WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C4H6
Symmetry	C2V
Basis	6-31G(d)
RB3LYP Energy	-155.985949614 Hartree
Dipole Moment	0.0852 Debye
Server	batch (40529)
CPU time	20.2 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.077532
2	C	-0.077532
3	C	-0.334456
4	H	0.140746
5	H	0.144341
6	H	0.126901
7	C	-0.334456
8	H	0.140746
9	H	0.144341
10	H	0.126901

Molecular Orbitals

Display Range		- / 72
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1	2	-10.19201 Hartree
2	B2	2	-10.19170 Hartree
3	B2	2	-10.18282 Hartree
4	A1	2	-10.18282 Hartree
5	A1	2	-0.79824 Hartree
6	B2	2	-0.72474 Hartree
7	A1	2	-0.61823 Hartree
8	B2	2	-0.52661 Hartree
9	A1	2	-0.48755 Hartree
10	A1	2	-0.43654 Hartree
11	B2	2	-0.41620 Hartree
12	B2	2	-0.35976 Hartree
13	A1	2	-0.34787 Hartree
14	B1	2	-0.31708 Hartree
15	A2	2	-0.22734 Hartree
16	B1	0	-0.03015 Hartree
17	A2	0	0.09644 Hartree
18	A1	0	0.10080 Hartree
19	A1	0	0.11474 Hartree
20	B2	0	0.15315 Hartree
21	B2	0	0.19206 Hartree
22	B2	0	0.20162 Hartree
23	A1	0	0.21005 Hartree
24	A1	0	0.30621 Hartree
25	B2	0	0.34058 Hartree
26	B2	0	0.43248 Hartree
27	A1	0	0.46727 Hartree
28	B1	0	0.52744 Hartree
29	A1	0	0.53214 Hartree
30	B2	0	0.58680 Hartree
31	A2	0	0.59539 Hartree
32	A1	0	0.62694 Hartree
33	B1	0	0.64103 Hartree
34	A1	0	0.67720 Hartree
35	B2	0	0.68958 Hartree
36	A2	0	0.69327 Hartree
37	A1	0	0.83377 Hartree
38	B2	0	0.86036 Hartree
39	B2	0	0.88106 Hartree
40	A1	0	0.89350 Hartree
41	A1	0	0.93011 Hartree
42	B2	0	0.95614 Hartree
43	B2	0	0.98677 Hartree
44	B2	0	1.05504 Hartree
45	A1	0	1.07754 Hartree
46	B2	0	1.18334 Hartree
47	A1	0	1.23865 Hartree
48	B1	0	1.34033 Hartree
49	B1	0	1.45809 Hartree
50	B2	0	1.48273 Hartree
51	A2	0	1.52123 Hartree
52	A2	0	1.65585 Hartree
53	B1	0	1.75242 Hartree
54	A1	0	1.77711 Hartree
55	A1	0	1.87979 Hartree
56	A1	0	1.96074 Hartree
57	B2	0	2.00785 Hartree
58	B2	0	2.10515 Hartree
59	A2	0	2.16310 Hartree
60	A1	0	2.21994 Hartree
61	B2	0	2.25182 Hartree
62	B1	0	2.27867 Hartree
63	B2	0	2.54168 Hartree
64	A2	0	2.55011 Hartree
65	A1	0	2.55363 Hartree
66	A1	0	2.62104 Hartree
67	B2	0	2.86559 Hartree
68	B2	0	3.07926 Hartree
69	A1	0	4.06614 Hartree
70	B2	0	4.14857 Hartree
71	A1	0	4.20074 Hartree
72	B2	0	4.48274 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.26208
2	C	-0.26208
3	C	-0.40147
4	H	0.21087
5	H	0.22138
6	H	0.23129
7	C	-0.40147
8	H	0.21087
9	H	0.22138
10	H	0.23129

Natural Atomic Orbitals

Display Range		- / 72
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999997857	-10.191820937 Hartree
