WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C4H5(1-)
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-155.312430246 Hartree
Dipole Moment	8.3799 Debye
Server	default (2753800)
CPU time	12.1 sec

Rotational Constants

Molecular Orbitals

Display Range		- / 70
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-10.01810 Hartree
2	-	2	-10.01686 Hartree
3	-	2	-9.87292 Hartree
4	-	2	-9.84711 Hartree
5	-	2	-0.59451 Hartree
6	-	2	-0.46936 Hartree
7	-	2	-0.41031 Hartree
8	-	2	-0.28147 Hartree
9	-	2	-0.27447 Hartree
10	-	2	-0.20049 Hartree
11	-	2	-0.19121 Hartree
12	-	2	-0.18566 Hartree
13	-	2	0.02070 Hartree
14	-	2	0.02111 Hartree
15	-	2	0.03528 Hartree
16	-	0	0.25395 Hartree
17	-	0	0.30919 Hartree
18	-	0	0.31075 Hartree
19	-	0	0.31260 Hartree
20	-	0	0.32386 Hartree
21	-	0	0.35301 Hartree
22	-	0	0.40519 Hartree
23	-	0	0.41637 Hartree
24	-	0	0.43963 Hartree
25	-	0	0.63452 Hartree
26	-	0	0.68891 Hartree
27	-	0	0.71256 Hartree
28	-	0	0.72233 Hartree
29	-	0	0.74721 Hartree
30	-	0	0.80287 Hartree
31	-	0	0.81786 Hartree
32	-	0	0.90456 Hartree
33	-	0	0.93225 Hartree
34	-	0	0.93659 Hartree
35	-	0	1.01448 Hartree
36	-	0	1.01895 Hartree
37	-	0	1.03263 Hartree
38	-	0	1.04599 Hartree
39	-	0	1.06078 Hartree
40	-	0	1.10498 Hartree
41	-	0	1.11090 Hartree
42	-	0	1.14116 Hartree
43	-	0	1.26854 Hartree
44	-	0	1.46822 Hartree
45	-	0	1.54107 Hartree
46	-	0	1.62910 Hartree
47	-	0	1.63479 Hartree
48	-	0	1.79817 Hartree
49	-	0	1.85377 Hartree
50	-	0	1.87543 Hartree
51	-	0	1.93634 Hartree
52	-	0	2.05106 Hartree
53	-	0	2.09187 Hartree
54	-	0	2.18817 Hartree
55	-	0	2.22422 Hartree
56	-	0	2.24577 Hartree
57	-	0	2.27471 Hartree
58	-	0	2.32970 Hartree
59	-	0	2.43853 Hartree
60	-	0	2.48766 Hartree
61	-	0	2.50187 Hartree
62	-	0	2.68264 Hartree
63	-	0	2.79030 Hartree
64	-	0	2.97756 Hartree
65	-	0	3.02713 Hartree
66	-	0	3.52048 Hartree
67	-	0	4.30053 Hartree
68	-	0	4.38717 Hartree
69	-	0	4.48618 Hartree
70	-	0	4.87004 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.47375
2	C	-0.65018
3	H	0.17855
4	H	0.21753
5	H	0.21753
6	C	-0.48186
7	C	-0.41434
8	H	0.20326
9	H	0.20326

Natural Atomic Orbitals

Display Range		- / 70
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999290872	-9.883252907 Hartree
2	C1 Val(2S)	1.045444927	-0.044987455 Hartree
3	C1 Ryd(3S)	0.001085803	1.584888505 Hartree
4	C1 Ryd(4S)	0.000011978	4.486453626 Hartree
5	C1 Val(2p)	1.076653398	0.109759010 Hartree
