WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)
Method	B3LYP
Stoichiometry	C2H4
Symmetry	D2H
Basis	6-311+G(2d,p)
RB3LYP Energy	-78.617639673 Hartree
Dipole Moment	0.0000 Debye
Server	class (387058)
CPU time	67.7 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	147.3507364	4.91509150640
b	30.3255527	1.01155155478
c	25.1496277	0.83890128083

Atom	Symbol	Charge
1	C	-0.179329
2	C	-0.179329
3	H	0.089664
4	H	0.089664
5	H	0.089664
6	H	0.089664

					Show all
Orbital	Symmetry	Occupancy	Spin	Energy ()	Actions
1	AG	2	-	-10.17272
2	B1U	2	-	-10.17179
3	AG	2	-	-0.76788
4	B1U	2	-	-0.58516
5	B2U	2	-	-0.4758
6	AG	2	-	-0.42881
7	B3G	2	-	-0.36109
8	B3U	2	-	-0.28177
9	B2G	0	-	-0.01025
10	AG	0	-	0.02025
11	B1U	0	-	0.03237
12	B2U	0	-	0.04284
13	B3U	0	-	0.06629
14	B3G	0	-	0.08148
15	AG	0	-	0.0848
16	B2G	0	-	0.12387
17	AG	0	-	0.13872
18	B1U	0	-	0.15212
19	B2U	0	-	0.16506
20	B1U	0	-	0.20174
21	B3G	0	-	0.27655
22	B1U	0	-	0.30956
23	B2U	0	-	0.40241
24	AG	0	-	0.40519
25	AG	0	-	0.49544
26	B1U	0	-	0.51732
27	B3U	0	-	0.52213
28	B1G	0	-	0.53355
29	B2U	0	-	0.56725
30	B2G	0	-	0.59354
31	AG	0	-	0.64727
32	B1U	0	-	0.64791
33	B3G	0	-	0.69373
34	B3U	0	-	0.73589
35	AU	0	-	0.76093
36	B3G	0	-	0.76635
37	B1U	0	-	0.82136
38	AG	0	-	0.8361
39	B2U	0	-	1.0512
40	B3G	0	-	1.10316
41	B2G	0	-	1.1728
42	AG	0	-	1.23164
43	B1U	0	-	1.24118
44	B1U	0	-	1.39455
45	B2U	0	-	1.65501
46	B1G	0	-	1.67023
47	B3U	0	-	1.717
48	B2G	0	-	1.72607
49	B3G	0	-	1.99529
50	AU	0	-	2.1058
51	B1U	0	-	2.13234
52	AG	0	-	2.13287
53	B2U	0	-	2.2011
54	AG	0	-	2.23818
55	B2U	0	-	2.4728
56	B3G	0	-	2.58198
57	B1U	0	-	2.59184
58	B3U	0	-	2.71202
59	B1U	0	-	2.78343
60	AG	0	-	2.78401
61	B2G	0	-	2.8655
62	AG	0	-	2.96395
63	B3U	0	-	3.06221
64	B3G	0	-	3.0839
65	B2U	0	-	3.17529
66	AG	0	-	3.20056
67	B1G	0	-	3.20736
68	AU	0	-	3.32297
69	B3G	0	-	3.33983
70	B1U	0	-	3.51246
71	B2G	0	-	3.66067
72	AG	0	-	3.72397
73	B1U	0	-	3.77158
74	B2U	0	-	4.02185
75	B3G	0	-	4.21255
76	B1U	0	-	4.89327
77	AG	0	-	23.76322
78	B1U	0	-	24.11095
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.36733
2	C	-0.36733
3	H	0.18366
4	H	0.18366
5	H	0.18366
6	H	0.18366

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	C1 Cor(1S)	1.999282595	-	-10.030610825
2	C1 Val(2S)	1.057240572	-	-0.233086685
3	C1 Ryd(3S)	0.004340202	-	0.599586101
4	C1 Ryd(4S)	0.000123535	-	0.603583137
5	C1 Ryd(5S)	0.000000367	-	22.806865994
6	C1 Val(2p)	0.997461544	-	-0.120462189
7	C1 Ryd(3p)	0.001590636	-	0.467680465