2	C1 Val(2s)	0.981023595	-0.103766783 Hartree
3	C1 Ryd(3s)	0.001008675	1.069760134 Hartree
4	C1 Ryd(4s)	0.000051501	4.137957509 Hartree
5	C1 Val(2p)	1.001280842	-0.097688238 Hartree
6	C1 Ryd(3p)	0.000970961	0.624027221 Hartree
7	C1 Val(2p)	1.077011278	-0.003394710 Hartree
8	C1 Ryd(3p)	0.003823753	0.769620601 Hartree
9	C1 Val(2p)	1.187785130	-0.036486444 Hartree
10	C1 Ryd(3p)	0.005540827	1.004540196 Hartree
11	C1 Ryd(3d)	0.000508934	1.904278168 Hartree
12	C1 Ryd(3d)	0.000404198	1.835948859 Hartree
13	C1 Ryd(3d)	0.000972993	2.385996993 Hartree
14	C1 Ryd(3d)	0.000679085	2.280498999 Hartree
15	C1 Ryd(3d)	0.001015562	2.256793215 Hartree
16	C2 Cor(1s)	1.999997857	-10.191820937 Hartree
17	C2 Val(2s)	0.981023595	-0.103766783 Hartree
18	C2 Ryd(3s)	0.001008675	1.069760134 Hartree
19	C2 Ryd(4s)	0.000051501	4.137957509 Hartree
20	C2 Val(2p)	1.001280842	-0.097688238 Hartree
21	C2 Ryd(3p)	0.000970961	0.624027221 Hartree
22	C2 Val(2p)	1.077011278	-0.003394710 Hartree
23	C2 Ryd(3p)	0.003823753	0.769620601 Hartree
24	C2 Val(2p)	1.187785130	-0.036486444 Hartree
25	C2 Ryd(3p)	0.005540827	1.004540196 Hartree
26	C2 Ryd(3d)	0.000508934	1.904278168 Hartree
27	C2 Ryd(3d)	0.000404198	1.835948859 Hartree
28	C2 Ryd(3d)	0.000972993	2.385996993 Hartree
29	C2 Ryd(3d)	0.000679085	2.280498999 Hartree
30	C2 Ryd(3d)	0.001015562	2.256793215 Hartree
31	C3 Cor(1s)	1.999997758	-10.182821042 Hartree
32	C3 Val(2s)	1.058782917	-0.136131846 Hartree
33	C3 Ryd(3s)	0.000529105	1.269276473 Hartree
34	C3 Ryd(4s)	0.000021907	3.818834381 Hartree
35	C3 Val(2p)	0.994711106	-0.106604798 Hartree
36	C3 Ryd(3p)	0.001447737	0.583949380 Hartree
37	C3 Val(2p)	1.180887657	-0.032432957 Hartree
38	C3 Ryd(3p)	0.002877469	0.816152525 Hartree
39	C3 Val(2p)	1.155781403	-0.018547306 Hartree
40	C3 Ryd(3p)	0.002531912	0.694270283 Hartree
41	C3 Ryd(3d)	0.000239872	1.770422427 Hartree
42	C3 Ryd(3d)	0.000436350	1.835076047 Hartree
43	C3 Ryd(3d)	0.000982936	2.275221554 Hartree
44	C3 Ryd(3d)	0.001083207	2.116743292 Hartree
45	C3 Ryd(3d)	0.001153912	2.269704866 Hartree
46	H4 Val(1s)	0.788379128	0.095619577 Hartree
47	H4 Ryd(2s)	0.000748224	0.663669664 Hartree
48	H5 Val(1s)	0.778026381	0.099653251 Hartree
49	H5 Ryd(2s)	0.000593938	0.622981792 Hartree
50	H6 Val(1s)	0.767630135	0.101954727 Hartree
51	H6 Ryd(2s)	0.001081757	0.609826030 Hartree
52	C7 Cor(1s)	1.999997758	-10.182821042 Hartree
53	C7 Val(2s)	1.058782917	-0.136131846 Hartree
54	C7 Ryd(3s)	0.000529105	1.269276473 Hartree
