WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Method	B3LYP
Stoichiometry	C2H6O
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-155.03379916 Hartree
Dipole Moment	1.5614 Debye
Server	class (62628)
CPU time	5.4 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	34.9818235	1.16686803042
b	9.3510517	0.31191750995
c	8.1320538	0.27125611679

Atom	Symbol	Charge
1	C	-0.441656
2	C	-0.025725
3	O	-0.613080
4	H	0.389451
5	H	0.117849
6	H	0.117849
7	H	0.157820
8	H	0.157820
9	H	0.139671

					Show all
Orbital	Symmetry	Occupancy	Spin	Energy ()	Actions
1	-	2	-	-19.13709
2	-	2	-	-10.22826
3	-	2	-	-10.1717
4	-	2	-	-1.00887
5	-	2	-	-0.74322
6	-	2	-	-0.60562
7	-	2	-	-0.51041
8	-	2	-	-0.45899
9	-	2	-	-0.39458
10	-	2	-	-0.37884
11	-	2	-	-0.3606
12	-	2	-	-0.32521
13	-	2	-	-0.26153
14	-	0	-	0.07659
15	-	0	-	0.1192
16	-	0	-	0.15743
17	-	0	-	0.1622
18	-	0	-	0.1756
19	-	0	-	0.1993
20	-	0	-	0.21414
21	-	0	-	0.24007
22	-	0	-	0.52869
23	-	0	-	0.55882
24	-	0	-	0.56221
25	-	0	-	0.58415
26	-	0	-	0.66999
27	-	0	-	0.68388
28	-	0	-	0.80847
29	-	0	-	0.85089
30	-	0	-	0.87436
31	-	0	-	0.89565
32	-	0	-	0.90855
33	-	0	-	0.93579
34	-	0	-	0.99229
35	-	0	-	1.02276
36	-	0	-	1.02602
37	-	0	-	1.16348
38	-	0	-	1.3758
39	-	0	-	1.44688
40	-	0	-	1.48448
41	-	0	-	1.6552
42	-	0	-	1.7461
43	-	0	-	1.78939
44	-	0	-	1.92578
45	-	0	-	1.94699
46	-	0	-	2.03741
47	-	0	-	2.16775
48	-	0	-	2.22142
49	-	0	-	2.32837
50	-	0	-	2.38194
51	-	0	-	2.40821
52	-	0	-	2.49395
53	-	0	-	2.61492
54	-	0	-	2.83967
55	-	0	-	3.71824
56	-	0	-	4.17283
57	-	0	-	4.39861
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.69822
2	C	-0.09494
3	O	-0.75507
4	H	0.46945
5	H	0.19033
6	H	0.19033
7	H	0.23403
8	H	0.23403
9	H	0.23007

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	C1 Cor(1S)	1.999453761	-	-10.043811812
2	C1 Val(2S)	1.114986869	-	-0.257452059
3	C1 Ryd(3S)	0.000542814	-	1.232457518
4	C1 Ryd(4S)	0.000012972	-	4.237674288
5	C1 Val(2p)	1.144829753	-	-0.071906471
6	C1 Ryd(3p)	0.001887436	-	0.607300083
7	C1 Val(2p)	1.181082615	-	-0.072180748
8	C1 Ryd(3p)	0.001182325	-	0.605142695
9	C1 Val(2p)	1.249965908	-	-0.074757303
10	C1 Ryd(3p)	0.001072338	-	0.626238195
11	C1 Ryd(3d)	0.000869019	-	2.239183236
12	C1 Ryd(3d)	0.000096037	-	1.812617529
13	C1 Ryd(3d)	0.001200323	-	2.201553411
14	C1 Ryd(3d)	0.000334116	-	1.911365165
15	C1 Ryd(3d)	0.000705648	-	2.103823725
16	C2 Cor(1S)	1.999326291	-	-10.112632839
17	C2 Val(2S)	1.026444044	-	-0.242149763
18	C2 Ryd(3S)	0.002644106	-	1.195891357
19	C2 Ryd(4S)	0.000044524	-	4.226407546
20	C2 Val(2p)	0.808771464	-	-0.060416749
21	C2 Ryd(3p)	0.001536898	-	0.581529543
22	C2 Val(2p)	1.036895353	-	-0.065529208
23	C2 Ryd(3p)	0.002201692	-	0.589090639