8	C1 Ryd(5p)	0.000000809	-	2.482815606
9	C1 Ryd(4p)	0.000036253	-	0.492458147
10	C1 Val(2p)	1.168531455	-	-0.041916813
11	C1 Ryd(4p)	0.003018129	-	0.774044921
12	C1 Ryd(5p)	0.000075840	-	2.724457470
13	C1 Ryd(3p)	0.000021068	-	0.681785107
14	C1 Val(2p)	1.127208020	-	-0.073532439
15	C1 Ryd(3p)	0.003411692	-	0.517139833
16	C1 Ryd(5p)	0.000185654	-	2.859843347
17	C1 Ryd(4p)	0.000071672	-	0.883426996
18	C1 Ryd(3d)	0.000000000	-	1.604840881
19	C1 Ryd(4d)	0.000000000	-	2.315375506
20	C1 Ryd(3d)	0.000455263	-	1.877180370
21	C1 Ryd(4d)	0.000009732	-	2.405577175
22	C1 Ryd(3d)	0.000896876	-	2.260876853
23	C1 Ryd(4d)	0.000288472	-	2.566896553
24	C1 Ryd(3d)	0.001119905	-	1.991103462
25	C1 Ryd(4d)	0.000051910	-	2.552452407
26	C1 Ryd(3d)	0.001876548	-	2.497449214
27	C1 Ryd(4d)	0.000026703	-	2.785884192
28	C2 Cor(1S)	1.999282595	-	-10.030610825
29	C2 Val(2S)	1.057240572	-	-0.233086685
30	C2 Ryd(3S)	0.004340202	-	0.599586101
31	C2 Ryd(4S)	0.000123535	-	0.603583139
32	C2 Ryd(5S)	0.000000367	-	22.806865992
33	C2 Val(2p)	0.997461544	-	-0.120462189
34	C2 Ryd(3p)	0.001590636	-	0.467680465
35	C2 Ryd(5p)	0.000000809	-	2.482815606
36	C2 Ryd(4p)	0.000036253	-	0.492458147
37	C2 Val(2p)	1.168531455	-	-0.041916813
38	C2 Ryd(4p)	0.003018129	-	0.774044921
39	C2 Ryd(5p)	0.000075840	-	2.724457470
40	C2 Ryd(3p)	0.000021068	-	0.681785107
41	C2 Val(2p)	1.127208020	-	-0.073532439
42	C2 Ryd(3p)	0.003411692	-	0.517139833
43	C2 Ryd(5p)	0.000185654	-	2.859843347
44	C2 Ryd(4p)	0.000071672	-	0.883426996
45	C2 Ryd(3d)	0.000000000	-	1.604840881
46	C2 Ryd(4d)	0.000000000	-	2.315375506
47	C2 Ryd(3d)	0.000455263	-	1.877180370
48	C2 Ryd(4d)	0.000009732	-	2.405577175
49	C2 Ryd(3d)	0.000896876	-	2.260876853
50	C2 Ryd(4d)	0.000288472	-	2.566896553
51	C2 Ryd(3d)	0.001119905	-	1.991103462
52	C2 Ryd(4d)	0.000051910	-	2.552452407
53	C2 Ryd(3d)	0.001876548	-	2.497449214
54	C2 Ryd(4d)	0.000026703	-	2.785884192
55	H3 Val(1S)	0.814477351	-	0.034804338
56	H3 Ryd(2S)	0.001074652	-	0.604998116
57	H3 Ryd(3S)	0.000112103	-	2.109828683
58	H3 Ryd(2p)	0.000222882	-	1.803967513
59	H3 Ryd(2p)	0.000326822	-	2.640965650
60	H3 Ryd(2p)	0.000123464	-	2.422913147
61	H4 Val(1S)	0.814477351	-	0.034804338
62	H4 Ryd(2S)	0.001074652	-	0.604998116
63	H4 Ryd(3S)	0.000112103	-	2.109828683
64	H4 Ryd(2p)	0.000222882	-	1.803967513
65	H4 Ryd(2p)	0.000326822	-	2.640965650
66	H4 Ryd(2p)	0.000123464	-	2.422913147
67	H5 Val(1S)	0.814477351	-	0.034804338
68	H5 Ryd(2S)	0.001074652	-	0.604998116