55	C7 Ryd(4s)	0.000021907	3.818834381 Hartree
56	C7 Val(2p)	0.994711106	-0.106604798 Hartree
57	C7 Ryd(3p)	0.001447737	0.583949380 Hartree
58	C7 Val(2p)	1.180887657	-0.032432957 Hartree
59	C7 Ryd(3p)	0.002877469	0.816152525 Hartree
60	C7 Val(2p)	1.155781403	-0.018547306 Hartree
61	C7 Ryd(3p)	0.002531912	0.694270283 Hartree
62	C7 Ryd(3d)	0.000239872	1.770422427 Hartree
63	C7 Ryd(3d)	0.000436350	1.835076047 Hartree
64	C7 Ryd(3d)	0.000982936	2.275221554 Hartree
65	C7 Ryd(3d)	0.001083207	2.116743292 Hartree
66	C7 Ryd(3d)	0.001153912	2.269704866 Hartree
67	H8 Val(1s)	0.788379128	0.095619577 Hartree
68	H8 Ryd(2s)	0.000748224	0.663669664 Hartree
69	H9 Val(1s)	0.778026381	0.099653251 Hartree
70	H9 Ryd(2s)	0.000593938	0.622981792 Hartree
71	H10 Val(1s)	0.767630135	0.101954727 Hartree
72	H10 Ryd(2s)	0.001081757	0.609826030 Hartree

Natural Hybrid Orbitals

Display Range		- / 72
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999997857	-10.191820937 Hartree
2	CR(1)C2 s(100.00%)	1.999997857	-10.191820937 Hartree
3	CR(1)C3 s(100.00%)	1.999997758	-10.182821042 Hartree
4	CR(1)C7 s(100.00%)	1.999997758	-10.182821042 Hartree
5	BD(1)C1(C2) 1s(33.81%)p1.96(66.13%)d0.00(0.06%)	1.002469054	-0.031241113 Hartree
6	BD(1)C2(C1) 2s(33.81%)p1.96(66.13%)d0.00(0.06%)	1.002469054	-0.031241113 Hartree
7	BD(1)C1(C7) 1s(38.67%)p1.58(61.26%)d0.00(0.06%)	1.021770774	0.013835934 Hartree
8	BD(1)C7(C1) 7s(39.88%)p1.51(60.03%)d0.00(0.08%)	0.976975285	0.043444070 Hartree
9	BD(2)C1(C7) 1s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.002322078	-0.099790864 Hartree
10	BD(2)C7(C1) 7s(0.00%)p1.00(99.93%)d0.00(0.07%)	0.996539051	-0.109152231 Hartree
11	BD(1)C1(H10) 1s(27.49%)p2.63(72.43%)d0.00(0.08%)	1.226519844	-0.107708797 Hartree
12	BD(1)H10(C1) 10s(100.00%)	0.767628852	0.102659780 Hartree
13	BD(1)C2(C3) 2s(38.67%)p1.58(61.26%)d0.00(0.06%)	1.021770774	0.013835934 Hartree
14	BD(1)C3(C2) 3s(39.88%)p1.51(60.03%)d0.00(0.08%)	0.976975285	0.043444070 Hartree
15	BD(2)C2(C3) 2s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.002322078	-0.099790864 Hartree
16	BD(2)C3(C2) 3s(0.00%)p1.00(99.93%)d0.00(0.07%)	0.996539051	-0.109152231 Hartree
17	BD(1)C2(H6) 2s(27.49%)p2.63(72.43%)d0.00(0.08%)	1.226519844	-0.107708797 Hartree
18	BD(1)H6(C2) 6s(100.00%)	0.767628852	0.102659780 Hartree
19	BD(1)C3(H4) 3s(29.93%)p2.34(69.98%)d0.00(0.09%)	1.209077723	-0.103921153 Hartree
20	BD(1)H4(C3) 4s(100.00%)	0.788376673	0.096613829 Hartree