6	C1 Ryd(3p)	0.000948783	0.801577185 Hartree
7	C1 Val(2p)	1.126424861	0.114208191 Hartree
8	C1 Ryd(3p)	0.001928302	0.717334577 Hartree
9	C1 Val(2p)	1.216427739	0.109608278 Hartree
10	C1 Ryd(3p)	0.001405058	0.980154120 Hartree
11	C1 Ryd(3d)	0.000921076	2.175058108 Hartree
12	C1 Ryd(3d)	0.000871811	2.271966544 Hartree
13	C1 Ryd(3d)	0.001030788	2.142294942 Hartree
14	C1 Ryd(3d)	0.000688371	2.458523029 Hartree
15	C1 Ryd(3d)	0.000613285	2.327153342 Hartree
16	C2 Cor(1S)	1.999461418	-9.888507894 Hartree
17	C2 Val(2S)	1.105828344	-0.092222956 Hartree
18	C2 Ryd(3S)	0.000315308	1.404161904 Hartree
19	C2 Ryd(4S)	0.000013245	4.368573492 Hartree
20	C2 Val(2p)	1.120000979	0.084701243 Hartree
21	C2 Ryd(3p)	0.000640602	0.699735882 Hartree
22	C2 Val(2p)	1.182173271	0.090029541 Hartree
23	C2 Ryd(3p)	0.000974024	0.846503027 Hartree
24	C2 Val(2p)	1.236486047	0.082513329 Hartree
25	C2 Ryd(3p)	0.000826499	0.781077315 Hartree
26	C2 Ryd(3d)	0.000343101	2.096379762 Hartree
27	C2 Ryd(3d)	0.001061199	2.233783070 Hartree
28	C2 Ryd(3d)	0.000266278	2.098548485 Hartree
29	C2 Ryd(3d)	0.001090486	2.349338744 Hartree
30	C2 Ryd(3d)	0.000700636	2.281144991 Hartree
31	H3 Val(1S)	0.818297600	0.213055605 Hartree
32	H3 Ryd(2S)	0.003151728	0.787544293 Hartree
33	H4 Val(1S)	0.780437433	0.241519058 Hartree
34	H4 Ryd(2S)	0.002028237	0.799969910 Hartree
35	H5 Val(1S)	0.780437433	0.241519058 Hartree
36	H5 Ryd(2S)	0.002028237	0.799969910 Hartree
37	C6 Cor(1S)	1.998763426	-9.729188839 Hartree
38	C6 Val(2S)	0.920553355	0.147264922 Hartree
39	C6 Ryd(3S)	0.006002460	1.062521254 Hartree
40	C6 Ryd(4S)	0.000022720	4.341635679 Hartree
41	C6 Val(2p)	1.205244757	0.186010781 Hartree
42	C6 Ryd(3p)	0.003177725	0.949174758 Hartree
43	C6 Val(2p)	1.118557387	0.241032290 Hartree
44	C6 Ryd(3p)	0.019599121	1.295946517 Hartree
45	C6 Val(2p)	1.205537304	0.184481721 Hartree
46	C6 Ryd(3p)	0.002383169	0.920061451 Hartree
47	C6 Ryd(3d)	0.000629155	2.401858614 Hartree
48	C6 Ryd(3d)	0.000011588	2.037331644 Hartree
49	C6 Ryd(3d)	0.000635220	2.411205489 Hartree
50	C6 Ryd(3d)	0.000561054	2.967208256 Hartree
51	C6 Ryd(3d)	0.000185140	2.366692829 Hartree
52	C7 Cor(1S)	1.999312907	-9.618059857 Hartree
53	C7 Val(2S)	1.471638109	0.018697709 Hartree
54	C7 Ryd(3S)	0.006008190	1.419638403 Hartree
55	C7 Ryd(4S)	0.000009316	4.205242118 Hartree
56	C7 Val(2p)	0.766681674	0.256677226 Hartree
57	C7 Ryd(3p)	0.000611697	0.893814765 Hartree
