WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C2H4(3)
Symmetry	D2D
Basis	6-31G(d)
UB3LYP Energy	-78.4856207318 Hartree
Dipole Moment	0.0000 Debye
Server	batch (259732)
CPU time	16.5 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	146.3295167	4.88102728388
b	23.8509568	0.79558228246
c	23.8509568	0.79558228246

Atom	Symbol	Charge
1	C	-0.312633
2	C	-0.312633
3	H	0.156316
4	H	0.156316
5	H	0.156316
6	H	0.156316

Display Range		- / 76
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1	1	-10.19560 Hartree
2	B2	1	-10.19524 Hartree
3	A1	1	-0.75387 Hartree
4	B2	1	-0.60170 Hartree
5	E	1	-0.43118 Hartree
6	E	1	-0.43118 Hartree
7	A1	1	-0.41219 Hartree
8	E	1	-0.20651 Hartree
9	E	1	-0.20651 Hartree
10	B2	0	0.11720 Hartree
11	A1	0	0.13820 Hartree
12	E	0	0.19089 Hartree
13	E	0	0.19089 Hartree
14	B2	0	0.27552 Hartree
15	A1	0	0.51315 Hartree
16	E	0	0.54767 Hartree
17	E	0	0.54767 Hartree
18	B2	0	0.60050 Hartree
19	A1	0	0.66167 Hartree
20	E	0	0.69766 Hartree
21	E	0	0.69766 Hartree
22	E	0	0.87780 Hartree
23	E	0	0.87780 Hartree
24	B2	0	0.90128 Hartree
25	A1	0	0.95902 Hartree
26	B2	0	1.00989 Hartree
27	B1	0	1.54789 Hartree
28	A2	0	1.75533 Hartree
29	E	0	1.76097 Hartree
30	E	0	1.76097 Hartree
31	A1	0	1.90656 Hartree
32	B2	0	1.94772 Hartree
33	A1	0	2.16371 Hartree
34	E	0	2.42586 Hartree
35	E	0	2.42586 Hartree
36	B2	0	2.59856 Hartree
37	A1	0	4.05366 Hartree
38	B2	0	4.21966 Hartree
39	A1	1	-10.18271 Hartree
40	B2	1	-10.18235 Hartree
41	A1	1	-0.70737 Hartree
42	B2	1	-0.56340 Hartree
43	E	1	-0.40781 Hartree
44	E	1	-0.40781 Hartree
45	A1	1	-0.39372 Hartree
46	E	0	-0.04589 Hartree
47	E	0	-0.04589 Hartree
48	B2	0	0.14177 Hartree
49	A1	0	0.15170 Hartree
50	E	0	0.20395 Hartree
51	E	0	0.20395 Hartree
52	B2	0	0.29265 Hartree
53	A1	0	0.52383 Hartree
54	E	0	0.61851 Hartree
55	E	0	0.61851 Hartree
56	B2	0	0.62985 Hartree
57	A1	0	0.68947 Hartree
58	E	0	0.71733 Hartree
59	E	0	0.71733 Hartree
60	E	0	0.88931 Hartree
61	E	0	0.88931 Hartree
62	B2	0	0.92191 Hartree
63	A1	0	0.98385 Hartree
64	B2	0	1.04429 Hartree
65	B1	0	1.61458 Hartree
66	E	0	1.80909 Hartree
67	E	0	1.80909 Hartree
68	A2	0	1.82446 Hartree
69	A1	0	1.95973 Hartree
70	B2	0	2.00895 Hartree
71	A1	0	2.21561 Hartree
72	E	0	2.45566 Hartree
73	E	0	2.45566 Hartree
74	B2	0	2.62575 Hartree
75	A1	0	4.08886 Hartree
76	B2	0	4.25661 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.68024
2	C	-0.68024
3	H	0.09012
4	H	0.09012
5	H	0.09012
6	H	0.09012

Atom	Symbol	Charge
1	C	0.28714
2	C	0.28714
3	H	0.10643
4	H	0.10643
5	H	0.10643
6	H	0.10643

Display Range		- / 38
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	0.999998063	-10.195386852 Hartree
2	C1 Val(2s)	0.578866106	-0.240570997 Hartree
3	C1 Ryd(3s)	0.000337178	0.948519976 Hartree
4	C1 Ryd(4s)	0.000006118	4.056447843 Hartree
5	C1 Val(2p)	0.962965025	-0.201897389 Hartree
