WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C2H5O2(1+)
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-229.387909384 Hartree
Dipole Moment	2.6612 Debye
Server	batch (114225)
CPU time	38.6 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	10.6773238	0.35615718525
b	9.2541875	0.30868646802
c	5.1152261	0.17062557658

Atom	Symbol	Charge
1	C	-0.529652
2	C	0.632308
3	O	-0.433013
4	H	0.478441
5	O	-0.433013
6	H	0.478441
7	H	0.264664
8	H	0.277160
9	H	0.264664

Display Range		- / 70
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.48330 Hartree
2	-	2	-19.48329 Hartree
3	-	2	-10.62331 Hartree
4	-	2	-10.41051 Hartree
5	-	2	-1.41359 Hartree
6	-	2	-1.33518 Hartree
7	-	2	-1.01953 Hartree
8	-	2	-0.89447 Hartree
9	-	2	-0.89161 Hartree
10	-	2	-0.74639 Hartree
11	-	2	-0.73851 Hartree
12	-	2	-0.65521 Hartree
13	-	2	-0.64349 Hartree
14	-	2	-0.61933 Hartree
15	-	2	-0.61670 Hartree
16	-	2	-0.61505 Hartree
17	-	0	-0.27730 Hartree
18	-	0	-0.19185 Hartree
19	-	0	-0.13812 Hartree
20	-	0	-0.06610 Hartree
21	-	0	-0.02791 Hartree
22	-	0	-0.02720 Hartree
23	-	0	-0.00193 Hartree
24	-	0	0.02833 Hartree
25	-	0	0.14140 Hartree
26	-	0	0.29003 Hartree
27	-	0	0.29985 Hartree
28	-	0	0.32354 Hartree
29	-	0	0.33146 Hartree
30	-	0	0.39676 Hartree
31	-	0	0.41302 Hartree
32	-	0	0.51509 Hartree
33	-	0	0.52029 Hartree
34	-	0	0.57851 Hartree
35	-	0	0.64392 Hartree
36	-	0	0.64693 Hartree
37	-	0	0.68672 Hartree
38	-	0	0.69815 Hartree
39	-	0	0.73670 Hartree
40	-	0	0.74561 Hartree
41	-	0	0.76088 Hartree
42	-	0	0.86101 Hartree
43	-	0	0.98946 Hartree
44	-	0	1.09288 Hartree
45	-	0	1.09422 Hartree
46	-	0	1.13972 Hartree
47	-	0	1.28502 Hartree
48	-	0	1.33971 Hartree
49	-	0	1.44512 Hartree
50	-	0	1.46311 Hartree
51	-	0	1.49108 Hartree
52	-	0	1.55116 Hartree
53	-	0	1.59826 Hartree
54	-	0	1.69584 Hartree
55	-	0	1.75954 Hartree
56	-	0	1.92521 Hartree
57	-	0	1.96091 Hartree
58	-	0	1.99801 Hartree
59	-	0	2.04267 Hartree
60	-	0	2.17532 Hartree
61	-	0	2.28780 Hartree
62	-	0	2.32690 Hartree
63	-	0	2.46101 Hartree
64	-	0	2.54775 Hartree
65	-	0	2.66511 Hartree
66	-	0	2.72781 Hartree
67	-	0	3.54707 Hartree
68	-	0	3.77562 Hartree
69	-	0	3.87129 Hartree
70	-	0	4.18613 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.79195
2	C	0.93937
3	O	-0.59341
4	H	0.54578
5	O	-0.59341
6	H	0.54578
7	H	0.31126
8	H	0.32533
9	H	0.31126

Display Range		- / 70
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999996734	-10.410492865 Hartree
