31.45(96.92%)	0.000000000	1.614277536 Hartree
42	RY*(9)C2 s(29.65%)p0.23(6.74%)d2.15(63.62%)	0.000004277	1.789541431 Hartree
43	RY*(10)C2 s(3.24%)p0.44(1.41%)d29.39(95.34%)	0.000008716	2.159766552 Hartree
44	RY*(1)H3 s(100.00%)	0.000589236	0.570268932 Hartree
45	RY*(1)H4 s(100.00%)	0.000627862	0.575766984 Hartree
46	RY*(1)C5 s(18.17%)p4.47(81.28%)d0.03(0.55%)	0.018156610	0.666428536 Hartree
47	RY*(2)C5 s(3.36%)p26.51(89.01%)d2.27(7.63%)	0.004306273	0.767260562 Hartree
48	RY*(3)C5 s(0.00%)p1.00(19.56%)d4.11(80.44%)	0.000956722	2.009752786 Hartree
49	RY*(4)C5 s(80.47%)p0.20(15.79%)d0.05(3.74%)	0.000472940	0.969656056 Hartree
50	RY*(5)C5 s(49.30%)p0.11(5.67%)d0.91(45.04%)	0.000109818	3.871396635 Hartree
51	RY*(6)C5 s(8.98%)p0.58(5.18%)d9.56(85.85%)	0.000015596	2.551805112 Hartree
52	RY*(7)C5 s(0.00%)p1.00(30.04%)d2.33(69.96%)	0.000000000	1.478008597 Hartree
53	RY*(8)C5 s(0.00%)p1.00(50.46%)d0.98(49.54%)	0.000000000	1.223980146 Hartree
54	RY*(9)C5 s(33.07%)p0.10(3.23%)d1.93(63.69%)	0.000008170	2.641676788 Hartree
55	RY*(10)C5 s(6.57%)p0.01(0.05%)d14.21(93.38%)	0.000001868	1.868491536 Hartree
56	RY*(1)N6 s(71.92%)p0.38(27.51%)d0.01(0.57%)	0.002151027	1.681043269 Hartree
57	RY*(2)N6 s(0.00%)p1.00(98.72%)d0.01(1.28%)	0.000343669	0.822522671 Hartree
58	RY*(3)N6 s(24.52%)p2.14(52.39%)d0.94(23.09%)	0.000128465	1.382543359 Hartree
59	RY*(4)N6 s(0.06%)p99.99(95.21%)d78.24(4.73%)	0.000024543	0.903715435 Hartree
60	RY*(5)N6 s(99.24%)p0.01(0.55%)d0.00(0.22%)	0.000000448	3.972960617 Hartree
61	RY*(6)N6 s(2.28%)p5.55(12.63%)d37.40(85.10%)	0.000001822	1.935881767 Hartree
62	RY*(7)N6 s(0.00%)p1.00(0.21%)d99.99(99.79%)	0.000000000	1.758454155 Hartree
63	RY*(8)N6 s(0.00%)p1.00(1.44%)d68.31(98.56%)	0.000000000	1.806889705 Hartree
64	RY*(9)N6 s(1.12%)p6.34(7.09%)d82.15(91.79%)	0.000000602	1.954345621 Hartree
65	RY*(10)N6 s(0.78%)p7.01(5.50%)d99.99(93.71%)	0.000000436	1.789305160 Hartree
66	RY*(1)H7 s(100.00%)	0.000912357	0.556550804 Hartree