24	C2 Val(2p)	1.208596606	-	-0.075410761
25	C2 Ryd(3p)	0.001463338	-	0.718121454
26	C2 Ryd(3d)	0.001716607	-	2.290141207
27	C2 Ryd(3d)	0.001174740	-	1.854413072
28	C2 Ryd(3d)	0.001887949	-	2.188599931
29	C2 Ryd(3d)	0.001313979	-	2.019815178
30	C2 Ryd(3d)	0.000920468	-	2.130546303
31	O3 Cor(1S)	1.999837556	-	-18.953809554
32	O3 Val(2S)	1.694148079	-	-0.867248509
33	O3 Ryd(3S)	0.001586750	-	1.426536725
34	O3 Ryd(4S)	0.000006642	-	3.642499338
35	O3 Val(2p)	1.400019357	-	-0.255470606
36	O3 Ryd(3p)	0.002083417	-	1.167138241
37	O3 Val(2p)	1.687672984	-	-0.283046123
38	O3 Ryd(3p)	0.000924467	-	1.095139340
39	O3 Val(2p)	1.960622045	-	-0.278613593
40	O3 Ryd(3p)	0.001996758	-	1.012935857
41	O3 Ryd(3d)	0.001706615	-	2.563163227
42	O3 Ryd(3d)	0.000051761	-	1.923502775
43	O3 Ryd(3d)	0.001922053	-	1.853660188
44	O3 Ryd(3d)	0.001539311	-	2.012747234
45	O3 Ryd(3d)	0.000955669	-	2.227896552
46	H4 Val(1S)	0.529080016	-	0.142108100
47	H4 Ryd(2S)	0.001473129	-	0.606510513
48	H5 Val(1S)	0.807583469	-	0.069861523
49	H5 Ryd(2S)	0.002087822	-	0.635144762
50	H6 Val(1S)	0.807583469	-	0.069861523
51	H6 Ryd(2S)	0.002087822	-	0.635144762
52	H7 Val(1S)	0.764450340	-	0.096605234
53	H7 Ryd(2S)	0.001519493	-	0.655402134
54	H8 Val(1S)	0.764450340	-	0.096605234
55	H8 Ryd(2S)	0.001519493	-	0.655402134
56	H9 Val(1S)	0.769160422	-	0.084802141
57	H9 Ryd(2S)	0.000770731	-	0.649399454

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	BD(1)C1(C2) 1s(27.77%)p2.60(72.19%)d0.00(0.04%)	1.006771534	-	-0.099405218
2	BD(1)C2(C1) 2s(28.97%)p2.45(70.98%)d0.00(0.05%)	0.997449665	-	-0.096223577
3	BD(1)C1(H7) 1s(24.20%)p3.13(75.74%)d0.00(0.06%)	1.233577469	-	-0.119929988
4	BD(1)H7(C1) 7s(100.00%)	0.764447736	-	0.097681824
5	BD(1)C1(H8) 1s(24.20%)p3.13(75.74%)d0.00(0.06%)	1.233577469	-	-0.119929988
6	BD(1)H8(C1) 8s(100.00%)	0.764447736	-	0.097681824
7	BD(1)C1(H9) 1s(23.85%)p3.19(76.08%)d0.00(0.06%)	1.220652549	-	-0.119154762
8	BD(1)H9(C1) 9s(100.00%)	0.769160399	-	0.084702187
9	BD(1)C2(O3) 2s(20.93%)p3.77(78.83%)d0.01(0.24%)	0.671555794	-	-0.064086084
10	BD(1)O3(C2) 3s(29.59%)p2.38(70.33%)d0.00(0.08%)	1.340275203	-	-0.421018815
11	BD(1)C2(H5) 2s(25.14%)p2.98(74.78%)d0.00(0.08%)	1.209266036	-	-0.127423032
12	BD(1)H5(C2) 5s(100.00%)	0.807558873	-	0.072987102
13	BD(1)C2(H6) 2s(25.14%)p2.98(74.78%)d0.00(0.08%)	1.209266036	-	-0.127423032
14	BD(1)H6(C2) 6s(100.00%)	0.807558873	-	0.072987102
15	BD(1)O3(H4) 3s(19.68%)p4.08(80.21%)d0.01(0.11%)	1.465564957	-	-0.391882803
16	BD(1)H4(O3) 4s(100.00%)	0.529076326	-	0.143842634
17	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999453468	-	-10.043563740
18	CR(1)C2 s(100.00%)	1.999325492	-	-10.112552223