69	H5 Ryd(3S)	0.000112103	-	2.109828683
70	H5 Ryd(2p)	0.000222882	-	1.803967513
71	H5 Ryd(2p)	0.000326822	-	2.640965650
72	H5 Ryd(2p)	0.000123464	-	2.422913147
73	H6 Val(1S)	0.814477351	-	0.034804338
74	H6 Ryd(2S)	0.001074652	-	0.604998116
75	H6 Ryd(3S)	0.000112103	-	2.109828683
76	H6 Ryd(2p)	0.000222882	-	1.803967513
77	H6 Ryd(2p)	0.000326822	-	2.640965650
78	H6 Ryd(2p)	0.000123464	-	2.422913147

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	BD(1)C1(C2) 1s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.999554236	-	-0.124122224
2	BD(1)C2(C1) 2s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.999554236	-	-0.124122224
3	BD(2)C1(C2) 1s(40.96%)p1.44(58.87%)d0.00(0.17%)	0.999742613	-	-0.059566645
4	BD(2)C2(C1) 2s(40.96%)p1.44(58.87%)d0.00(0.17%)	0.999742613	-	-0.059566645
5	BD(1)C1(H5) 1s(29.60%)p2.37(70.30%)d0.00(0.09%)	1.181326135	-	-0.130940850
6	BD(1)H5(C1) 5s(99.96%)p0.00(0.04%)	0.814791378	-	0.037270744
7	BD(1)C1(H6) 1s(29.60%)p2.37(70.30%)d0.00(0.09%)	1.181326135	-	-0.130940850
8	BD(1)H6(C1) 6s(99.96%)p0.00(0.04%)	0.814791378	-	0.037270744
9	BD(1)C2(H3) 2s(29.60%)p2.37(70.30%)d0.00(0.09%)	1.181326135	-	-0.130940850
10	BD(1)H3(C2) 3s(99.96%)p0.00(0.04%)	0.814791378	-	0.037270744
11	BD(1)C2(H4) 2s(29.60%)p2.37(70.30%)d0.00(0.09%)	1.181326135	-	-0.130940850
12	BD(1)H4(C2) 4s(99.96%)p0.00(0.04%)	0.814791378	-	0.037270744
13	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999285483	-	-10.030913718
14	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999285483	-	-10.030913718
15	RY*(1)C1 s(0.00%)p1.00(91.47%)d0.09(8.53%)	0.003369238	-	0.951212336
16	RY*(2)C1 s(48.55%)p1.03(50.04%)d0.03(1.41%)	0.002539971	-	1.144363960
17	RY*(3)C1 s(41.03%)p0.88(36.01%)d0.56(22.96%)	0.000165753	-	0.802238997
18	RY*(4)C1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	-	0.472972262
19	RY*(5)C1 s(0.00%)p1.00(100.00%)	0.000000000	-	2.482815797
20	RY*(6)C1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	-0.000000000	-	0.492183088
21	RY*(7)C1 s(99.92%)p0.00(0.06%)d0.00(0.03%)	0.000000000	-	22.877942357
22	RY*(8)C1 s(0.00%)p1.00(100.00%)	0.000000000	-	2.788619496
23	RY*(9)C1 s(0.00%)p1.00(100.00%)	-0.000000000	-	0.656283833
24	RY*(10)C1 s(51.05%)p0.61(31.32%)d0.35(17.63%)	0.000000073	-	0.773724687
25	RY*(11)C1 s(12.47%)p6.81(84.90%)d0.21(2.63%)	0.000003256	-	2.252088776
26	RY*(12)C1 s(1.49%)p65.37(97.39%)d0.75(1.12%)	0.000001221	-	0.897814545