Natural Bond Orbitals

Display Range		- / 66
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	84, 85	1.984852369	-0.776189241 Hartree
2	BD(2)C1-C2	86, 87	1.927796534	-0.305051242 Hartree
3	BD(1)C1-C5	88, 89	1.985550327	-0.742134526 Hartree
4	BD(1)C1-H7	90, 91	1.968494976	-0.556147293 Hartree
5	BD(1)C2-H3	92, 93	1.984968401	-0.555906392 Hartree
6	BD(1)C2-H4	94, 95	1.987089280	-0.556395900 Hartree
7	BD(1)C5-N6	96, 97	1.996190263	-1.043709030 Hartree
8	BD(2)C5-N6	98, 99	1.987419732	-0.340509101 Hartree
9	BD(3)C5-N6	100, 101	1.956065940	-0.338766660 Hartree
10	CR(1)C1	102	1.998930831	-10.106577762 Hartree
11	CR(1)C2	103	1.999169175	-10.095044967 Hartree
12	CR(1)C5	104	1.999367592	-10.101152985 Hartree
13	CR(1)N6	105	1.999654457	-14.084064119 Hartree
14	LP(1)N6	106	1.970933094	-0.518848791 Hartree
15	RY*(1)C1	107	0.003918450	1.059058972 Hartree
16	RY*(2)C1	108	0.001451661	0.827960621 Hartree
17	RY*(3)C1	109	0.000862439	1.118245592 Hartree
18	RY*(4)C1	110	0.000671368	1.500284145 Hartree
19	RY*(5)C1	111	0.000160442	2.250855948 Hartree
20	RY*(6)C1	112	0.000038000	2.562266406 Hartree
21	RY*(7)C1	113	0.000000000	1.522824504 Hartree
22	RY*(8)C1	114	0.000000000	1.631536999 Hartree
23	RY*(9)C1	115	0.000005243	3.243543774 Hartree
24	RY*(10)C1	116	0.000008708	2.097127455 Hartree
25	RY*(1)C2	117	0.003645077	1.042646484 Hartree
26	RY*(2)C2	118	0.001260344	0.643314041 Hartree
27	RY*(3)C2	119	0.000266880	0.618691167 Hartree
28	RY*(4)C2	120	0.000050280	1.386112689 Hartree
29	RY*(5)C2	121	0.000002209	3.983493913 Hartree
30	RY*(6)C2	122	0.000002747	1.967000017 Hartree
31	RY*(7)C2	123	0.000000000	1.836957645 Hartree
32	RY*(8)C2	124	0.000000000	1.614277536 Hartree
33	RY*(9)C2	125	0.000004277	1.789541431 Hartree
34	RY*(10)C2	126	0.000008716	2.159766552 Hartree
35	RY*(1)H3	127	0.000589236	0.570268932 Hartree
36	RY*(1)H4	128	0.000627862	0.575766984 Hartree
37	RY*(1)C5	129	0.018156610	0.666428536 Hartree
38	RY*(2)C5	130	0.004306273	0.767260562 Hartree
39	RY*(3)C5	131	0.000956722	2.009752786 Hartree
40	RY*(4)C5	132	0.000472940	0.969656056 Hartree
41	RY*(5)C5	133	0.000109818	3.871396635 Hartree
42	RY*(6)C5	134	0.000015596	2.551805112 Hartree
43	RY*(7)C5	135	0.000000000	1.478008597 Hartree
44	RY*(8)C5	136	0.000000000	1.223980146 Hartree
45	RY*(9)C5	137	0.000008170	2.641676788 Hartree
46	RY*(10)C5	138	0.000001868	1.868491536 Hartree
47	RY*(1)N6	139	0.002151027	1.681043269 Hartree
48	RY*(2)N6	140	0.000343669	0.822522671 Hartree
49	RY*(3)N6	141	0.000128465	1.382543359 Hartree
50	RY*(4)N6	142	0.000024543	0.903715435 Hartree
51	RY*(5)N6	143	0.000000448	3.972960617 Hartree
52	RY*(6)N6	144	0.000001822	1.935881767 Hartree
53	RY*(7)N6	145	0.000000000	1.758454155 Hartree
54	RY*(8)N6	146	0.000000000	1.806889705 Hartree
55	RY*(9)N6	147	0.000000602	1.954345621 Hartree
56	RY*(10)N6	148	0.000000436	1.789305160 Hartree
57	RY*(1)H7	149	0.000912357	0.556550804 Hartree
58	BD*(1)C1-C2		0.009585947	0.621851150 Hartree
59	BD*(2)C1-C2		0.042804741	0.010061800 Hartree
60	BD*(1)C1-C5		0.027051786	0.495613302 Hartree
61	BD*(1)C1-H7		0.018075699	0.447822268 Hartree
62	BD*(1)C2-H3		0.006352863	0.450851724 Hartree
63	BD*(1)C2-H4		0.007611395	0.451145926 Hartree
64	BD*(1)C5-N6		0.009081738	0.882004604 Hartree
65	BD*(2)C5-N6		0.020884475	0.097950469 Hartree
66	BD*(3)C5-N6		0.070903075	0.097130607 Hartree

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