WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C4H6
Symmetry	C2H
Basis	6-31G(d)
RB3LYP Energy	-155.992137704 Hartree
Dipole Moment	0.0000 Debye
Server	batch (55455)
CPU time	19.8 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	42.3246096	1.41179701058
b	4.4071617	0.14700709049
c	3.9915328	0.13314320269

Atom	Symbol	Charge
1	C	-0.352999
2	C	-0.059751
3	C	-0.059751
4	C	-0.352999
5	H	0.144818
6	H	0.141437
7	H	0.126495
8	H	0.126495
9	H	0.141437
10	H	0.144818

Display Range		- / 72
Orbital	Symmetry	Occupancy	Energy	Actions
1	AG	2	-10.19249 Hartree
2	BU	2	-10.19215 Hartree
3	AG	2	-10.18383 Hartree
4	BU	2	-10.18383 Hartree
5	AG	2	-0.80140 Hartree
6	BU	2	-0.72960 Hartree
7	AG	2	-0.60315 Hartree
8	BU	2	-0.55037 Hartree
9	BU	2	-0.46400 Hartree
10	AG	2	-0.45908 Hartree
11	AG	2	-0.39144 Hartree
12	BU	2	-0.38490 Hartree
13	AG	2	-0.34434 Hartree
14	AU	2	-0.31979 Hartree
15	BG	2	-0.22900 Hartree
16	AU	0	-0.02256 Hartree
17	BG	0	0.08543 Hartree
18	BU	0	0.11554 Hartree
19	AG	0	0.12568 Hartree
20	BU	0	0.13077 Hartree
21	AG	0	0.17497 Hartree
22	BU	0	0.19246 Hartree
23	AG	0	0.21184 Hartree
24	BU	0	0.32522 Hartree
25	AG	0	0.33677 Hartree
26	BU	0	0.39729 Hartree
27	BU	0	0.47191 Hartree
28	AG	0	0.51661 Hartree
29	AU	0	0.53027 Hartree
30	BG	0	0.57791 Hartree
31	AG	0	0.60790 Hartree
32	BU	0	0.62689 Hartree
33	BG	0	0.66259 Hartree
34	BU	0	0.67118 Hartree
35	AU	0	0.67137 Hartree
36	AG	0	0.69307 Hartree
37	AG	0	0.84376 Hartree
38	BU	0	0.85781 Hartree
39	AG	0	0.86392 Hartree
40	BU	0	0.88840 Hartree
41	AG	0	0.93870 Hartree
42	BU	0	0.94517 Hartree
43	BU	0	0.96242 Hartree
44	AG	0	1.06596 Hartree
45	AG	0	1.11827 Hartree
46	BU	0	1.13013 Hartree
47	AG	0	1.31994 Hartree
48	AU	0	1.34565 Hartree
49	BU	0	1.35398 Hartree
50	BG	0	1.42913 Hartree
51	AU	0	1.54128 Hartree
52	BG	0	1.65833 Hartree
53	AU	0	1.76689 Hartree
54	AG	0	1.82348 Hartree
55	AG	0	1.87593 Hartree
56	BU	0	1.94638 Hartree
57	BU	0	2.05184 Hartree
58	BG	0	2.09971 Hartree
59	BU	0	2.11506 Hartree
60	AG	0	2.16019 Hartree
61	AG	0	2.31544 Hartree
62	BU	0	2.39815 Hartree
63	AU	0	2.40481 Hartree
64	BG	0	2.47961 Hartree
65	AG	0	2.59862 Hartree
66	BU	0	2.73599 Hartree
67	BU	0	2.92615 Hartree
68	AG	0	2.98265 Hartree
69	AG	0	4.08637 Hartree
70	BU	0	4.12628 Hartree
71	AG	0	4.21298 Hartree
72	BU	0	4.44387 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.41153
2	C	-0.25283
3	C	-0.25283
4	C	-0.41153
5	H	0.22214
6	H	0.21268
7	H	0.22954
8	H	0.22954
9	H	0.21268
10	H	0.22214

Display Range		- / 72