6	C1 Ryd(3p)	0.006126661	0.559346989 Hartree
7	C1 Val(2p)	0.591862118	-0.047287489 Hartree
8	C1 Ryd(3p)	0.000149207	0.718455037 Hartree
9	C1 Val(2p)	0.536841286	-0.026433666 Hartree
10	C1 Ryd(3p)	0.001175254	0.545703612 Hartree
11	C1 Ryd(3d)	0.000000000	1.651611360 Hartree
12	C1 Ryd(3d)	0.000050003	1.876409238 Hartree
13	C1 Ryd(3d)	0.001289780	2.198652566 Hartree
14	C1 Ryd(3d)	0.000255809	1.982344032 Hartree
15	C1 Ryd(3d)	0.000320556	2.228121599 Hartree
16	C2 Cor(1s)	0.999998063	-10.195386852 Hartree
17	C2 Val(2s)	0.578866106	-0.240570997 Hartree
18	C2 Ryd(3s)	0.000337178	0.948519976 Hartree
19	C2 Ryd(4s)	0.000006118	4.056447843 Hartree
20	C2 Val(2p)	0.591862118	-0.047287489 Hartree
21	C2 Ryd(3p)	0.000149207	0.718455037 Hartree
22	C2 Val(2p)	0.962965025	-0.201897389 Hartree
23	C2 Ryd(3p)	0.006126661	0.559346989 Hartree
24	C2 Val(2p)	0.536841286	-0.026433666 Hartree
25	C2 Ryd(3p)	0.001175254	0.545703612 Hartree
26	C2 Ryd(3d)	0.000000000	1.651611360 Hartree
27	C2 Ryd(3d)	0.001289780	2.198652566 Hartree
28	C2 Ryd(3d)	0.000050003	1.876409238 Hartree
29	C2 Ryd(3d)	0.000255809	1.982344032 Hartree
30	C2 Ryd(3d)	0.000320556	2.228121599 Hartree
31	H3 Val(1s)	0.408964890	0.082136968 Hartree
32	H3 Ryd(2s)	0.000913528	0.625152567 Hartree
33	H4 Val(1s)	0.408964890	0.082136968 Hartree
34	H4 Ryd(2s)	0.000913528	0.625152567 Hartree
35	H5 Val(1s)	0.408964890	0.082136968 Hartree
36	H5 Ryd(2s)	0.000913528	0.625152567 Hartree
37	H6 Val(1s)	0.408964890	0.082136968 Hartree
38	H6 Ryd(2s)	0.000913528	0.625152567 Hartree

Display Range		- / 76
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	0.999998063	-10.195386852 Hartree
2	CR(1)C2 s(100.00%)	0.999998063	-10.195386852 Hartree
3	LP(1)C1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.967078651	-0.205458980 Hartree
4	LP(1)C2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.967078651	-0.205458980 Hartree
5	BD(1)C1(C2) 1s(35.60%)p1.81(64.34%)d0.00(0.06%)	0.499919401	-0.051842870 Hartree
6	BD(1)C2(C1) 2s(35.60%)p1.81(64.34%)d0.00(0.06%)	0.499919401	-0.051842870 Hartree
7	BD(1)C1(H5) 1s(32.22%)p2.10(67.69%)d0.00(0.09%)	0.605119553	-0.119776141 Hartree
8	BD(1)H5(C1) 5s(100.00%)	0.408945472	0.084821491 Hartree
9	BD(1)C1(H6) 1s(32.22%)p2.10(67.69%)d0.00(0.09%)	0.605119553	-0.119776141 Hartree
10	BD(1)H6(C1) 6s(100.00%)	0.408945472	0.084821491 Hartree
11	BD(1)C2(H3) 2s(32.22%)p2.10(67.69%)d0.00(0.09%)	0.605119553	-0.119776141 Hartree
12	BD(1)H3(C2) 3s(100.00%)	0.408945472	0.084821491 Hartree
13	BD(1)C2(H4) 2s(32.22%)p2.10(67.69%)d0.00(0.09%)	0.605119553	-0.119776141 Hartree
14	BD(1)H4(C2) 4s(100.00%)	0.408945472	0.084821491 Hartree
15	RY(1)C1 s(0.00%)p1.00(97.80%)d0.02(2.20%)	0.002063038	0.574000762 Hartree
16	RY(2)C1 s(0.00%)p1.00(8.03%)d11.45(91.97%)	0.000805032	2.137588241 Hartree
17	RY(3)C1 s(7.84%)p11.55(90.53%)d0.21(1.63%)	0.000139149	0.718146388 Hartree