2	C1 Val(2s)	1.150584600	-0.435689734 Hartree
3	C1 Ryd(3s)	0.000324534	1.106125255 Hartree
4	C1 Ryd(4s)	0.000023759	3.993036260 Hartree
5	C1 Val(2p)	1.284333571	-0.324670187 Hartree
6	C1 Ryd(3p)	0.000571269	0.413978349 Hartree
7	C1 Val(2p)	1.030480616	-0.298566483 Hartree
8	C1 Ryd(3p)	0.001325936	0.359135300 Hartree
9	C1 Val(2p)	1.317240702	-0.318992994 Hartree
10	C1 Ryd(3p)	0.002715693	0.465484285 Hartree
11	C1 Ryd(3d)	0.000088956	1.652556987 Hartree
12	C1 Ryd(3d)	0.001085830	1.806711360 Hartree
13	C1 Ryd(3d)	0.000178948	1.798181926 Hartree
14	C1 Ryd(3d)	0.001489984	1.975124316 Hartree
15	C1 Ryd(3d)	0.001504825	1.886039332 Hartree
16	C2 Cor(1s)	1.999996462	-10.623280143 Hartree
17	C2 Val(2s)	0.815997445	-0.406261881 Hartree
18	C2 Ryd(3s)	0.002424037	0.891601724 Hartree
19	C2 Ryd(4s)	0.000387852	3.277886960 Hartree
20	C2 Val(2p)	0.649140270	-0.399646846 Hartree
21	C2 Ryd(3p)	0.000652599	0.319813624 Hartree
22	C2 Val(2p)	0.922795400	-0.314472304 Hartree
23	C2 Ryd(3p)	0.002183797	0.407003507 Hartree
24	C2 Val(2p)	0.642536890	-0.217662111 Hartree
25	C2 Ryd(3p)	0.013182198	0.436271307 Hartree
26	C2 Ryd(3d)	0.001531832	1.654732753 Hartree
27	C2 Ryd(3d)	0.003051423	1.829622531 Hartree
28	C2 Ryd(3d)	0.003422525	2.118180306 Hartree
29	C2 Ryd(3d)	0.000685712	2.021455995 Hartree
30	C2 Ryd(3d)	0.002643306	2.274575472 Hartree
31	O3 Cor(1s)	1.999998453	-19.483260038 Hartree
32	O3 Val(2s)	1.651221157	-1.024405650 Hartree
33	O3 Ryd(3s)	0.000289863	1.584387655 Hartree
34	O3 Ryd(4s)	0.000088161	3.461009681 Hartree
35	O3 Val(2p)	1.709599146	-0.597022245 Hartree
36	O3 Ryd(3p)	0.000447220	0.700377202 Hartree
37	O3 Val(2p)	1.560898714	-0.601730667 Hartree
38	O3 Ryd(3p)	0.001236431	1.071455588 Hartree
39	O3 Val(2p)	1.654757926	-0.611463017 Hartree
40	O3 Ryd(3p)	0.002134988	0.808353644 Hartree
41	O3 Ryd(3d)	0.000096821	1.471322160 Hartree
42	O3 Ryd(3d)	0.003540702	1.619965778 Hartree
43	O3 Ryd(3d)	0.002973914	1.922877700 Hartree
44	O3 Ryd(3d)	0.002127440	1.886287202 Hartree
45	O3 Ryd(3d)	0.004002932	2.020891809 Hartree
46	H4 Val(1s)	0.452883539	-0.114558295 Hartree
47	H4 Ryd(2s)	0.001337579	0.421358784 Hartree
48	O5 Cor(1s)	1.999998453	-19.483260038 Hartree
49	O5 Val(2s)	1.651221157	-1.024405650 Hartree
50	O5 Ryd(3s)	0.000289863	1.584387655 Hartree
51	O5 Ryd(4s)	0.000088161	3.461009682 Hartree
52	O5 Val(2p)	1.709599146	-0.597022245 Hartree
53	O5 Ryd(3p)	0.000447220	0.700377202 Hartree
54	O5 Val(2p)	1.560898714	-0.601730667 Hartree
