WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C2H5O(1-)
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-154.397519335 Hartree
Dipole Moment	3.1976 Debye
Server	default (2687163)
CPU time	3.9 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	38.3219723	1.27828340165
b	9.6586832	0.32217899224
c	8.5433630	0.28497591490

Atom	Symbol	Charge
1	C	-0.404551
2	C	0.151242
3	O	-0.735302
4	H	-0.087182
5	H	-0.087182
6	H	0.020703
7	H	0.071137
8	H	0.071137

Display Range		- / 55
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-18.77385 Hartree
2	-	2	-9.98242 Hartree
3	-	2	-9.96429 Hartree
4	-	2	-0.66352 Hartree
5	-	2	-0.49381 Hartree
6	-	2	-0.33856 Hartree
7	-	2	-0.21549 Hartree
8	-	2	-0.20148 Hartree
9	-	2	-0.13888 Hartree
10	-	2	-0.12429 Hartree
11	-	2	-0.08964 Hartree
12	-	2	0.06699 Hartree
13	-	2	0.06933 Hartree
14	-	0	0.29973 Hartree
15	-	0	0.34565 Hartree
16	-	0	0.35475 Hartree
17	-	0	0.35629 Hartree
18	-	0	0.40766 Hartree
19	-	0	0.45869 Hartree
20	-	0	0.49771 Hartree
21	-	0	0.76381 Hartree
22	-	0	0.76960 Hartree
23	-	0	0.80748 Hartree
24	-	0	0.87591 Hartree
25	-	0	0.89347 Hartree
26	-	0	0.90914 Hartree
27	-	0	1.04593 Hartree
28	-	0	1.05128 Hartree
29	-	0	1.09654 Hartree
30	-	0	1.10263 Hartree
31	-	0	1.12866 Hartree
32	-	0	1.16893 Hartree
33	-	0	1.24550 Hartree
34	-	0	1.33896 Hartree
35	-	0	1.34476 Hartree
36	-	0	1.59580 Hartree
37	-	0	1.70766 Hartree
38	-	0	1.74201 Hartree
39	-	0	1.83226 Hartree
40	-	0	1.99879 Hartree
41	-	0	2.08524 Hartree
42	-	0	2.12496 Hartree
43	-	0	2.17063 Hartree
44	-	0	2.25641 Hartree
45	-	0	2.41203 Hartree
46	-	0	2.41387 Hartree
47	-	0	2.47893 Hartree
48	-	0	2.50145 Hartree
49	-	0	2.71271 Hartree
50	-	0	2.82404 Hartree
51	-	0	2.96770 Hartree
52	-	0	3.16074 Hartree
53	-	0	3.99297 Hartree
54	-	0	4.36571 Hartree
55	-	0	4.61588 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.70120
2	C	-0.00148
3	O	-0.91751
4	H	0.04602
5	H	0.04602
6	H	0.15870
7	H	0.18472
8	H	0.18472

Display Range		- / 55
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999994926	-9.964249906 Hartree
2	C1 Val(2s)	1.152138512	0.011197823 Hartree
3	C1 Ryd(3s)	0.000524367	1.461979252 Hartree
4	C1 Ryd(4s)	0.000015901	4.395757300 Hartree
5	C1 Val(2p)	1.154848280	0.143019977 Hartree
6	C1 Ryd(3p)	0.001290808	0.837309258 Hartree
7	C1 Val(2p)	1.180865530	0.138776584 Hartree
8	C1 Ryd(3p)	0.001587266	0.777747062 Hartree
9	C1 Val(2p)	1.204556570	0.132882475 Hartree
10	C1 Ryd(3p)	0.001108588	0.821091075 Hartree
11	C1 Ryd(3d)	0.000488246	2.287649968 Hartree
12	C1 Ryd(3d)	0.000115092	2.036920215 Hartree
13	C1 Ryd(3d)	0.001738719	2.349846366 Hartree
14	C1 Ryd(3d)	0.001183829	2.214968687 Hartree
15	C1 Ryd(3d)	0.000738495	2.264442773 Hartree
16	C2 Cor(1s)	1.999995202	-9.982382313 Hartree
17	C2 Val(2s)	0.975389241	0.087523407 Hartree
18	C2 Ryd(3s)	0.006479548	1.463889331 Hartree
19	C2 Ryd(4s)	0.000051552	4.460475760 Hartree