18	RY(4)C1 s(0.00%)p1.00(92.10%)d0.09(7.90%)	0.000000000	0.772798568 Hartree
19	RY(5)C1 s(67.90%)p0.12(8.12%)d0.35(23.98%)	0.000000000	3.224891959 Hartree
20	RY(6)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.651611360 Hartree
21	RY(7)C1 s(0.00%)p1.00(2.20%)d44.54(97.80%)	0.000000000	1.865317056 Hartree
22	RY(8)C1 s(91.55%)p0.02(1.38%)d0.08(7.06%)	0.000000676	1.174828617 Hartree
23	RY(9)C1 s(6.84%)p0.01(0.04%)d13.62(93.12%)	0.000000000	1.949049623 Hartree
24	RY(10)C1 s(25.83%)p0.00(0.07%)d2.87(74.10%)	0.000000048	2.678044269 Hartree
25	RY(1)C2 s(0.00%)p1.00(97.80%)d0.02(2.20%)	0.002063038	0.574000762 Hartree
26	RY(2)C2 s(0.00%)p1.00(8.03%)d11.45(91.97%)	0.000805032	2.137588241 Hartree
27	RY(3)C2 s(7.84%)p11.55(90.53%)d0.21(1.63%)	0.000139149	0.718146389 Hartree
28	RY(4)C2 s(91.55%)p0.02(1.38%)d0.08(7.06%)	0.000000676	1.174828618 Hartree
29	RY(5)C2 s(67.90%)p0.12(8.12%)d0.35(23.98%)	0.000000000	3.224891958 Hartree
30	RY(6)C2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.651611360 Hartree
31	RY(7)C2 s(0.00%)p1.00(92.10%)d0.09(7.90%)	0.000000000	0.772798568 Hartree
32	RY(8)C2 s(0.00%)p1.00(2.20%)d44.54(97.80%)	0.000000000	1.865317056 Hartree
33	RY(9)C2 s(6.84%)p0.01(0.04%)d13.62(93.12%)	0.000000000	1.949049618 Hartree
34	RY(10)C2 s(25.83%)p0.00(0.07%)d2.87(74.10%)	0.000000048	2.678044273 Hartree
35	RY(1)H3 s(100.00%)	0.000932945	0.622468044 Hartree
36	RY(1)H4 s(100.00%)	0.000932945	0.622468044 Hartree
37	RY(1)H5 s(100.00%)	0.000932945	0.622468044 Hartree
38	RY(1)H6 s(100.00%)	0.000932945	0.622468044 Hartree
39	CR(1)C1 s(100.00%)	0.999997549	-10.182499093 Hartree
40	CR(1)C2 s(100.00%)	0.999997549	-10.182499093 Hartree
41	LP(1)C1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.499889847	-0.013769312 Hartree
42	LP(1)C2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.499889847	-0.013769312 Hartree
43	BD(1)C1(C2) 1s(35.60%)p1.81(64.34%)d0.00(0.06%)	0.587972699	-0.076717575 Hartree
44	BD(1)C2(C1) 2s(35.60%)p1.81(64.34%)d0.00(0.06%)	0.393495481	0.092527266 Hartree
45	BD(1)C1(H5) 1s(32.22%)p2.10(67.69%)d0.00(0.09%)	0.587972699	-0.076717575 Hartree
46	BD(1)H5(C1) 5s(100.00%)	0.393495481	0.092527266 Hartree
47	BD(1)C1(H6) 1s(32.22%)p2.10(67.69%)d0.00(0.09%)	0.587972699	-0.076717575 Hartree
48	BD(1)H6(C1) 6s(100.00%)	0.393495481	0.092527266 Hartree
49	BD(1)C2(H3) 2s(32.22%)p2.10(67.69%)d0.00(0.09%)	0.587972699	-0.076717575 Hartree
50	BD(1)H3(C2) 3s(100.00%)	0.393495481	0.092527266 Hartree
51	BD(1)C2(H4) 2s(32.22%)p2.10(67.69%)d0.00(0.09%)	0.036812768	0.011802655 Hartree
52	BD(1)H4(C2) 4s(100.00%)	0.036812768	0.011802655 Hartree
53	RY(1)C1 s(0.00%)p1.00(97.80%)d0.02(2.20%)	0.000214793	0.689231441 Hartree
54	RY(2)C1 s(0.00%)p1.00(8.03%)d11.45(91.97%)	0.000001086	2.942280675 Hartree
55	RY(3)C1 s(7.84%)p11.55(90.53%)d0.21(1.63%)	0.000000043	1.666691561 Hartree