27	RY*(13)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	-	1.604840881
28	RY*(14)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	-	2.315375506
29	RY*(15)C1 s(0.00%)p1.00(0.05%)d99.99(99.95%)	0.000000000	-	1.875787601
30	RY*(16)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	-	2.405613050
31	RY*(17)C1 s(0.00%)p1.00(0.60%)d99.99(99.40%)	0.000000000	-	2.255047416
32	RY*(18)C1 s(0.00%)p1.00(8.01%)d11.48(91.99%)	0.000000000	-	2.355026760
33	RY*(19)C1 s(0.45%)p0.25(0.11%)d99.99(99.44%)	0.000009085	-	1.979648396
34	RY*(20)C1 s(1.39%)p0.22(0.31%)d70.58(98.29%)	0.000000910	-	2.574002941
35	RY*(21)C1 s(39.08%)p0.00(0.06%)d1.56(60.87%)	0.000001222	-	1.755533845
36	RY*(22)C1 s(4.40%)p0.06(0.25%)d21.65(95.35%)	0.000000120	-	3.015062543
37	RY*(1)C2 s(0.00%)p1.00(91.47%)d0.09(8.53%)	0.003369238	-	0.951212336
38	RY*(2)C2 s(48.55%)p1.03(50.04%)d0.03(1.41%)	0.002539971	-	1.144363960
39	RY*(3)C2 s(41.03%)p0.88(36.01%)d0.56(22.96%)	0.000165753	-	0.802238997
40	RY*(4)C2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	-	0.472972262
41	RY*(5)C2 s(0.00%)p1.00(100.00%)	0.000000000	-	2.482815797
42	RY*(6)C2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	-0.000000000	-	0.492183088
43	RY*(7)C2 s(99.92%)p0.00(0.06%)d0.00(0.03%)	0.000000000	-	22.877942355
44	RY*(8)C2 s(0.00%)p1.00(100.00%)	0.000000000	-	2.788619496
45	RY*(9)C2 s(0.00%)p1.00(100.00%)	-0.000000000	-	0.656283833
46	RY*(10)C2 s(51.05%)p0.61(31.32%)d0.35(17.63%)	0.000000073	-	0.773724688
47	RY*(11)C2 s(12.47%)p6.81(84.90%)d0.21(2.63%)	0.000003256	-	2.252088775
48	RY*(12)C2 s(1.49%)p65.37(97.39%)d0.75(1.12%)	0.000001221	-	0.897814545
49	RY*(13)C2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	-	1.604840881
50	RY*(14)C2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	-	2.315375506
51	RY*(15)C2 s(0.00%)p1.00(0.05%)d99.99(99.95%)	-0.000000000	-	1.875787601
52	RY*(16)C2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	-0.000000000	-	2.405613050
53	RY*(17)C2 s(0.00%)p1.00(0.60%)d99.99(99.40%)	0.000000000	-	2.255047416
54	RY*(18)C2 s(0.00%)p1.00(8.01%)d11.48(91.99%)	0.000000000	-	2.355026760
55	RY*(19)C2 s(0.45%)p0.25(0.11%)d99.99(99.44%)	0.000009085	-	1.979648397
56	RY*(20)C2 s(1.39%)p0.22(0.31%)d70.58(98.29%)	0.000000910	-	2.574002941
57	RY*(21)C2 s(39.08%)p0.00(0.06%)d1.56(60.87%)	0.000001222	-	1.755533846
58	RY*(22)C2 s(4.40%)p0.06(0.25%)d21.65(95.35%)	0.000000120	-	3.015062543
59	RY*(1)H3 s(96.42%)p0.04(3.58%)	0.001115021	-	0.640101099