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999997764	-10.183827579 Hartree
2	C1 Val(2s)	1.059207245	-0.137847964 Hartree
3	C1 Ryd(3s)	0.000490810	1.332255419 Hartree
4	C1 Ryd(4s)	0.000016365	3.751705701 Hartree
5	C1 Val(2p)	1.211628957	-0.046995919 Hartree
6	C1 Ryd(3p)	0.003546246	0.953883061 Hartree
7	C1 Val(2p)	1.123773228	-0.007498936 Hartree
8	C1 Ryd(3p)	0.002240821	0.548691346 Hartree
9	C1 Val(2p)	1.004874779	-0.108577515 Hartree
10	C1 Ryd(3p)	0.001854564	0.581650996 Hartree
11	C1 Ryd(3d)	0.001281006	2.270454628 Hartree
12	C1 Ryd(3d)	0.000004432	1.687699786 Hartree
13	C1 Ryd(3d)	0.000686498	1.917237546 Hartree
14	C1 Ryd(3d)	0.000959333	2.277143299 Hartree
15	C1 Ryd(3d)	0.000970292	2.116344251 Hartree
16	C2 Cor(1s)	1.999997888	-10.192282623 Hartree
17	C2 Val(2s)	0.980689383	-0.101039031 Hartree
18	C2 Ryd(3s)	0.001104757	1.048133940 Hartree
19	C2 Ryd(4s)	0.000053408	4.142819515 Hartree
20	C2 Val(2p)	1.144743141	-0.033022782 Hartree
21	C2 Ryd(3p)	0.003940168	0.972113888 Hartree
22	C2 Val(2p)	1.122114528	-0.011124479 Hartree
23	C2 Ryd(3p)	0.004919412	0.802373110 Hartree
24	C2 Val(2p)	0.990766394	-0.098406440 Hartree
25	C2 Ryd(3p)	0.000752357	0.618473146 Hartree
26	C2 Ryd(3d)	0.001067339	2.354006100 Hartree
27	C2 Ryd(3d)	0.000188612	1.807048461 Hartree
28	C2 Ryd(3d)	0.000872363	1.935693914 Hartree
29	C2 Ryd(3d)	0.000847057	2.384893893 Hartree
30	C2 Ryd(3d)	0.000770076	2.201584510 Hartree
31	C3 Cor(1s)	1.999997888	-10.192282623 Hartree
32	C3 Val(2s)	0.980689383	-0.101039031 Hartree
33	C3 Ryd(3s)	0.001104757	1.048133940 Hartree
34	C3 Ryd(4s)	0.000053408	4.142819515 Hartree
35	C3 Val(2p)	1.144743141	-0.033022782 Hartree
36	C3 Ryd(3p)	0.003940168	0.972113888 Hartree
37	C3 Val(2p)	1.122114528	-0.011124479 Hartree
38	C3 Ryd(3p)	0.004919412	0.802373110 Hartree
39	C3 Val(2p)	0.990766394	-0.098406440 Hartree
40	C3 Ryd(3p)	0.000752357	0.618473146 Hartree
41	C3 Ryd(3d)	0.001067339	2.354006100 Hartree
42	C3 Ryd(3d)	0.000188612	1.807048461 Hartree
43	C3 Ryd(3d)	0.000872363	1.935693914 Hartree
44	C3 Ryd(3d)	0.000847057	2.384893893 Hartree
45	C3 Ryd(3d)	0.000770076	2.201584510 Hartree
46	C4 Cor(1s)	1.999997764	-10.183827579 Hartree
47	C4 Val(2s)	1.059207245	-0.137847964 Hartree
48	C4 Ryd(3s)	0.000490810	1.332255419 Hartree
49	C4 Ryd(4s)	0.000016365	3.751705701 Hartree
50	C4 Val(2p)	1.211628957	-0.046995919 Hartree
51	C4 Ryd(3p)	0.003546246	0.953883061 Hartree
52	C4 Val(2p)	1.123773228	-0.007498936 Hartree
53	C4 Ryd(3p)	0.002240821	0.548691346 Hartree
54	C4 Val(2p)	1.004874779	-0.108577515 Hartree