58	C7 Val(2p)	1.380576890	0.294390062 Hartree
59	C7 Ryd(3p)	0.007979927	0.859159662 Hartree
60	C7 Val(2p)	0.776079468	0.255912928 Hartree
61	C7 Ryd(3p)	0.000653043	0.894264473 Hartree
62	C7 Ryd(3d)	0.001633844	2.409633071 Hartree
63	C7 Ryd(3d)	0.000000179	2.082991914 Hartree
64	C7 Ryd(3d)	0.001632739	2.408796812 Hartree
65	C7 Ryd(3d)	0.001144414	2.707768795 Hartree
66	C7 Ryd(3d)	0.000381716	2.291251448 Hartree
67	H8 Val(1S)	0.794124641	0.249920332 Hartree
68	H8 Ryd(2S)	0.002616935	0.808189567 Hartree
69	H9 Val(1S)	0.794124641	0.249920332 Hartree
70	H9 Ryd(2S)	0.002616935	0.808189567 Hartree

Natural Hybrid Orbitals

Display Range		- / 70
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(26.17%)p2.82(73.79%)d0.00(0.04%)	0.983713238	0.079686104 Hartree
2	BD(1)C2(C1) 2s(28.15%)p2.55(71.82%)d0.00(0.03%)	1.020862515	0.062617437 Hartree
3	BD(1)C1(C6) 1s(26.09%)p2.83(73.87%)d0.00(0.04%)	1.068641674	0.104998548 Hartree
4	BD(1)C6(C1) 6s(42.16%)p1.37(57.80%)d0.00(0.04%)	0.952842278	0.125137406 Hartree
5	BD(1)C1(H8) 1s(23.88%)p3.18(76.05%)d0.00(0.07%)	1.208010144	0.060344812 Hartree
6	BD(1)H8(C1) 8s(100.00%)	0.794107566	0.252653807 Hartree
7	BD(1)C1(H9) 1s(23.88%)p3.18(76.05%)d0.00(0.07%)	1.208010144	0.060344812 Hartree
8	BD(1)H9(C1) 9s(100.00%)	0.794107566	0.252653807 Hartree
9	BD(1)C2(H3) 2s(22.94%)p3.36(76.99%)d0.00(0.07%)	1.186696992	0.043334292 Hartree
10	BD(1)H3(C2) 3s(100.00%)	0.818286057	0.215215435 Hartree
11	BD(1)C2(H4) 2s(24.45%)p3.09(75.48%)d0.00(0.06%)	1.219998781	0.036642183 Hartree
12	BD(1)H4(C2) 4s(100.00%)	0.780434042	0.242743879 Hartree
13	BD(1)C2(H5) 2s(24.45%)p3.09(75.48%)d0.00(0.06%)	1.219998781	0.036642183 Hartree
14	BD(1)H5(C2) 5s(100.00%)	0.780434042	0.242743879 Hartree
15	BD(1)C6(C7) 6s(57.65%)p0.73(42.31%)d0.00(0.04%)	1.092089381	0.263381083 Hartree
16	BD(1)C7(C6) 7s(45.78%)p1.18(54.12%)d0.00(0.11%)	0.908102785	0.418860607 Hartree
17	BD(2)C6(C7) 6s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.206271263	0.184003593 Hartree
18	BD(2)C7(C6) 7s(0.00%)p1.00(99.79%)d0.00(0.21%)	0.778361523	0.263627637 Hartree
19	BD(3)C6(C7) 6s(0.03%)p99.99(99.93%)d1.19(0.04%)	1.206450457	0.185025253 Hartree
20	BD(3)C7(C6) 7s(0.00%)p1.00(99.79%)d0.00(0.21%)	0.768915620	0.264299876 Hartree
21	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999290605	-9.883298382 Hartree
22	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999461345	-9.888190364 Hartree