19	CR(1)O3 s(100.00%)p0.00(0.00%)	1.999837987	-	-18.953883194
20	LP(1)O3 s(50.75%)p0.97(49.19%)d0.00(0.06%)	1.982998100	-	-0.590132662
21	LP(2)O3 s(0.00%)p1.00(99.91%)d0.00(0.09%)	1.962855239	-	-0.280406156
22	RY*(1)C1 s(2.11%)p44.11(93.10%)d2.27(4.79%)	0.002286253	-	0.764283838
23	RY*(2)C1 s(0.00%)p1.00(77.08%)d0.30(22.92%)	0.001170374	-	0.987053753
24	RY*(3)C1 s(39.50%)p1.49(58.76%)d0.04(1.74%)	0.000383827	-	0.858066490
25	RY*(4)C1 s(48.16%)p0.84(40.45%)d0.24(11.38%)	0.000199646	-	1.150197822
26	RY*(5)C1 s(0.00%)p1.00(21.39%)d3.68(78.61%)	0.000083804	-	1.778735403
27	RY*(6)C1 s(14.49%)p0.21(3.01%)d5.69(82.49%)	0.000058953	-	2.145361483
28	RY*(7)C1 s(0.00%)p1.00(1.61%)d61.04(98.39%)	0.000000000	-	1.870753224
29	RY*(8)C1 s(94.39%)p0.03(2.43%)d0.03(3.18%)	0.000000210	-	3.962679353
30	RY*(9)C1 s(1.22%)p1.83(2.22%)d79.42(96.57%)	0.000004624	-	1.965516232
31	RY*(10)C1 s(0.11%)p1.73(0.19%)d99.99(99.70%)	0.000001752	-	2.076583551
32	RY*(1)C2 s(28.74%)p1.85(53.05%)d0.63(18.21%)	0.002665236	-	1.055145310
33	RY*(2)C2 s(0.00%)p1.00(24.93%)d3.01(75.07%)	0.001835354	-	1.587007645
34	RY*(3)C2 s(5.39%)p8.83(47.65%)d8.70(46.95%)	0.001420036	-	1.322638703
35	RY*(4)C2 s(0.00%)p1.00(49.18%)d1.03(50.82%)	0.001273789	-	1.578028800
36	RY*(5)C2 s(8.26%)p6.19(51.09%)d4.92(40.65%)	0.000601056	-	1.294367024
37	RY*(6)C2 s(2.97%)p12.17(36.17%)d20.47(60.86%)	0.000235880	-	1.710041866
38	RY*(7)C2 s(60.48%)p0.12(7.27%)d0.53(32.25%)	0.000043497	-	1.668417882
39	RY*(8)C2 s(90.93%)p0.05(4.97%)d0.05(4.10%)	0.000000063	-	3.864376383
40	RY*(9)C2 s(0.00%)p1.00(26.00%)d2.85(74.00%)	0.000000000	-	1.591292092
41	RY*(10)C2 s(3.04%)p0.10(0.31%)d31.74(96.64%)	0.000000126	-	2.094809154
42	RY*(1)O3 s(0.00%)p1.00(94.05%)d0.06(5.95%)	0.001724446	-	1.034060395
43	RY*(2)O3 s(23.43%)p2.66(62.31%)d0.61(14.26%)	0.001542962	-	1.258094515
44	RY*(3)O3 s(52.04%)p0.86(44.75%)d0.06(3.21%)	0.000219890	-	1.526386518
45	RY*(4)O3 s(16.53%)p3.97(65.71%)d1.07(17.75%)	0.000022677	-	1.333117601
46	RY*(5)O3 s(99.56%)p0.00(0.32%)d0.00(0.13%)	0.000001105	-	3.653734350
47	RY*(6)O3 s(6.35%)p2.11(13.42%)d12.64(80.23%)	0.000005818	-	2.303549540
48	RY*(7)O3 s(0.00%)p1.00(2.88%)d33.75(97.12%)	0.000003071	-	1.924694808
49	RY*(8)O3 s(0.00%)p1.00(3.17%)d30.53(96.83%)	0.000009861	-	1.833136179
50	RY*(9)O3 s(0.70%)p13.82(9.72%)d99.99(89.58%)	0.000008251	-	1.952281412
51	RY*(10)O3 s(1.36%)p2.98(4.05%)d69.47(94.59%)	0.000003895	-	2.105299403
52	RY*(1)H4 s(100.00%)	0.001476818	-	0.604775979
53	RY*(1)H5 s(100.00%)	0.002112418	-	0.632019184
54	RY*(1)H6 s(100.00%)	0.002112418	-	0.632019184
55	RY*(1)H7 s(100.00%)	0.001522097	-	0.654325544
56	RY*(1)H8 s(100.00%)	0.001522097	-	0.654325544
57	RY*(1)H9 s(100.00%)	0.000770754	-	0.649499408