55	C4 Ryd(3p)	0.001854564	0.581650996 Hartree
56	C4 Ryd(3d)	0.001281006	2.270454628 Hartree
57	C4 Ryd(3d)	0.000004432	1.687699786 Hartree
58	C4 Ryd(3d)	0.000686498	1.917237546 Hartree
59	C4 Ryd(3d)	0.000959333	2.277143299 Hartree
60	C4 Ryd(3d)	0.000970292	2.116344251 Hartree
61	H5 Val(1s)	0.777273843	0.100555136 Hartree
62	H5 Ryd(2s)	0.000583098	0.618600652 Hartree
63	H6 Val(1s)	0.786434552	0.093525983 Hartree
64	H6 Ryd(2s)	0.000889713	0.633017326 Hartree
65	H7 Val(1s)	0.769244421	0.099870597 Hartree
66	H7 Ryd(2s)	0.001215146	0.614358522 Hartree
67	H8 Val(1s)	0.769244421	0.099870597 Hartree
68	H8 Ryd(2s)	0.001215146	0.614358522 Hartree
69	H9 Val(1s)	0.786434552	0.093525983 Hartree
70	H9 Ryd(2s)	0.000889713	0.633017326 Hartree
71	H10 Val(1s)	0.777273843	0.100555136 Hartree
72	H10 Ryd(2s)	0.000583098	0.618600652 Hartree

Display Range		- / 72
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999997764	-10.183827579 Hartree
2	CR(1)C2 s(100.00%)	1.999997888	-10.192282623 Hartree
3	CR(1)C3 s(100.00%)	1.999997888	-10.192282623 Hartree
4	CR(1)C4 s(100.00%)	1.999997764	-10.183827579 Hartree
5	BD(1)C1(C2) 1s(39.92%)p1.50(59.99%)d0.00(0.08%)	0.972889574	0.041967095 Hartree
6	BD(1)C2(C1) 2s(38.53%)p1.59(61.40%)d0.00(0.06%)	1.023606072	0.011731420 Hartree
7	BD(2)C1(C2) 1s(0.00%)p1.00(99.93%)d0.00(0.07%)	1.006939572	-0.111252622 Hartree
8	BD(2)C2(C1) 2s(0.00%)p1.00(99.93%)d0.00(0.07%)	0.991754582	-0.100048489 Hartree
9	BD(1)C1(H9) 1s(29.79%)p2.35(70.12%)d0.00(0.09%)	1.210545056	-0.105329783 Hartree
10	BD(1)H9(C1) 9s(100.00%)	0.786431561	0.094618693 Hartree
11	BD(1)C1(H10) 1s(30.24%)p2.30(69.67%)d0.00(0.09%)	1.216443940	-0.104538745 Hartree
12	BD(1)H10(C1) 10s(100.00%)	0.777273276	0.101039232 Hartree
13	BD(1)C2(C3) 2s(33.55%)p1.98(66.39%)d0.00(0.06%)	1.001081926	-0.026483276 Hartree
14	BD(1)C3(C2) 3s(33.55%)p1.98(66.39%)d0.00(0.06%)	1.001081926	-0.026483276 Hartree
15	BD(1)C2(H8) 2s(27.89%)p2.58(72.03%)d0.00(0.08%)	1.227438322	-0.112414901 Hartree
16	BD(1)H8(C2) 8s(100.00%)	0.769241153	0.100983660 Hartree
17	BD(1)C3(C4) 3s(38.53%)p1.59(61.40%)d0.00(0.06%)	1.023606072	0.011731420 Hartree
18	BD(1)C4(C3) 4s(39.92%)p1.50(59.99%)d0.00(0.08%)	0.972889574	0.041967095 Hartree
19	BD(2)C3(C4) 3s(0.00%)p1.00(99.93%)d0.00(0.07%)	0.991754582	-0.100048489 Hartree
20	BD(2)C4(C3) 4s(0.00%)p1.00(99.93%)d0.00(0.07%)	1.006939572	-0.111252622 Hartree
21	BD(1)C3(H7) 3s(27.89%)p2.58(72.03%)d0.00(0.08%)	1.227438322	-0.112414901 Hartree
22	BD(1)H7(C3) 7s(100.00%)	0.769241153	0.100983660 Hartree