21	BD(1)C3(H5) 3s(30.14%)p2.32(69.77%)d0.00(0.09%)	1.214649035	-0.102512449 Hartree
22	BD(1)H5(C3) 5s(100.00%)	0.778025797	0.100145072 Hartree
23	BD(1)C7(H8) 7s(29.93%)p2.34(69.98%)d0.00(0.09%)	1.209077723	-0.103921153 Hartree
24	BD(1)H8(C7) 8s(100.00%)	0.788376673	0.096613829 Hartree
25	BD(1)C7(H9) 7s(30.14%)p2.32(69.77%)d0.00(0.09%)	1.214649035	-0.102512449 Hartree
26	BD(1)H9(C7) 9s(100.00%)	0.778025797	0.100145072 Hartree
27	RY(1)C1 s(0.15%)p99.99(94.51%)d36.53(5.34%)	0.005647245	1.173045032 Hartree
28	RY(2)C1 s(3.98%)p23.39(93.05%)d0.75(2.97%)	0.002238719	0.779470004 Hartree
29	RY(3)C1 s(0.00%)p1.00(41.60%)d1.40(58.40%)	0.000842857	1.385004048 Hartree
30	RY(4)C1 s(13.91%)p0.01(0.20%)d6.17(85.88%)	0.000176766	2.158353866 Hartree
31	RY(5)C1 s(90.87%)p0.02(1.84%)d0.08(7.29%)	0.000064669	2.281346299 Hartree
32	RY(6)C1 s(89.57%)p0.03(3.01%)d0.08(7.42%)	0.000023858	3.039395524 Hartree
33	RY(7)C1 s(0.27%)p27.73(7.56%)d99.99(92.17%)	0.000001390	2.214891146 Hartree
34	RY(8)C1 s(0.00%)p1.00(1.68%)d58.69(98.32%)	0.000000000	1.779795364 Hartree
35	RY(9)C1 s(1.28%)p0.01(0.01%)d77.34(98.71%)	0.000000079	2.240131814 Hartree
36	RY(10)C1 s(0.00%)p1.00(56.78%)d0.76(43.22%)	0.000000000	1.201557461 Hartree
37	RY(1)C2 s(0.15%)p99.99(94.51%)d36.53(5.34%)	0.005647245	1.173045032 Hartree
38	RY(2)C2 s(3.98%)p23.39(93.05%)d0.75(2.97%)	0.002238719	0.779470004 Hartree
39	RY(3)C2 s(0.00%)p1.00(41.60%)d1.40(58.40%)	0.000842857	1.385004048 Hartree
40	RY(4)C2 s(13.91%)p0.01(0.20%)d6.17(85.88%)	0.000176766	2.158353866 Hartree
41	RY(5)C2 s(90.87%)p0.02(1.84%)d0.08(7.29%)	0.000064669	2.281346297 Hartree
42	RY(6)C2 s(89.57%)p0.03(3.01%)d0.08(7.42%)	0.000023858	3.039395526 Hartree
43	RY(7)C2 s(0.27%)p27.73(7.56%)d99.99(92.17%)	0.000001390	2.214891145 Hartree
44	RY(8)C2 s(0.00%)p1.00(1.68%)d58.69(98.32%)	0.000000000	1.779795364 Hartree
45	RY(9)C2 s(1.28%)p0.01(0.01%)d77.34(98.71%)	0.000000079	2.240131815 Hartree
46	RY(10)C2 s(0.00%)p1.00(56.78%)d0.76(43.22%)	0.000000000	1.201557461 Hartree
47	RY(1)C3 s(0.28%)p99.99(92.40%)d25.99(7.32%)	0.003232259	1.121378949 Hartree
48	RY(2)C3 s(11.84%)p7.37(87.26%)d0.08(0.90%)	0.000633104	0.632567302 Hartree
49	RY(3)C3 s(0.00%)p1.00(89.82%)d0.11(10.18%)	0.000296014	0.695996256 Hartree
50	RY(4)C3 s(38.52%)p0.06(2.15%)d1.54(59.33%)	0.000060532	2.348524203 Hartree
51	RY(5)C3 s(42.68%)p0.16(7.01%)d1.18(50.31%)	0.000000967	1.678707740 Hartree
52	RY(6)C3 s(75.69%)p0.05(3.94%)d0.27(20.38%)	0.000001242	3.254368298 Hartree
53	RY(7)C3 s(21.04%)p0.34(7.24%)d3.41(71.72%)	0.000002167	1.819262312 Hartree