56	RY(4)C1 s(0.00%)p1.00(92.10%)d0.09(7.90%)	0.000000000	0.590626263 Hartree
57	RY(5)C1 s(67.90%)p0.12(8.12%)d0.35(23.98%)	0.000000000	0.732442983 Hartree
58	RY(6)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.719516771 Hartree
59	RY(7)C1 s(0.00%)p1.00(2.20%)d44.54(97.80%)	0.000000000	1.939436454 Hartree
60	RY(8)C1 s(91.55%)p0.02(1.38%)d0.08(7.06%)	0.000000000	2.209736727 Hartree
61	RY(9)C1 s(6.84%)p0.01(0.04%)d13.62(93.12%)	0.000000000	2.293103754 Hartree
62	RY(10)C1 s(25.83%)p0.00(0.07%)d2.87(74.10%)	0.000000000	2.330229260 Hartree
63	RY(1)C2 s(0.00%)p1.00(97.80%)d0.02(2.20%)	0.000214793	0.689231441 Hartree
64	RY(2)C2 s(0.00%)p1.00(8.03%)d11.45(91.97%)	0.000001086	2.942280673 Hartree
65	RY(3)C2 s(7.84%)p11.55(90.53%)d0.21(1.63%)	0.000000000	0.732442983 Hartree
66	RY(4)C2 s(91.55%)p0.02(1.38%)d0.08(7.06%)	0.000000043	1.666691561 Hartree
67	RY(5)C2 s(67.90%)p0.12(8.12%)d0.35(23.98%)	0.000000000	0.590626263 Hartree
68	RY(6)C2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.719516771 Hartree
69	RY(7)C2 s(0.00%)p1.00(92.10%)d0.09(7.90%)	0.000000000	2.209736727 Hartree
70	RY(8)C2 s(0.00%)p1.00(2.20%)d44.54(97.80%)	0.000000000	1.939436454 Hartree
71	RY(9)C2 s(6.84%)p0.01(0.04%)d13.62(93.12%)	0.000000000	2.293103757 Hartree
72	RY(10)C2 s(25.83%)p0.00(0.07%)d2.87(74.10%)	0.000000000	2.330229259 Hartree
73	RY(1)H3 s(100.00%)	0.000073778	0.625921199 Hartree
74	RY(1)H4 s(100.00%)	0.000073778	0.625921199 Hartree
75	RY(1)H5 s(100.00%)	0.000073778	0.625921199 Hartree
76	RY(1)H6 s(100.00%)	0.000073778	0.625921199 Hartree

Display Range		- / 76
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	180	0.999998063	-10.195386852 Hartree
2	CR(1)C2	181	0.999998063	-10.195386852 Hartree
3	LP(1)C1	182	0.967078651	-0.205458980 Hartree
4	LP(1)C2	183	0.967078651	-0.205458980 Hartree
5	BD(1)C1-C2	184, 185	0.999818294	-0.586431087 Hartree
6	BD(1)C1-H5	186, 187	0.998013276	-0.499880161 Hartree
7	BD(1)C1-H6	188, 189	0.998013276	-0.499880161 Hartree
8	BD(1)C2-H3	190, 191	0.998013276	-0.499880161 Hartree
9	BD(1)C2-H4	192, 193	0.998013276	-0.499880161 Hartree
10	BD*(1)C1-C2		0.000020509	0.482745346 Hartree
11	BD*(1)C1-H5		0.016051749	0.464925511 Hartree
12	BD*(1)C1-H6		0.016051749	0.464925511 Hartree
13	BD*(1)C2-H3		0.016051749	0.464925511 Hartree
14	BD*(1)C2-H4		0.016051749	0.464925511 Hartree
15	RY(1)C1	194	0.002063038	0.574000762 Hartree
16	RY(2)C1	195	0.000805032	2.137588241 Hartree
17	RY(3)C1	196	0.000139149	0.718146388 Hartree
18	RY(4)C1	197	0.000000000	0.772798568 Hartree
19	RY(5)C1	198	0.000000000	3.224891959 Hartree
20	RY(6)C1	199	0.000000000	1.651611360 Hartree
21	RY(7)C1	200	0.000000000	1.865317056 Hartree
22	RY(8)C1	201	0.000000676	1.174828617 Hartree
23	RY(9)C1	202	0.000000000	1.949049623 Hartree
24	RY(10)C1	203	0.000000048	2.678044269 Hartree