23	BD(1)C4(H5) 4s(30.24%)p2.30(69.67%)d0.00(0.09%)	1.216443940	-0.104538745 Hartree
24	BD(1)H5(C4) 5s(100.00%)	0.777273276	0.101039232 Hartree
25	BD(1)C4(H6) 4s(29.79%)p2.35(70.12%)d0.00(0.09%)	1.210545056	-0.105329783 Hartree
26	BD(1)H6(C4) 6s(100.00%)	0.786431561	0.094618693 Hartree
27	RY(1)C1 s(0.15%)p99.99(93.12%)d45.16(6.73%)	0.003716115	1.107822070 Hartree
28	RY(2)C1 s(11.45%)p7.32(83.81%)d0.41(4.74%)	0.000487506	0.776673528 Hartree
29	RY(3)C1 s(0.00%)p1.00(94.56%)d0.06(5.44%)	0.000480701	0.640169528 Hartree
30	RY(4)C1 s(60.76%)p0.00(0.02%)d0.65(39.22%)	0.000025029	1.909429293 Hartree
31	RY(5)C1 s(74.63%)p0.20(14.77%)d0.14(10.61%)	0.000006269	2.093489253 Hartree
32	RY(6)C1 s(1.64%)p4.12(6.74%)d56.00(91.62%)	0.000000062	2.092681020 Hartree
33	RY(7)C1 s(0.00%)p1.00(1.00%)d98.95(99.00%)	0.000000000	1.676589849 Hartree
34	RY(8)C1 s(0.00%)p1.00(4.51%)d21.19(95.49%)	0.000000000	1.872504056 Hartree
35	RY(9)C1 s(22.16%)p0.02(0.34%)d3.50(77.50%)	0.000000462	2.759588317 Hartree
36	RY(10)C1 s(29.28%)p0.05(1.40%)d2.37(69.32%)	0.000000290	2.486352838 Hartree
37	RY(1)C2 s(1.22%)p76.47(93.01%)d4.75(5.78%)	0.005174580	1.148688943 Hartree
38	RY(2)C2 s(0.73%)p99.99(94.67%)d6.26(4.60%)	0.002652309	0.831483327 Hartree
39	RY(3)C2 s(0.00%)p1.00(29.56%)d2.38(70.44%)	0.000825144	1.559125759 Hartree
40	RY(4)C2 s(60.12%)p0.03(1.61%)d0.64(38.26%)	0.000205062	1.664162903 Hartree
41	RY(5)C2 s(58.29%)p0.04(2.46%)d0.67(39.25%)	0.000069689	2.943140230 Hartree
42	RY(6)C2 s(30.20%)p0.23(6.82%)d2.09(62.98%)	0.000020817	1.964316422 Hartree
43	RY(7)C2 s(0.00%)p1.00(36.13%)d1.77(63.87%)	0.000000000	1.420231571 Hartree
44	RY(8)C2 s(0.00%)p1.00(34.38%)d1.91(65.62%)	0.000000000	1.383500241 Hartree
45	RY(9)C2 s(46.61%)p0.03(1.57%)d1.11(51.82%)	0.000000402	3.022638310 Hartree
46	RY(10)C2 s(2.85%)p0.01(0.04%)d34.02(97.11%)	0.000000090	2.313475283 Hartree
47	RY(1)C3 s(1.22%)p76.47(93.01%)d4.75(5.78%)	0.005174580	1.148688943 Hartree
48	RY(2)C3 s(0.73%)p99.99(94.67%)d6.26(4.60%)	0.002652309	0.831483327 Hartree
49	RY(3)C3 s(0.00%)p1.00(29.56%)d2.38(70.44%)	0.000825144	1.559125759 Hartree
50	RY(4)C3 s(60.12%)p0.03(1.61%)d0.64(38.26%)	0.000205062	1.664162903 Hartree
51	RY(5)C3 s(58.29%)p0.04(2.46%)d0.67(39.25%)	0.000069689	2.943140231 Hartree
52	RY(6)C3 s(30.20%)p0.23(6.82%)d2.09(62.98%)	0.000020817	1.964316422 Hartree
53	RY(7)C3 s(0.00%)p1.00(36.13%)d1.77(63.87%)	0.000000000	1.420231571 Hartree
54	RY(8)C3 s(0.00%)p1.00(34.38%)d1.91(65.62%)	0.000000000	1.383500241 Hartree