20	C2 Val(2p)	0.833893879	0.254210732 Hartree
21	C2 Ryd(3p)	0.013465725	0.883192718 Hartree
22	C2 Val(2p)	1.028149021	0.196851672 Hartree
23	C2 Ryd(3p)	0.002526892	0.860160437 Hartree
24	C2 Val(2p)	1.130677798	0.174192829 Hartree
25	C2 Ryd(3p)	0.002596060	0.938535401 Hartree
26	C2 Ryd(3d)	0.002724351	2.504743383 Hartree
27	C2 Ryd(3d)	0.002604045	2.315719854 Hartree
28	C2 Ryd(3d)	0.001244800	2.278589526 Hartree
29	C2 Ryd(3d)	0.001090212	2.432303943 Hartree
30	C2 Ryd(3d)	0.000595609	2.350103344 Hartree
31	O3 Cor(1s)	1.999998556	-18.773799556 Hartree
32	O3 Val(2s)	1.728972131	-0.357509773 Hartree
33	O3 Ryd(3s)	0.001921953	1.717625826 Hartree
34	O3 Ryd(4s)	0.000003468	3.686205781 Hartree
35	O3 Val(2p)	1.532171553	0.068855294 Hartree
36	O3 Ryd(3p)	0.000508207	1.495268593 Hartree
37	O3 Val(2p)	1.807332989	0.078793637 Hartree
38	O3 Ryd(3p)	0.001643002	1.352048319 Hartree
39	O3 Val(2p)	1.835503792	0.078965711 Hartree
40	O3 Ryd(3p)	0.001771569	1.364476467 Hartree
41	O3 Ryd(3d)	0.002195096	2.403755881 Hartree
42	O3 Ryd(3d)	0.001951775	2.333889368 Hartree
43	O3 Ryd(3d)	0.000076386	2.168699197 Hartree
44	O3 Ryd(3d)	0.002566673	2.603374166 Hartree
45	O3 Ryd(3d)	0.000890170	2.350677713 Hartree
46	H4 Val(1s)	0.945985788	0.234680719 Hartree
47	H4 Ryd(2s)	0.007995420	0.928528024 Hartree
48	H5 Val(1s)	0.945985788	0.234680719 Hartree
49	H5 Ryd(2s)	0.007995420	0.928528024 Hartree
50	H6 Val(1s)	0.835275309	0.247890048 Hartree
51	H6 Ryd(2s)	0.006020324	0.846902957 Hartree
52	H7 Val(1s)	0.811022218	0.273524781 Hartree
53	H7 Ryd(2s)	0.004255566	0.852944266 Hartree
54	H8 Val(1s)	0.811022218	0.273524781 Hartree
55	H8 Ryd(2s)	0.004255566	0.852944266 Hartree

Display Range		- / 55
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999994926	-9.964249906 Hartree
2	CR(1)C2 s(100.00%)	1.999995202	-9.982382313 Hartree
3	CR(1)O3 s(100.00%)	1.999998556	-18.773799556 Hartree
4	LP(1)O3 s(64.97%)p0.54(35.01%)d0.00(0.02%)	1.983176488	-0.255507067 Hartree
5	LP(2)O3 s(0.00%)p1.00(99.89%)d0.00(0.11%)	1.837533387	0.078105873 Hartree
6	LP(3)O3 s(0.09%)p99.99(99.80%)d1.29(0.11%)	1.834837587	0.077419929 Hartree
7	BD(1)C1(C2) 1s(30.33%)p2.30(69.63%)d0.00(0.03%)	1.127005295	0.129901274 Hartree
8	BD(1)C2(C1) 2s(26.11%)p2.83(73.82%)d0.00(0.07%)	0.942390752	0.186076341 Hartree
9	BD(1)C1(H6) 1s(23.34%)p3.28(76.56%)d0.00(0.09%)	1.177537058	0.101734860 Hartree
10	BD(1)H6(C1) 6s(100.00%)	0.835225264	0.252218419 Hartree
11	BD(1)C1(H7) 1s(23.16%)p3.31(76.75%)d0.00(0.09%)	1.195828526	0.103837541 Hartree
12	BD(1)H7(C1) 7s(100.00%)	0.811004689	0.276207771 Hartree
13	BD(1)C1(H8) 1s(23.16%)p3.31(76.75%)d0.00(0.09%)	1.195828526	0.103837541 Hartree
14	BD(1)H8(C1) 8s(100.00%)	0.811004689	0.276207771 Hartree
15	BD(1)C2(O3) 2s(29.53%)p2.38(70.36%)d0.00(0.11%)	0.744080964	0.294239944 Hartree
16	BD(1)O3(C2) 3s(35.04%)p1.85(64.72%)d0.01(0.25%)	1.258384496	-0.024414206 Hartree