60	RY*(2)H3 s(0.00%)p1.00(100.00%)	0.000222882	-	1.803967513
61	RY*(3)H3 s(76.55%)p0.31(23.45%)	0.000131244	-	2.142162133
62	RY*(4)H3 s(25.33%)p2.95(74.67%)	0.000052175	-	2.309658157
63	RY*(5)H3 s(1.74%)p56.40(98.26%)	0.000024573	-	2.684317801
64	RY*(1)H4 s(96.42%)p0.04(3.58%)	0.001115021	-	0.640101099
65	RY*(2)H4 s(0.00%)p1.00(100.00%)	0.000222882	-	1.803967513
66	RY*(3)H4 s(76.55%)p0.31(23.45%)	0.000131244	-	2.142162133
67	RY*(4)H4 s(25.33%)p2.95(74.67%)	0.000052175	-	2.309658157
68	RY*(5)H4 s(1.74%)p56.40(98.26%)	0.000024573	-	2.684317801
69	RY*(1)H5 s(96.42%)p0.04(3.58%)	0.001115021	-	0.640101099
70	RY*(2)H5 s(0.00%)p1.00(100.00%)	0.000222882	-	1.803967513
71	RY*(3)H5 s(76.55%)p0.31(23.45%)	0.000131244	-	2.142162133
72	RY*(4)H5 s(25.33%)p2.95(74.67%)	0.000052175	-	2.309658157
73	RY*(5)H5 s(1.74%)p56.40(98.26%)	0.000024573	-	2.684317801
74	RY*(1)H6 s(96.42%)p0.04(3.58%)	0.001115021	-	0.640101099
75	RY*(2)H6 s(0.00%)p1.00(100.00%)	0.000222882	-	1.803967513
76	RY*(3)H6 s(76.55%)p0.31(23.45%)	0.000131244	-	2.142162133
77	RY*(4)H6 s(25.33%)p2.95(74.67%)	0.000052175	-	2.309658157
78	RY*(5)H6 s(1.74%)p56.40(98.26%)	0.000024573	-	2.684317801

					Show all
Orbital	Description	NHOs	Occupancy	Spin	Energy ()	Actions
1	BD(1)C1-C2	2552, 2553	1.999108472	-	-0.280879048
2	BD(2)C1-C2	2554, 2555	1.996106103	-	-0.765323256
3	BD(1)C1-H5	2556, 2557	1.984305665	-	-0.523198782
4	BD(1)C1-H6	2558, 2559	1.984305665	-	-0.523198782
5	BD(1)C2-H3	2560, 2561	1.984305665	-	-0.523198782
6	BD(1)C2-H4	2562, 2563	1.984305665	-	-0.523198782
7	CR(1)C1	2564	1.999285483	-	-10.030913718
8	CR(1)C2	2565	1.999285483	-	-10.030913718
9	RY*(1)C1	2566	0.003369238	-	0.951212336
10	RY*(2)C1	2567	0.002539971	-	1.144363960
11	RY*(3)C1	2568	0.000165753	-	0.802238997
12	RY*(4)C1	2569	0.000000000	-	0.472972262
13	RY*(5)C1	2570	0.000000000	-	2.482815797
14	RY*(6)C1	2571	-0.000000000	-	0.492183088
15	RY*(7)C1	2572	0.000000000	-	22.877942357
16	RY*(8)C1	2573	0.000000000	-	2.788619496
17	RY*(9)C1	2574	-0.000000000	-	0.656283833
18	RY*(10)C1	2575	0.000000073	-	0.773724687
19	RY*(11)C1	2576	0.000003256	-	2.252088776
20	RY*(12)C1	2577	0.000001221	-	0.897814545
21	RY*(13)C1	2578	0.000000000	-	1.604840881
22	RY*(14)C1	2579	0.000000000	-	2.315375506
23	RY*(15)C1	2580	0.000000000	-	1.875787601
24	RY*(16)C1	2581	0.000000000	-	2.405613050
25	RY*(17)C1	2582	0.000000000	-	2.255047416
26	RY*(18)C1	2583	0.000000000	-	2.355026760
27	RY*(19)C1	2584	0.000009085	-	1.979648396