55	RY(9)C3 s(46.61%)p0.03(1.57%)d1.11(51.82%)	0.000000402	3.022638305 Hartree
56	RY(10)C3 s(2.85%)p0.01(0.04%)d34.02(97.11%)	0.000000090	2.313475287 Hartree
57	RY(1)C4 s(0.15%)p99.99(93.12%)d45.16(6.73%)	0.003716115	1.107822070 Hartree
58	RY(2)C4 s(11.45%)p7.32(83.81%)d0.41(4.74%)	0.000487506	0.776673528 Hartree
59	RY(3)C4 s(0.00%)p1.00(94.56%)d0.06(5.44%)	0.000480701	0.640169528 Hartree
60	RY(4)C4 s(60.76%)p0.00(0.02%)d0.65(39.22%)	0.000025029	1.909429295 Hartree
61	RY(5)C4 s(74.63%)p0.20(14.77%)d0.14(10.61%)	0.000006269	2.093489258 Hartree
62	RY(6)C4 s(1.64%)p4.12(6.74%)d56.00(91.62%)	0.000000062	2.092681022 Hartree
63	RY(7)C4 s(0.00%)p1.00(1.00%)d98.95(99.00%)	0.000000000	1.676589849 Hartree
64	RY(8)C4 s(0.00%)p1.00(4.51%)d21.19(95.49%)	0.000000000	1.872504056 Hartree
65	RY(9)C4 s(22.16%)p0.02(0.34%)d3.50(77.50%)	0.000000462	2.759588276 Hartree
66	RY(10)C4 s(29.28%)p0.05(1.40%)d2.37(69.32%)	0.000000290	2.486352872 Hartree
67	RY(1)H5 s(100.00%)	0.000583665	0.618116557 Hartree
68	RY(1)H6 s(100.00%)	0.000892704	0.631924617 Hartree
69	RY(1)H7 s(100.00%)	0.001218414	0.613245459 Hartree
70	RY(1)H8 s(100.00%)	0.001218414	0.613245459 Hartree
71	RY(1)H9 s(100.00%)	0.000892704	0.631924617 Hartree
72	RY(1)H10 s(100.00%)	0.000583665	0.618116557 Hartree

Display Range		- / 72
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	537	1.999997764	-10.183827579 Hartree
2	CR(1)C2	538	1.999997888	-10.192282623 Hartree
3	CR(1)C3	539	1.999997888	-10.192282623 Hartree
4	CR(1)C4	540	1.999997764	-10.183827579 Hartree
5	BD(1)C1-C2	541, 542	1.990032041	-0.610030129 Hartree
6	BD(2)C1-C2	543, 544	1.926563585	-0.261927824 Hartree
7	BD(1)C1-H9	545, 546	1.987184513	-0.481941551 Hartree
8	BD(1)C1-H10	547, 548	1.987625244	-0.482536987 Hartree
9	BD(1)C2-C3	549, 550	1.981153978	-0.557285002 Hartree
10	BD(1)C2-H8	551, 552	1.979055233	-0.477609624 Hartree
11	BD(1)C3-C4	553, 554	1.990032041	-0.610030129 Hartree
12	BD(2)C3-C4	555, 556	1.926563585	-0.261927824 Hartree
13	BD(1)C3-H7	557, 558	1.979055233	-0.477609624 Hartree
14	BD(1)C4-H5	559, 560	1.987625244	-0.482536987 Hartree
15	BD(1)C4-H6	561, 562	1.987184513	-0.481941551 Hartree
16	BD*(1)C1-C2		0.006463606	0.663728643 Hartree
17	BD*(2)C1-C2		0.072130569	0.050626714 Hartree
18	BD*(1)C1-H9		0.009792104	0.471230461 Hartree
19	BD*(1)C1-H10		0.006091973	0.479037473 Hartree
20	BD*(1)C2-C3		0.021009874	0.504318451 Hartree
21	BD*(1)C2-H8		0.017624242	0.466178384 Hartree
22	BD*(1)C3-C4		0.006463606	0.663728643 Hartree
23	BD*(2)C3-C4		0.072130569	0.050626714 Hartree