17	BD(1)C2(H4) 2s(22.25%)p3.49(77.64%)d0.00(0.11%)	1.146025607	0.134018008 Hartree
18	BD(1)H4(C2) 4s(100.00%)	0.945506160	0.245643407 Hartree
19	BD(1)C2(H5) 2s(22.25%)p3.49(77.64%)d0.00(0.11%)	1.146025607	0.134018008 Hartree
20	BD(1)H5(C2) 5s(100.00%)	0.945506160	0.245643407 Hartree
21	RY(1)C1 s(15.23%)p5.50(83.82%)d0.06(0.95%)	0.002238392	0.940951907 Hartree
22	RY(2)C1 s(0.00%)p1.00(96.34%)d0.04(3.66%)	0.001148399	0.832648452 Hartree
23	RY(3)C1 s(13.99%)p4.37(61.08%)d1.78(24.93%)	0.001039580	1.259480138 Hartree
24	RY(4)C1 s(0.00%)p1.00(1.01%)d97.71(98.99%)	0.000401516	2.250724504 Hartree
25	RY(5)C1 s(39.05%)p0.13(5.16%)d1.43(55.80%)	0.000100637	2.122269183 Hartree
26	RY(6)C1 s(33.51%)p1.30(43.40%)d0.69(23.09%)	0.000072132	1.563056088 Hartree
27	RY(7)C1 s(0.00%)p1.00(2.78%)d35.01(97.22%)	0.000000000	2.118968131 Hartree
28	RY(8)C1 s(83.16%)p0.04(3.46%)d0.16(13.38%)	0.000000003	3.553332939 Hartree
29	RY(9)C1 s(4.68%)p0.59(2.75%)d19.77(92.57%)	0.000000113	2.370233396 Hartree
30	RY(10)C1 s(10.40%)p0.05(0.50%)d8.57(89.10%)	0.000000028	2.422612859 Hartree
31	RY(1)C2 s(10.42%)p7.99(83.21%)d0.61(6.37%)	0.011194686	0.952860685 Hartree
32	RY(2)C2 s(25.72%)p1.43(36.82%)d1.46(37.46%)	0.005775499	1.590352645 Hartree
33	RY(3)C2 s(0.00%)p1.00(36.41%)d1.75(63.59%)	0.004093159	1.794073724 Hartree
34	RY(4)C2 s(0.00%)p1.00(51.97%)d0.92(48.03%)	0.001065984	1.755927952 Hartree
35	RY(5)C2 s(25.22%)p1.95(49.29%)d1.01(25.49%)	0.000778857	1.455105140 Hartree
36	RY(6)C2 s(51.81%)p0.13(6.63%)d0.80(41.56%)	0.000055958	3.415770997 Hartree
37	RY(7)C2 s(53.42%)p0.23(12.36%)d0.64(34.22%)	0.000001640	2.587595071 Hartree
38	RY(8)C2 s(27.45%)p0.37(10.28%)d2.27(62.27%)	0.000000019	2.537194648 Hartree
39	RY(9)C2 s(0.00%)p1.00(11.78%)d7.49(88.22%)	0.000000000	1.978988589 Hartree
40	RY(10)C2 s(5.82%)p0.31(1.79%)d15.87(92.39%)	0.000000002	2.384270584 Hartree
41	RY(1)O3 s(0.00%)p1.00(98.99%)d0.01(1.01%)	0.001766634	1.355435439 Hartree
42	RY(2)O3 s(2.65%)p36.15(95.96%)d0.52(1.39%)	0.001740813	1.336650263 Hartree
43	RY(3)O3 s(28.37%)p0.98(27.78%)d1.55(43.85%)	0.000046122	1.882363677 Hartree
44	RY(4)O3 s(24.53%)p0.65(15.93%)d2.43(59.54%)	0.000016374	2.772555301 Hartree
45	RY(5)O3 s(51.58%)p0.83(42.95%)d0.11(5.47%)	0.000003244	1.327777937 Hartree
46	RY(6)O3 s(0.00%)p1.00(0.08%)d99.99(99.92%)	0.000003500	2.222220973 Hartree
47	RY(7)O3 s(14.37%)p0.66(9.49%)d5.30(76.13%)	0.000000022	2.520070358 Hartree
48	RY(8)O3 s(0.00%)p1.00(1.04%)d95.33(98.96%)	0.000000000	2.290268458 Hartree
49	RY(9)O3 s(76.30%)p0.02(1.37%)d0.29(22.33%)	0.000000095	3.413712826 Hartree
50	RY(10)O3 s(2.10%)p3.33(6.99%)d43.30(90.91%)	0.000000002	2.348466418 Hartree
51	RY(1)H4 s(100.00%)	0.008475048	0.917565336 Hartree
52	RY(1)H5 s(100.00%)	0.008475048	0.917565336 Hartree
53	RY(1)H6 s(100.00%)	0.006070369	0.842574586 Hartree
54	RY(1)H7 s(100.00%)	0.004273095	0.850261276 Hartree
55	RY(1)H8 s(100.00%)	0.004273095	0.850261276 Hartree