28	RY*(20)C1	2585	0.000000910	-	2.574002941
29	RY*(21)C1	2586	0.000001222	-	1.755533845
30	RY*(22)C1	2587	0.000000120	-	3.015062543
31	RY*(1)C2	2588	0.003369238	-	0.951212336
32	RY*(2)C2	2589	0.002539971	-	1.144363960
33	RY*(3)C2	2590	0.000165753	-	0.802238997
34	RY*(4)C2	2591	0.000000000	-	0.472972262
35	RY*(5)C2	2592	0.000000000	-	2.482815797
36	RY*(6)C2	2593	-0.000000000	-	0.492183088
37	RY*(7)C2	2594	0.000000000	-	22.877942355
38	RY*(8)C2	2595	0.000000000	-	2.788619496
39	RY*(9)C2	2596	-0.000000000	-	0.656283833
40	RY*(10)C2	2597	0.000000073	-	0.773724688
41	RY*(11)C2	2598	0.000003256	-	2.252088775
42	RY*(12)C2	2599	0.000001221	-	0.897814545
43	RY*(13)C2	2600	0.000000000	-	1.604840881
44	RY*(14)C2	2601	0.000000000	-	2.315375506
45	RY*(15)C2	2602	-0.000000000	-	1.875787601
46	RY*(16)C2	2603	-0.000000000	-	2.405613050
47	RY*(17)C2	2604	0.000000000	-	2.255047416
48	RY*(18)C2	2605	0.000000000	-	2.355026760
49	RY*(19)C2	2606	0.000009085	-	1.979648397
50	RY*(20)C2	2607	0.000000910	-	2.574002941
51	RY*(21)C2	2608	0.000001222	-	1.755533846
52	RY*(22)C2	2609	0.000000120	-	3.015062543
53	RY*(1)H3	2610	0.001115021	-	0.640101099
54	RY*(2)H3	2611	0.000222882	-	1.803967513
55	RY*(3)H3	2612	0.000131244	-	2.142162133
56	RY*(4)H3	2613	0.000052175	-	2.309658157
57	RY*(5)H3	2614	0.000024573	-	2.684317801
58	RY*(1)H4	2615	0.001115021	-	0.640101099
59	RY*(2)H4	2616	0.000222882	-	1.803967513
60	RY*(3)H4	2617	0.000131244	-	2.142162133
61	RY*(4)H4	2618	0.000052175	-	2.309658157
62	RY*(5)H4	2619	0.000024573	-	2.684317801
63	RY*(1)H5	2620	0.001115021	-	0.640101099
64	RY*(2)H5	2621	0.000222882	-	1.803967513
65	RY*(3)H5	2622	0.000131244	-	2.142162133
66	RY*(4)H5	2623	0.000052175	-	2.309658157
67	RY*(5)H5	2624	0.000024573	-	2.684317801
68	RY*(1)H6	2625	0.001115021	-	0.640101099
69	RY*(2)H6	2626	0.000222882	-	1.803967513
70	RY*(3)H6	2627	0.000131244	-	2.142162133
71	RY*(4)H6	2628	0.000052175	-	2.309658157
72	RY*(5)H6	2629	0.000024573	-	2.684317801
73	BD*(1)C1-C2		0.000000000	-	0.032634599
74	BD*(2)C1-C2		0.003379121	-	0.646189966
75	BD*(1)C1-H5		0.011811848	-	0.429528676
76	BD*(1)C1-H6		0.011811848	-	0.429528676
77	BD*(1)C2-H3		0.011811848	-	0.429528676
78	BD*(1)C2-H4		0.011811848	-	0.429528676

FROM AN ANONYMOUS WRITER, ON PERSPECTIVE: MAN, DESPITE HIS ARTISTIC PRETENSIONS, HIS SOPHISTICATION AND MANY ACCOMPLISHMENTS, OWES THE FACT OF HIS EXISTENCE TO A SIX-INCH LAYER OF TOPSOIL AND THE FACT THAT IT RAINS.