23	CR(1)C6 s(100.00%)p0.00(0.00%)	1.998762738	-9.729456923 Hartree
24	CR(1)C7 s(100.00%)p0.00(0.00%)	1.999300484	-9.620402574 Hartree
25	LP(1)C7 s(54.19%)p0.84(45.78%)d0.00(0.03%)	1.957271877	-0.063968016 Hartree
26	RY*(1)C1 s(0.08%)p99.99(78.68%)d99.99(21.24%)	0.002159924	1.032565580 Hartree
27	RY*(2)C1 s(0.00%)p1.00(80.48%)d0.24(19.52%)	0.001626790	1.357384718 Hartree
28	RY*(3)C1 s(80.68%)p0.06(4.54%)d0.18(14.77%)	0.000992157	1.638743729 Hartree
29	RY*(4)C1 s(0.00%)p1.00(2.48%)d39.30(97.52%)	0.000581532	2.090335334 Hartree
30	RY*(5)C1 s(1.16%)p79.96(92.46%)d5.52(6.38%)	0.000454149	0.929414523 Hartree
31	RY*(6)C1 s(15.99%)p0.74(11.90%)d4.51(72.11%)	0.000168978	2.076975682 Hartree
32	RY*(7)C1 s(5.30%)p1.99(10.54%)d15.89(84.16%)	0.000092022	2.238938408 Hartree
33	RY*(8)C1 s(96.74%)p0.02(1.95%)d0.01(1.31%)	0.000002930	4.391735973 Hartree
34	RY*(9)C1 s(0.00%)p1.00(17.14%)d4.84(82.86%)	0.000000000	1.941855275 Hartree
35	RY*(10)C1 s(0.04%)p1.73(0.07%)d99.99(99.89%)	0.000002764	2.230713978 Hartree
36	RY*(1)C2 s(1.63%)p45.85(74.51%)d14.68(23.86%)	0.001226976	1.224090946 Hartree
37	RY*(2)C2 s(0.00%)p1.00(72.71%)d0.38(27.29%)	0.001052779	1.178791821 Hartree
38	RY*(3)C2 s(32.12%)p1.88(60.28%)d0.24(7.59%)	0.000589327	1.057288482 Hartree
39	RY*(4)C2 s(32.91%)p1.55(51.15%)d0.48(15.95%)	0.000139807	1.297038105 Hartree
40	RY*(5)C2 s(0.00%)p1.00(21.57%)d3.64(78.43%)	0.000076263	1.944170790 Hartree
41	RY*(6)C2 s(33.46%)p0.26(8.63%)d1.73(57.91%)	0.000077204	1.974135259 Hartree
42	RY*(7)C2 s(97.59%)p0.02(2.11%)d0.00(0.30%)	0.000000208	4.085856475 Hartree
43	RY*(8)C2 s(0.00%)p1.00(5.81%)d16.22(94.19%)	0.000000000	1.986035557 Hartree
44	RY*(9)C2 s(1.58%)p2.12(3.35%)d60.25(95.07%)	0.000000163	2.173671677 Hartree
45	RY*(10)C2 s(0.73%)p0.14(0.10%)d99.99(99.17%)	0.000000295	2.223635093 Hartree
46	RY*(1)H3 s(100.00%)	0.003163272	0.785384463 Hartree
47	RY*(1)H4 s(100.00%)	0.002031628	0.798745089 Hartree
48	RY*(1)H5 s(100.00%)	0.002031628	0.798745089 Hartree
49	RY*(1)C6 s(21.17%)p3.71(78.55%)d0.01(0.27%)	0.019022475	1.190158326 Hartree
50	RY*(2)C6 s(16.95%)p4.61(78.13%)d0.29(4.92%)	0.003497266	1.091424117 Hartree
51	RY*(3)C6 s(0.00%)p1.00(91.75%)d0.09(8.25%)	0.002290650	1.031398191 Hartree
52	RY*(4)C6 s(61.66%)p0.54(33.56%)d0.08(4.78%)	0.000585056	1.166757449 Hartree
53	RY*(5)C6 s(3.82%)p0.12(0.44%)d25.04(95.74%)	0.000032046	3.423132547 Hartree