Display Range		- / 55
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	18	1.999994926	-9.964249906 Hartree
2	CR(1)C2	19	1.999995202	-9.982382313 Hartree
3	CR(1)O3	20	1.999998556	-18.773799556 Hartree
4	LP(1)O3	21	1.983176488	-0.255507067 Hartree
5	LP(2)O3	22	1.837533387	0.078105873 Hartree
6	LP(3)O3	23	1.834837587	0.077419929 Hartree
7	BD(1)C1-C2	24, 25	1.993309601	-0.265109126 Hartree
8	BD(1)C1-H6	26, 27	1.994351134	-0.263934611 Hartree
9	BD(1)C1-H7	28, 29	1.992877458	-0.256882652 Hartree
10	BD(1)C1-H8	30, 31	1.992877458	-0.256882652 Hartree
11	BD(1)C2-O3	32, 33	1.996995020	-0.480582019 Hartree
12	BD(1)C2-H4	34, 35	1.984335097	-0.200331565 Hartree
13	BD(1)C2-H5	36, 37	1.984335097	-0.200331565 Hartree
14	BD*(1)C1-C2		0.076086445	0.581086741 Hartree
15	BD*(1)C1-H6		0.018411188	0.617887889 Hartree
16	BD*(1)C1-H7		0.013955757	0.636927964 Hartree
17	BD*(1)C1-H8		0.013955757	0.636927964 Hartree
18	BD*(1)C2-O3		0.005470440	0.750407757 Hartree
19	BD*(1)C2-H4		0.107196670	0.579992980 Hartree
20	BD*(1)C2-H5		0.107196670	0.579992980 Hartree
21	RY(1)C1	38	0.002238392	0.940951907 Hartree
22	RY(2)C1	39	0.001148399	0.832648452 Hartree
23	RY(3)C1	40	0.001039580	1.259480138 Hartree
24	RY(4)C1	41	0.000401516	2.250724504 Hartree
25	RY(5)C1	42	0.000100637	2.122269183 Hartree
26	RY(6)C1	43	0.000072132	1.563056088 Hartree
27	RY(7)C1	44	0.000000000	2.118968131 Hartree
28	RY(8)C1	45	0.000000003	3.553332939 Hartree
29	RY(9)C1	46	0.000000113	2.370233396 Hartree
30	RY(10)C1	47	0.000000028	2.422612859 Hartree
31	RY(1)C2	48	0.011194686	0.952860685 Hartree
32	RY(2)C2	49	0.005775499	1.590352645 Hartree
33	RY(3)C2	50	0.004093159	1.794073724 Hartree
34	RY(4)C2	51	0.001065984	1.755927952 Hartree
35	RY(5)C2	52	0.000778857	1.455105140 Hartree
36	RY(6)C2	53	0.000055958	3.415770997 Hartree
37	RY(7)C2	54	0.000001640	2.587595071 Hartree
38	RY(8)C2	55	0.000000019	2.537194648 Hartree
39	RY(9)C2	56	0.000000000	1.978988589 Hartree
40	RY(10)C2	57	0.000000002	2.384270584 Hartree
41	RY(1)O3	58	0.001766634	1.355435439 Hartree
42	RY(2)O3	59	0.001740813	1.336650263 Hartree
43	RY(3)O3	60	0.000046122	1.882363677 Hartree
44	RY(4)O3	61	0.000016374	2.772555301 Hartree
45	RY(5)O3	62	0.000003244	1.327777937 Hartree
46	RY(6)O3	63	0.000003500	2.222220973 Hartree
47	RY(7)O3	64	0.000000022	2.520070358 Hartree
48	RY(8)O3	65	0.000000000	2.290268458 Hartree
49	RY(9)O3	66	0.000000095	3.413712826 Hartree
50	RY(10)O3	67	0.000000002	2.348466418 Hartree
51	RY(1)H4	68	0.008475048	0.917565336 Hartree
52	RY(1)H5	69	0.008475048	0.917565336 Hartree
53	RY(1)H6	70	0.006070369	0.842574586 Hartree
54	RY(1)H7	71	0.004273095	0.850261276 Hartree
55	RY(1)H8	72	0.004273095	0.850261276 Hartree

CHINESE FORTUNE COOKIE OF JAN 1 1967 SAY.... ALL THINGS ARE DIFFICULT BEFORE THEY ARE EASY. WE LEARN SO LITTLE AND FORGET SO MUCH. YOU WILL OVERCOME OBSTACLES TO ACHIEVE SUCCESS. AH SO.