55	O5 Ryd(3p)	0.001236431	1.071455588 Hartree
56	O5 Val(2p)	1.654757926	-0.611463017 Hartree
57	O5 Ryd(3p)	0.002134988	0.808353644 Hartree
58	O5 Ryd(3d)	0.000096821	1.471322160 Hartree
59	O5 Ryd(3d)	0.003540702	1.619965778 Hartree
60	O5 Ryd(3d)	0.002973914	1.922877700 Hartree
61	O5 Ryd(3d)	0.002127440	1.886287202 Hartree
62	O5 Ryd(3d)	0.004002932	2.020891809 Hartree
63	H6 Val(1s)	0.452883539	-0.114558295 Hartree
64	H6 Ryd(2s)	0.001337579	0.421358784 Hartree
65	H7 Val(1s)	0.688423613	-0.076395870 Hartree
66	H7 Ryd(2s)	0.000319089	0.458492109 Hartree
67	H8 Val(1s)	0.674455674	-0.094010404 Hartree
68	H8 Ryd(2s)	0.000211249	0.462345916 Hartree
69	H9 Val(1s)	0.688423613	-0.076395870 Hartree
70	H9 Ryd(2s)	0.000319089	0.458492109 Hartree

Display Range		- / 70
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999996734	-10.410492865 Hartree
2	CR(1)C2 s(100.00%)	1.999996462	-10.623280143 Hartree
3	CR(1)O3 s(100.00%)	1.999998453	-19.483260038 Hartree
4	CR(1)O5 s(100.00%)	1.999998453	-19.483260038 Hartree
5	LP(1)O3 s(40.04%)p1.49(59.83%)d0.00(0.13%)	1.961787482	-0.769607144 Hartree
6	LP(1)O5 s(40.04%)p1.49(59.83%)d0.00(0.13%)	1.961787482	-0.769607144 Hartree
7	BD(1)C1(C2) 1s(24.97%)p3.00(74.93%)d0.00(0.10%)	0.951524664	-0.311077167 Hartree
8	BD(1)C2(C1) 2s(41.53%)p1.41(58.43%)d0.00(0.03%)	1.046797890	-0.366930824 Hartree
9	BD(1)C1(H7) 1s(25.69%)p2.89(74.24%)d0.00(0.08%)	1.285452419	-0.346954930 Hartree
10	BD(1)H7(C1) 7s(100.00%)	0.688423609	-0.076352527 Hartree
11	BD(1)C1(H8) 1s(23.65%)p3.22(76.26%)d0.00(0.09%)	1.266074726	-0.353058144 Hartree
12	BD(1)H8(C1) 8s(100.00%)	0.674455670	-0.093964757 Hartree
13	BD(1)C1(H9) 1s(25.69%)p2.89(74.24%)d0.00(0.08%)	1.285452419	-0.346954930 Hartree
14	BD(1)H9(C1) 9s(100.00%)	0.688423609	-0.076352527 Hartree
15	BD(1)C2(O3) 2s(28.28%)p2.43(68.77%)d0.10(2.95%)	0.651493154	-0.214367367 Hartree
16	BD(1)O3(C2) 3s(36.57%)p1.73(63.21%)d0.01(0.22%)	1.384610650	-0.736665738 Hartree
17	BD(2)C2(O3) 2s(0.96%)p53.69(51.69%)d49.17(47.34%)	0.344550516	0.659950375 Hartree
18	BD(2)O3(C2) 3s(1.30%)p75.65(98.48%)d0.17(0.22%)	1.701597045	-0.603977613 Hartree
19	BD(1)C2(O5) 2s(28.28%)p2.43(68.77%)d0.10(2.95%)	0.651493154	-0.214367367 Hartree
20	BD(1)O5(C2) 5s(36.57%)p1.73(63.21%)d0.01(0.22%)	1.384610650	-0.736665738 Hartree
21	BD(2)C2(O5) 2s(0.96%)p53.69(51.69%)d49.17(47.34%)	0.344550516	0.659950375 Hartree
22	BD(2)O5(C2) 5s(1.30%)p75.65(98.48%)d0.17(0.22%)	1.701597045	-0.603977613 Hartree