54	RY(8)C3 s(0.00%)p1.00(8.80%)d10.36(91.20%)	0.000000000	1.679859146 Hartree
55	RY(9)C3 s(0.00%)p1.00(1.45%)d68.16(98.55%)	0.000000000	1.816139885 Hartree
56	RY(10)C3 s(10.01%)p0.02(0.22%)d8.97(89.78%)	0.000000110	2.381271993 Hartree
57	RY(1)H4 s(100.00%)	0.000750679	0.662675412 Hartree
58	RY(1)H5 s(100.00%)	0.000594522	0.622489971 Hartree
59	RY(1)H6 s(100.00%)	0.001083041	0.609120977 Hartree
60	RY(1)C7 s(0.28%)p99.99(92.40%)d25.99(7.32%)	0.003232259	1.121378949 Hartree
61	RY(2)C7 s(11.84%)p7.37(87.26%)d0.08(0.90%)	0.000633104	0.632567302 Hartree
62	RY(3)C7 s(0.00%)p1.00(89.82%)d0.11(10.18%)	0.000296014	0.695996256 Hartree
63	RY(4)C7 s(38.52%)p0.06(2.15%)d1.54(59.33%)	0.000060532	2.348524203 Hartree
64	RY(5)C7 s(42.68%)p0.16(7.01%)d1.18(50.31%)	0.000000967	1.678707751 Hartree
65	RY(6)C7 s(75.69%)p0.05(3.94%)d0.27(20.38%)	0.000001242	3.254368283 Hartree
66	RY(7)C7 s(21.04%)p0.34(7.24%)d3.41(71.72%)	0.000002167	1.819262312 Hartree
67	RY(8)C7 s(0.00%)p1.00(8.80%)d10.36(91.20%)	0.000000000	1.679859146 Hartree
68	RY(9)C7 s(0.00%)p1.00(1.45%)d68.16(98.55%)	0.000000000	1.816139885 Hartree
69	RY(10)C7 s(10.01%)p0.02(0.22%)d8.97(89.78%)	0.000000110	2.381271998 Hartree
70	RY(1)H8 s(100.00%)	0.000750679	0.662675412 Hartree
71	RY(1)H9 s(100.00%)	0.000594522	0.622489971 Hartree
72	RY(1)H10 s(100.00%)	0.001083041	0.609120977 Hartree

Natural Bond Orbitals

Display Range		- / 72
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1	1.999997857	-10.191820937 Hartree
2	CR(1)C2	2	1.999997857	-10.191820937 Hartree
3	CR(1)C3	3	1.999997758	-10.182821042 Hartree
4	CR(1)C7	4	1.999997758	-10.182821042 Hartree
5	BD(1)C1-C2	5, 6	1.982165552	-0.554103822 Hartree
6	BD(1)C1-C7	7, 8	1.989913373	-0.609218716 Hartree
7	BD(2)C1-C7	9, 10	1.937359560	-0.261462323 Hartree
8	BD(1)C1-H10	11, 12	1.980370174	-0.474839719 Hartree
9	BD(1)C2-C3	13, 14	1.989913373	-0.609218716 Hartree
10	BD(2)C2-C3	15, 16	1.937359560	-0.261462323 Hartree
11	BD(1)C2-H6	17, 18	1.980370174	-0.474839719 Hartree
12	BD(1)C3-H4	19, 20	1.987102128	-0.482184786 Hartree
13	BD(1)C3-H5	21, 22	1.986406252	-0.481078275 Hartree
14	BD(1)C7-H8	23, 24	1.987102128	-0.482184786 Hartree
15	BD(1)C7-H9	25, 26	1.986406252	-0.481078275 Hartree
16	BD*(1)C1-C2		0.022772557	0.491621596 Hartree
17	BD*(1)C1-C7		0.008832685	0.666498720 Hartree
18	BD*(2)C1-C7		0.061501569	0.052519229 Hartree
19	BD*(1)C1-H10		0.013778522	0.469790703 Hartree
20	BD*(1)C2-C3		0.008832685	0.666498720 Hartree