54	RY*(6)C6 s(0.93%)p9.76(9.04%)d97.15(90.03%)	0.000004280	2.296876028 Hartree
55	RY*(7)C6 s(0.00%)p1.00(0.22%)d99.99(99.78%)	0.000005209	2.034928784 Hartree
56	RY*(8)C6 s(0.00%)p1.00(8.07%)d11.40(91.93%)	0.000000159	2.302749735 Hartree
57	RY*(9)C6 s(94.52%)p0.00(0.21%)d0.06(5.27%)	0.000009453	4.117708855 Hartree
58	RY*(10)C6 s(1.10%)p0.02(0.02%)d89.50(98.87%)	0.000000871	2.100012919 Hartree
59	RY*(1)C7 s(51.49%)p0.94(48.27%)d0.00(0.24%)	0.002270723	1.249830778 Hartree
60	RY*(2)C7 s(46.09%)p1.09(50.14%)d0.08(3.76%)	0.000102109	1.201101423 Hartree
61	RY*(3)C7 s(1.51%)p65.36(98.40%)d0.07(0.10%)	0.000010610	0.897628732 Hartree
62	RY*(4)C7 s(99.98%)p0.00(0.02%)d0.00(0.00%)	0.000001473	4.114968233 Hartree
63	RY*(5)C7 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000003410	0.889274341 Hartree
64	RY*(6)C7 s(0.01%)p15.88(0.21%)d99.99(99.77%)	0.000000639	2.406961320 Hartree
65	RY*(7)C7 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000153	2.082991851 Hartree
66	RY*(8)C7 s(0.00%)p1.00(0.21%)d99.99(99.79%)	0.000000342	2.406072299 Hartree
67	RY*(9)C7 s(0.73%)p3.36(2.47%)d99.99(96.80%)	0.000001791	2.614845696 Hartree
68	RY*(10)C7 s(0.22%)p3.65(0.80%)d99.99(98.98%)	0.000000572	2.254087325 Hartree
69	RY*(1)H8 s(100.00%)	0.002634010	0.805456093 Hartree
70	RY*(1)H9 s(100.00%)	0.002634010	0.805456093 Hartree

Natural Bond Orbitals

Display Range		- / 70
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	1, 2	1.988440513	-0.407591701 Hartree
2	BD(1)C1-C6	3, 4	1.983394342	-0.386266262 Hartree
3	BD(1)C1-H8	5, 6	1.981613073	-0.317921900 Hartree
4	BD(1)C1-H9	7, 8	1.981613073	-0.317921900 Hartree
5	BD(1)C2-H3	9, 10	1.992104216	-0.342244423 Hartree
6	BD(1)C2-H4	11, 12	1.991677921	-0.337035645 Hartree
7	BD(1)C2-H5	13, 14	1.991677921	-0.337035645 Hartree
8	BD(1)C6-C7	15, 16	1.991351087	-0.585793568 Hartree
9	BD(2)C6-C7	17, 18	1.974570256	0.020100615 Hartree
10	BD(3)C6-C7	19, 20	1.966217702	0.020737584 Hartree
11	CR(1)C1	21	1.999290605	-9.883298382 Hartree
12	CR(1)C2	22	1.999461345	-9.888190364 Hartree
13	CR(1)C6	23	1.998762738	-9.729456923 Hartree
14	CR(1)C7	24	1.999300483	-9.620402569 Hartree
15	LP(1)C7	25	1.957271876	-0.063968016 Hartree
16	RY*(1)C1	26	0.002159924	1.032565580 Hartree
17	RY*(2)C1	27	0.001626790	1.357384718 Hartree
18	RY*(3)C1	28	0.000992157	1.638743729 Hartree
19	RY*(4)C1	29	0.000581532	2.090335334 Hartree
20	RY*(5)C1	30	0.000454149	0.929414523 Hartree