23	BD(1)O3(H4) 3s(22.02%)p3.53(77.77%)d0.01(0.21%)	1.542842481	-0.726095132 Hartree
24	BD(1)H4(O3) 4s(100.00%)	0.452861990	-0.109943050 Hartree
25	BD(1)O5(H6) 5s(22.02%)p3.53(77.77%)d0.01(0.21%)	1.542842481	-0.726095132 Hartree
26	BD(1)H6(O5) 6s(100.00%)	0.452861990	-0.109943050 Hartree
27	RY(1)C1 s(0.00%)p1.00(99.57%)d0.00(0.43%)	0.002381776	0.481188154 Hartree
28	RY(2)C1 s(1.85%)p45.12(83.46%)d7.94(14.69%)	0.000541789	0.673675344 Hartree
29	RY(3)C1 s(57.02%)p0.37(20.84%)d0.39(22.13%)	0.000341152	1.293302171 Hartree
30	RY(4)C1 s(27.46%)p2.59(71.16%)d0.05(1.38%)	0.000075169	0.802431303 Hartree
31	RY(5)C1 s(0.00%)p1.00(0.47%)d99.99(99.53%)	0.000054319	1.893930176 Hartree
32	RY(6)C1 s(24.44%)p0.29(6.97%)d2.81(68.59%)	0.000026151	2.216370329 Hartree
33	RY(7)C1 s(0.00%)p1.00(0.05%)d99.99(99.95%)	0.000024595	1.691460186 Hartree
34	RY(8)C1 s(13.44%)p0.27(3.59%)d6.17(82.97%)	0.000000000	1.838568222 Hartree
35	RY(9)C1 s(16.16%)p0.68(10.97%)d4.51(72.87%)	0.000000033	1.780966445 Hartree
36	RY(10)C1 s(59.63%)p0.05(3.26%)d0.62(37.12%)	0.000000010	2.764606811 Hartree
37	RY(1)C2 s(0.00%)p1.00(94.31%)d0.06(5.69%)	0.012969610	0.525880510 Hartree
38	RY(2)C2 s(12.28%)p2.03(24.99%)d5.11(62.73%)	0.003114961	1.553612670 Hartree
39	RY(3)C2 s(33.25%)p0.89(29.68%)d1.11(37.07%)	0.001817655	1.171627209 Hartree
40	RY(4)C2 s(0.00%)p1.00(6.01%)d15.63(93.99%)	0.001692843	2.007107024 Hartree
41	RY(5)C2 s(0.51%)p47.18(24.04%)d99.99(75.45%)	0.001542539	1.340621777 Hartree
42	RY(6)C2 s(78.58%)p0.24(18.90%)d0.03(2.52%)	0.000611641	2.865508782 Hartree
43	RY(7)C2 s(2.84%)p0.48(1.37%)d33.73(95.79%)	0.000000568	2.080670616 Hartree
44	RY(8)C2 s(72.36%)p0.34(24.31%)d0.05(3.33%)	0.000000237	1.191747249 Hartree
45	RY(9)C2 s(0.16%)p99.99(77.04%)d99.99(22.80%)	0.000000000	0.632090006 Hartree
46	RY(1)O3 s(2.94%)p31.70(93.20%)d1.31(3.86%)	0.001762656	0.941926955 Hartree
47	RY(2)O3 s(1.54%)p58.80(90.76%)d4.98(7.69%)	0.000455123	0.747600671 Hartree
48	RY(3)O3 s(84.57%)p0.08(7.17%)d0.10(8.26%)	0.000180144	1.584804025 Hartree
49	RY(4)O3 s(8.81%)p3.24(28.57%)d7.11(62.62%)	0.000101676	1.636831341 Hartree
50	RY(5)O3 s(2.67%)p17.69(47.23%)d18.76(50.10%)	0.000046120	1.445498816 Hartree
51	RY(6)O3 s(0.55%)p31.45(17.40%)d99.99(82.05%)	0.000022151	1.462890605 Hartree
52	RY(7)O3 s(30.87%)p0.16(5.04%)d2.08(64.08%)	0.000008554	2.001453838 Hartree
53	RY(8)O3 s(58.90%)p0.04(2.32%)d0.66(38.78%)	0.000001299	2.800784937 Hartree
54	RY(9)O3 s(0.56%)p14.70(8.20%)d99.99(91.24%)	0.000000000	1.624294002 Hartree