					Show all
Orbital	Description	NHOs	Occupancy	Spin	Energy ()	Actions
1	BD(1)C1-C2	69, 70	1.991886808	-	-0.598258640
2	BD(1)C1-H7	71, 72	1.989716374	-	-0.486076679
3	BD(1)C1-H8	73, 74	1.989716374	-	-0.486076679
4	BD(1)C1-H9	75, 76	1.985577695	-	-0.490588512
5	BD(1)C2-O3	77, 78	1.996173255	-	-0.791625855
6	BD(1)C2-H5	79, 80	1.989582030	-	-0.500531122
7	BD(1)C2-H6	81, 82	1.989582031	-	-0.500531122
8	BD(1)O3-H4	83, 84	1.989525058	-	-0.689675968
9	CR(1)C1	85	1.999453468	-	-10.043563740
10	CR(1)C2	86	1.999325492	-	-10.112552223
11	CR(1)O3	87	1.999837987	-	-18.953883194
12	LP(1)O3	88	1.982998100	-	-0.590132662
13	LP(2)O3	89	1.962855239	-	-0.280406156
14	RY*(1)C1	90	0.002286253	-	0.764283838
15	RY*(2)C1	91	0.001170374	-	0.987053753
16	RY*(3)C1	92	0.000383827	-	0.858066490
17	RY*(4)C1	93	0.000199646	-	1.150197822
18	RY*(5)C1	94	0.000083804	-	1.778735403
19	RY*(6)C1	95	0.000058953	-	2.145361483
20	RY*(7)C1	96	0.000000000	-	1.870753224
21	RY*(8)C1	97	0.000000210	-	3.962679353
22	RY*(9)C1	98	0.000004624	-	1.965516232
23	RY*(10)C1	99	0.000001752	-	2.076583551
24	RY*(1)C2	100	0.002665236	-	1.055145310
25	RY*(2)C2	101	0.001835354	-	1.587007645
26	RY*(3)C2	102	0.001420036	-	1.322638703
27	RY*(4)C2	103	0.001273789	-	1.578028800
28	RY*(5)C2	104	0.000601056	-	1.294367024
29	RY*(6)C2	105	0.000235880	-	1.710041866
30	RY*(7)C2	106	0.000043497	-	1.668417882
31	RY*(8)C2	107	0.000000063	-	3.864376383
32	RY*(9)C2	108	0.000000000	-	1.591292092
33	RY*(10)C2	109	0.000000126	-	2.094809154
34	RY*(1)O3	110	0.001724446	-	1.034060395
35	RY*(2)O3	111	0.001542962	-	1.258094515
36	RY*(3)O3	112	0.000219890	-	1.526386518
37	RY*(4)O3	113	0.000022677	-	1.333117601
38	RY*(5)O3	114	0.000001105	-	3.653734350
39	RY*(6)O3	115	0.000005818	-	2.303549540
40	RY*(7)O3	116	0.000003071	-	1.924694808
41	RY*(8)O3	117	0.000009861	-	1.833136179
42	RY*(9)O3	118	0.000008251	-	1.952281412
43	RY*(10)O3	119	0.000003895	-	2.105299403
44	RY*(1)H4	120	0.001476818	-	0.604775979
45	RY*(1)H5	121	0.002112418	-	0.632019184
46	RY*(1)H6	122	0.002112418	-	0.632019184
47	RY*(1)H7	123	0.001522097	-	0.654325544
48	RY*(1)H8	124	0.001522097	-	0.654325544
49	RY*(1)H9	125	0.000770754	-	0.649499408
50	BD*(1)C1-C2		0.012334389	-	0.402629845
51	BD*(1)C1-H7		0.008308832	-	0.463828515
52	BD*(1)C1-H8		0.008308832	-	0.463828515
53	BD*(1)C1-H9		0.004235252	-	0.456135938
54	BD*(1)C2-O3		0.015657741	-	0.306520956
55	BD*(1)C2-H5		0.027242878	-	0.446095191
56	BD*(1)C2-H6		0.027242878	-	0.446095192
57	BD*(1)O3-H4		0.005116224	-	0.441635799

SUCCESS-- IF YOU HAVE TRIED TO DO SOMETHING AND FAILED YOU ARE BETTER OFF THAN IF YOU HAD TRIED TO DO NOTHING AND SUCCEEDED. -- FROM THE BACK OF A SUGAR PACKET