25	RY(1)C2	204	0.002063038	0.574000762 Hartree
26	RY(2)C2	205	0.000805032	2.137588241 Hartree
27	RY(3)C2	206	0.000139149	0.718146389 Hartree
28	RY(4)C2	207	0.000000676	1.174828618 Hartree
29	RY(5)C2	208	0.000000000	3.224891958 Hartree
30	RY(6)C2	209	0.000000000	1.651611360 Hartree
31	RY(7)C2	210	0.000000000	0.772798568 Hartree
32	RY(8)C2	211	0.000000000	1.865317056 Hartree
33	RY(9)C2	212	0.000000000	1.949049618 Hartree
34	RY(10)C2	213	0.000000048	2.678044273 Hartree
35	RY(1)H3	214	0.000932945	0.622468044 Hartree
36	RY(1)H4	215	0.000932945	0.622468044 Hartree
37	RY(1)H5	216	0.000932945	0.622468044 Hartree
38	RY(1)H6	217	0.000932945	0.622468044 Hartree
39	CR(1)C1	218	0.999997549	-10.182499093 Hartree
40	CR(1)C2	219	0.999997549	-10.182499093 Hartree
41	LP(1)C1	220	0.999657120	-0.553205150 Hartree
42	LP(1)C2	221	0.981019532	-0.473206099 Hartree
43	BD(1)C1-C2	222, 223	0.981019532	-0.473206099 Hartree
44	BD(1)C1-H5	224, 225	0.981019532	-0.473206099 Hartree
45	BD(1)C1-H6	226, 227	0.981019532	-0.473206099 Hartree
46	BD(1)C2-H3	228, 229	0.036812768	0.011802655 Hartree
47	BD(1)C2-H4	230, 231	0.036812768	0.011802655 Hartree
48	BD*(1)C1-C2		0.000122574	0.525666526 Hartree
49	BD*(1)C1-H5		0.000448647	0.489015791 Hartree
50	BD*(1)C1-H6		0.000448647	0.489015791 Hartree
51	BD*(1)C2-H3		0.000448647	0.489015791 Hartree
52	BD*(1)C2-H4		0.000448647	0.489015791 Hartree
53	RY(1)C1	232	0.000214793	0.689231441 Hartree
54	RY(2)C1	233	0.000001086	2.942280675 Hartree
55	RY(3)C1	234	0.000000043	1.666691561 Hartree
56	RY(4)C1	235	0.000000000	0.590626263 Hartree
57	RY(5)C1	236	0.000000000	0.732442983 Hartree
58	RY(6)C1	237	0.000000000	1.719516771 Hartree
59	RY(7)C1	238	0.000000000	1.939436454 Hartree
60	RY(8)C1	239	0.000000000	2.209736727 Hartree
61	RY(9)C1	240	0.000000000	2.293103754 Hartree
62	RY(10)C1	241	0.000000000	2.330229260 Hartree
63	RY(1)C2	242	0.000214793	0.689231441 Hartree
64	RY(2)C2	243	0.000001086	2.942280673 Hartree
65	RY(3)C2	244	0.000000000	0.732442983 Hartree
66	RY(4)C2	245	0.000000043	1.666691561 Hartree
67	RY(5)C2	246	0.000000000	0.590626263 Hartree
68	RY(6)C2	247	0.000000000	1.719516771 Hartree
69	RY(7)C2	248	0.000000000	2.209736727 Hartree
70	RY(8)C2	249	0.000000000	1.939436454 Hartree
71	RY(9)C2	250	0.000000000	2.293103757 Hartree
72	RY(10)C2	251	0.000000000	2.330229259 Hartree
73	RY(1)H3	252	0.000073778	0.625921199 Hartree
74	RY(1)H4	253	0.000073778	0.625921199 Hartree
75	RY(1)H5	254	0.000073778	0.625921199 Hartree
76	RY(1)H6	255	0.000073778	0.625921199 Hartree

THE MORE PROGRESS PHYSICAL SCIENCES MAKE, THE MORE THEY TEND TO ENTER THE DOMAIN OF MATHEMATICS, WHICH IS A KIND OF CENTRE TO WHICH THEY ALL CONVERGE. WE MAY EVEN JUDGE THE DEGREE OF PERFECTION TO WHICH A SCIENCE HAS ARRIVED BY THE FACILITY WITH WHICH IT MAY BE SUBMITTED TO CALCULATION. -- ADOLPHE QUETELET, 1796-1874