55	RY(10)O3 s(8.66%)p0.09(0.81%)d10.45(90.53%)	0.000000033	2.302567278 Hartree
56	RY(1)H4 s(100.00%)	0.001359128	0.416743539 Hartree
57	RY(1)O5 s(2.94%)p31.70(93.20%)d1.31(3.86%)	0.001762656	0.941926955 Hartree
58	RY(2)O5 s(1.54%)p58.80(90.76%)d4.98(7.69%)	0.000455123	0.747600671 Hartree
59	RY(3)O5 s(84.57%)p0.08(7.17%)d0.10(8.26%)	0.000180144	1.584804025 Hartree
60	RY(4)O5 s(8.81%)p3.24(28.57%)d7.11(62.62%)	0.000101676	1.636831341 Hartree
61	RY(5)O5 s(2.67%)p17.69(47.23%)d18.76(50.10%)	0.000046120	1.445498816 Hartree
62	RY(6)O5 s(0.55%)p31.45(17.40%)d99.99(82.05%)	0.000022151	1.462890606 Hartree
63	RY(7)O5 s(30.87%)p0.16(5.04%)d2.08(64.08%)	0.000008554	2.001453838 Hartree
64	RY(8)O5 s(58.90%)p0.04(2.32%)d0.66(38.78%)	0.000001299	2.800784935 Hartree
65	RY(9)O5 s(0.56%)p14.70(8.20%)d99.99(91.24%)	0.000000000	1.624294003 Hartree
66	RY(10)O5 s(8.66%)p0.09(0.81%)d10.45(90.53%)	0.000000033	2.302567277 Hartree
67	RY(1)H6 s(100.00%)	0.001359128	0.416743539 Hartree
68	RY(1)H7 s(100.00%)	0.000319093	0.458448766 Hartree
69	RY(1)H8 s(100.00%)	0.000211253	0.462300270 Hartree
70	RY(1)H9 s(100.00%)	0.000319093	0.458448766 Hartree

Display Range		- / 70
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	2612	1.999996734	-10.410492865 Hartree
2	CR(1)C2	2613	1.999996462	-10.623280143 Hartree
3	CR(1)O3	2614	1.999998453	-19.483260038 Hartree
4	CR(1)O5	2615	1.999998453	-19.483260038 Hartree
5	LP(1)O3	2616	1.961787482	-0.769607144 Hartree
6	LP(1)O5	2617	1.961787482	-0.769607144 Hartree
7	BD(1)C1-C2	2618, 2619	1.976811073	-0.843908886 Hartree
8	BD(1)C1-H7	2620, 2621	1.970600633	-0.687695811 Hartree
9	BD(1)C1-H8	2622, 2623	1.936657397	-0.686130392 Hartree
10	BD(1)C1-H9	2624, 2625	1.970600633	-0.687695811 Hartree
11	BD(1)C2-O3	2626, 2627	1.982180285	-1.136784263 Hartree
12	BD(2)C2-O3	2628, 2629	1.862232483	-0.584727092 Hartree
13	BD(1)C2-O5	2630, 2631	1.982180285	-1.136784263 Hartree
14	BD(2)C2-O5	2632, 2633	1.862232483	-0.584727092 Hartree
15	BD(1)O3-H4	2634, 2635	1.983413921	-0.978114231 Hartree
16	BD(1)O5-H6	2636, 2637	1.983413921	-0.978114231 Hartree
17	BD*(1)C1-C2		0.021511481	0.165900895 Hartree
18	BD*(1)C1-H7		0.003275395	0.264388354 Hartree
19	BD*(1)C1-H8		0.003872999	0.239107491 Hartree
20	BD*(1)C1-H9		0.003275395	0.264388354 Hartree
21	BD*(1)C2-O3		0.053923519	0.185751157 Hartree
22	BD*(2)C2-O3		0.183915078	0.640699855 Hartree
23	BD*(1)C2-O5		0.053923519	0.185751157 Hartree