21	RY*(6)C1	31	0.000168978	2.076975682 Hartree
22	RY*(7)C1	32	0.000092022	2.238938408 Hartree
23	RY*(8)C1	33	0.000002930	4.391735973 Hartree
24	RY*(9)C1	34	0.000000000	1.941855275 Hartree
25	RY*(10)C1	35	0.000002764	2.230713978 Hartree
26	RY*(1)C2	36	0.001226976	1.224090946 Hartree
27	RY*(2)C2	37	0.001052779	1.178791821 Hartree
28	RY*(3)C2	38	0.000589327	1.057288482 Hartree
29	RY*(4)C2	39	0.000139807	1.297038105 Hartree
30	RY*(5)C2	40	0.000076263	1.944170790 Hartree
31	RY*(6)C2	41	0.000077204	1.974135259 Hartree
32	RY*(7)C2	42	0.000000208	4.085856475 Hartree
33	RY*(8)C2	43	-0.000000000	1.986035557 Hartree
34	RY*(9)C2	44	0.000000163	2.173671677 Hartree
35	RY*(10)C2	45	0.000000295	2.223635093 Hartree
36	RY*(1)H3	46	0.003163272	0.785384463 Hartree
37	RY*(1)H4	47	0.002031628	0.798745089 Hartree
38	RY*(1)H5	48	0.002031628	0.798745089 Hartree
39	RY*(1)C6	49	0.019022475	1.190158326 Hartree
40	RY*(2)C6	50	0.003497266	1.091424117 Hartree
41	RY*(3)C6	51	0.002290650	1.031398191 Hartree
42	RY*(4)C6	52	0.000585056	1.166757449 Hartree
43	RY*(5)C6	53	0.000032046	3.423132547 Hartree
44	RY*(6)C6	54	0.000004280	2.296876028 Hartree
45	RY*(7)C6	55	0.000005209	2.034928784 Hartree
46	RY*(8)C6	56	0.000000159	2.302749735 Hartree
47	RY*(9)C6	57	0.000009453	4.117708855 Hartree
48	RY*(10)C6	58	0.000000871	2.100012919 Hartree
49	RY*(1)C7	59	0.002270723	1.249830778 Hartree
50	RY*(2)C7	60	0.000102109	1.201101423 Hartree
51	RY*(3)C7	61	0.000010610	0.897628732 Hartree
52	RY*(4)C7	62	0.000001473	4.114968233 Hartree
53	RY*(5)C7	63	0.000003410	0.889274341 Hartree
54	RY*(6)C7	64	0.000000639	2.406961320 Hartree
55	RY*(7)C7	65	0.000000153	2.082991851 Hartree
56	RY*(8)C7	66	0.000000342	2.406072299 Hartree
57	RY*(9)C7	67	0.000001791	2.614845696 Hartree
58	RY*(10)C7	68	0.000000572	2.254087325 Hartree
59	RY*(1)H8	69	0.002634010	0.805456093 Hartree
60	RY*(1)H9	70	0.002634010	0.805456093 Hartree
61	BD*(1)C1-C2		0.016135239	0.549895242 Hartree
62	BD*(1)C1-C6		0.038089608	0.616402215 Hartree
63	BD*(1)C1-H8		0.020504637	0.630920519 Hartree
64	BD*(1)C1-H9		0.020504637	0.630920519 Hartree
65	BD*(1)C2-H3		0.012878834	0.600794149 Hartree
66	BD*(1)C2-H4		0.008754902	0.616421708 Hartree
67	BD*(1)C2-H5		0.008754902	0.616421708 Hartree
68	BD*(1)C6-C7		0.008841079	1.268035258 Hartree
69	BD*(2)C6-C7		0.010062530	0.427530616 Hartree
70	BD*(3)C6-C7		0.009148375	0.428587545 Hartree

Quote