21	BD*(2)C2-C3		0.061501569	0.052519229 Hartree
22	BD*(1)C2-H6		0.013778522	0.469790703 Hartree
23	BD*(1)C3-H4		0.010352268	0.474877462 Hartree
24	BD*(1)C3-H5		0.006268580	0.478710899 Hartree
25	BD*(1)C7-H8		0.010352268	0.474877462 Hartree
26	BD*(1)C7-H9		0.006268580	0.478710899 Hartree
27	RY(1)C1	27	0.005647245	1.173045032 Hartree
28	RY(2)C1	28	0.002238719	0.779470004 Hartree
29	RY(3)C1	29	0.000842857	1.385004048 Hartree
30	RY(4)C1	30	0.000176766	2.158353866 Hartree
31	RY(5)C1	31	0.000064669	2.281346299 Hartree
32	RY(6)C1	32	0.000023858	3.039395524 Hartree
33	RY(7)C1	33	0.000001390	2.214891146 Hartree
34	RY(8)C1	34	0.000000000	1.779795364 Hartree
35	RY(9)C1	35	0.000000079	2.240131814 Hartree
36	RY(10)C1	36	0.000000000	1.201557461 Hartree
37	RY(1)C2	37	0.005647245	1.173045032 Hartree
38	RY(2)C2	38	0.002238719	0.779470004 Hartree
39	RY(3)C2	39	0.000842857	1.385004048 Hartree
40	RY(4)C2	40	0.000176766	2.158353866 Hartree
41	RY(5)C2	41	0.000064669	2.281346297 Hartree
42	RY(6)C2	42	0.000023858	3.039395526 Hartree
43	RY(7)C2	43	0.000001390	2.214891145 Hartree
44	RY(8)C2	44	0.000000000	1.779795364 Hartree
45	RY(9)C2	45	0.000000079	2.240131815 Hartree
46	RY(10)C2	46	0.000000000	1.201557461 Hartree
47	RY(1)C3	47	0.003232259	1.121378949 Hartree
48	RY(2)C3	48	0.000633104	0.632567302 Hartree
49	RY(3)C3	49	0.000296014	0.695996256 Hartree
50	RY(4)C3	50	0.000060532	2.348524203 Hartree
51	RY(5)C3	51	0.000000967	1.678707740 Hartree
52	RY(6)C3	52	0.000001242	3.254368298 Hartree
53	RY(7)C3	53	0.000002167	1.819262312 Hartree
54	RY(8)C3	54	0.000000000	1.679859146 Hartree
55	RY(9)C3	55	0.000000000	1.816139885 Hartree
56	RY(10)C3	56	0.000000110	2.381271993 Hartree
57	RY(1)H4	57	0.000750679	0.662675412 Hartree
58	RY(1)H5	58	0.000594522	0.622489971 Hartree
59	RY(1)H6	59	0.001083041	0.609120977 Hartree
60	RY(1)C7	60	0.003232259	1.121378949 Hartree
61	RY(2)C7	61	0.000633104	0.632567302 Hartree
62	RY(3)C7	62	0.000296014	0.695996256 Hartree
63	RY(4)C7	63	0.000060532	2.348524203 Hartree
64	RY(5)C7	64	0.000000967	1.678707751 Hartree
65	RY(6)C7	65	0.000001242	3.254368283 Hartree
66	RY(7)C7	66	0.000002167	1.819262312 Hartree
67	RY(8)C7	67	0.000000000	1.679859146 Hartree
68	RY(9)C7	68	0.000000000	1.816139885 Hartree
69	RY(10)C7	69	0.000000110	2.381271998 Hartree
70	RY(1)H8	70	0.000750679	0.662675412 Hartree
71	RY(1)H9	71	0.000594522	0.622489971 Hartree
72	RY(1)H10	72	0.001083041	0.609120977 Hartree

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