24	BD*(2)C2-O5		0.183915078	0.640699855 Hartree
25	BD*(1)O3-H4		0.012290550	0.142076049 Hartree
26	BD*(1)O5-H6		0.012290550	0.142076049 Hartree
27	RY(1)C1	2638	0.002381776	0.481188154 Hartree
28	RY(2)C1	2639	0.000541789	0.673675344 Hartree
29	RY(3)C1	2640	0.000341152	1.293302171 Hartree
30	RY(4)C1	2641	0.000075169	0.802431303 Hartree
31	RY(5)C1	2642	0.000054319	1.893930176 Hartree
32	RY(6)C1	2643	0.000026151	2.216370329 Hartree
33	RY(7)C1	2644	0.000024595	1.691460186 Hartree
34	RY(8)C1	2645	0.000000000	1.838568222 Hartree
35	RY(9)C1	2646	0.000000033	1.780966445 Hartree
36	RY(10)C1	2647	0.000000010	2.764606811 Hartree
37	RY(1)C2	2648	0.012969610	0.525880510 Hartree
38	RY(2)C2	2649	0.003114961	1.553612670 Hartree
39	RY(3)C2	2650	0.001817655	1.171627209 Hartree
40	RY(4)C2	2651	0.001692843	2.007107024 Hartree
41	RY(5)C2	2652	0.001542539	1.340621777 Hartree
42	RY(6)C2	2653	0.000611641	2.865508782 Hartree
43	RY(7)C2	2654	0.000000568	2.080670616 Hartree
44	RY(8)C2	2655	0.000000237	1.191747249 Hartree
45	RY(9)C2	2656	0.000000000	0.632090006 Hartree
46	RY(1)O3	2657	0.001762656	0.941926955 Hartree
47	RY(2)O3	2658	0.000455123	0.747600671 Hartree
48	RY(3)O3	2659	0.000180144	1.584804025 Hartree
49	RY(4)O3	2660	0.000101676	1.636831341 Hartree
50	RY(5)O3	2661	0.000046120	1.445498816 Hartree
51	RY(6)O3	2662	0.000022151	1.462890605 Hartree
52	RY(7)O3	2663	0.000008554	2.001453838 Hartree
53	RY(8)O3	2664	0.000001299	2.800784937 Hartree
54	RY(9)O3	2665	0.000000000	1.624294002 Hartree
55	RY(10)O3	2666	0.000000033	2.302567278 Hartree
56	RY(1)H4	2667	0.001359128	0.416743539 Hartree
57	RY(1)O5	2668	0.001762656	0.941926955 Hartree
58	RY(2)O5	2669	0.000455123	0.747600671 Hartree
59	RY(3)O5	2670	0.000180144	1.584804025 Hartree
60	RY(4)O5	2671	0.000101676	1.636831341 Hartree
61	RY(5)O5	2672	0.000046120	1.445498816 Hartree
62	RY(6)O5	2673	0.000022151	1.462890606 Hartree
63	RY(7)O5	2674	0.000008554	2.001453838 Hartree
64	RY(8)O5	2675	0.000001299	2.800784935 Hartree
65	RY(9)O5	2676	0.000000000	1.624294003 Hartree
66	RY(10)O5	2677	0.000000033	2.302567277 Hartree
67	RY(1)H6	2678	0.001359128	0.416743539 Hartree
68	RY(1)H7	2679	0.000319093	0.458448766 Hartree
69	RY(1)H8	2680	0.000211253	0.462300270 Hartree
70	RY(1)H9	2681	0.000319093	0.458448766 Hartree

... UNTIL SCIENCE IS MIXED WITH EMOTION AND APPEALS TO THE HEART AND IMAGINATION , IT IS LIKE DEAD INORGANIC MATTER; AND WHEN IT IS SO MIXED AND SO TRANSFORMED IT IS LITERATURE. -- JOHN BURROUGHS