24	BD*(1)C3-H7		0.017624242	0.466178384 Hartree
25	BD*(1)C4-H5		0.006091973	0.479037473 Hartree
26	BD*(1)C4-H6		0.009792104	0.471230461 Hartree
27	RY(1)C1	563	0.003716115	1.107822070 Hartree
28	RY(2)C1	564	0.000487506	0.776673528 Hartree
29	RY(3)C1	565	0.000480701	0.640169528 Hartree
30	RY(4)C1	566	0.000025029	1.909429293 Hartree
31	RY(5)C1	567	0.000006269	2.093489253 Hartree
32	RY(6)C1	568	0.000000062	2.092681020 Hartree
33	RY(7)C1	569	0.000000000	1.676589849 Hartree
34	RY(8)C1	570	0.000000000	1.872504056 Hartree
35	RY(9)C1	571	0.000000462	2.759588317 Hartree
36	RY(10)C1	572	0.000000290	2.486352838 Hartree
37	RY(1)C2	573	0.005174580	1.148688943 Hartree
38	RY(2)C2	574	0.002652309	0.831483327 Hartree
39	RY(3)C2	575	0.000825144	1.559125759 Hartree
40	RY(4)C2	576	0.000205062	1.664162903 Hartree
41	RY(5)C2	577	0.000069689	2.943140230 Hartree
42	RY(6)C2	578	0.000020817	1.964316422 Hartree
43	RY(7)C2	579	0.000000000	1.420231571 Hartree
44	RY(8)C2	580	0.000000000	1.383500241 Hartree
45	RY(9)C2	581	0.000000402	3.022638310 Hartree
46	RY(10)C2	582	0.000000090	2.313475283 Hartree
47	RY(1)C3	583	0.005174580	1.148688943 Hartree
48	RY(2)C3	584	0.002652309	0.831483327 Hartree
49	RY(3)C3	585	0.000825144	1.559125759 Hartree
50	RY(4)C3	586	0.000205062	1.664162903 Hartree
51	RY(5)C3	587	0.000069689	2.943140231 Hartree
52	RY(6)C3	588	0.000020817	1.964316422 Hartree
53	RY(7)C3	589	0.000000000	1.420231571 Hartree
54	RY(8)C3	590	0.000000000	1.383500241 Hartree
55	RY(9)C3	591	0.000000402	3.022638305 Hartree
56	RY(10)C3	592	0.000000090	2.313475287 Hartree
57	RY(1)C4	593	0.003716115	1.107822070 Hartree
58	RY(2)C4	594	0.000487506	0.776673528 Hartree
59	RY(3)C4	595	0.000480701	0.640169528 Hartree
60	RY(4)C4	596	0.000025029	1.909429295 Hartree
61	RY(5)C4	597	0.000006269	2.093489258 Hartree
62	RY(6)C4	598	0.000000062	2.092681022 Hartree
63	RY(7)C4	599	0.000000000	1.676589849 Hartree
64	RY(8)C4	600	0.000000000	1.872504056 Hartree
65	RY(9)C4	601	0.000000462	2.759588276 Hartree
66	RY(10)C4	602	0.000000290	2.486352872 Hartree
67	RY(1)H5	603	0.000583665	0.618116557 Hartree
68	RY(1)H6	604	0.000892704	0.631924617 Hartree
69	RY(1)H7	605	0.001218414	0.613245459 Hartree
70	RY(1)H8	606	0.001218414	0.613245459 Hartree
71	RY(1)H9	607	0.000892704	0.631924617 Hartree
72	RY(1)H10	608	0.000583665	0.618116557 Hartree

SLITHERY-DITHERY FRIEDRICH A. KEKULE DREAMT ON A BUS OF THINGS FREUD WOULD THINK KEEN. MOST OF THE TIME THEY WERE HERPETOLOGICAL BITING THEIR TAILS IN THE SHAPE OF BENZENE.