WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C2H3O2(1-)
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-228.497911082 Hartree
Dipole Moment	3.1853 Debye
Server	batch (390318)
CPU time	3.7 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	11.3269130	0.37782514862
b	9.8849157	0.32972529616
c	5.4565125	0.18200966550

Atom	Symbol	Charge
1	C	-0.502334
2	C	0.521335
3	O	-0.640503
4	O	-0.639156
5	H	0.083720
6	H	0.088469
7	H	0.088469

Display Range		- / 66
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-18.84707 Hartree
2	-	2	-18.84431 Hartree
3	-	2	-10.04015 Hartree
4	-	2	-9.98111 Hartree
5	-	2	-0.77714 Hartree
6	-	2	-0.69294 Hartree
7	-	2	-0.50605 Hartree
8	-	2	-0.27072 Hartree
9	-	2	-0.22301 Hartree
10	-	2	-0.21512 Hartree
11	-	2	-0.18662 Hartree
12	-	2	-0.15119 Hartree
13	-	2	-0.12941 Hartree
14	-	2	-0.00780 Hartree
15	-	2	0.00297 Hartree
16	-	2	0.00958 Hartree
17	-	0	0.28427 Hartree
18	-	0	0.29369 Hartree
19	-	0	0.34652 Hartree
20	-	0	0.37166 Hartree
21	-	0	0.43655 Hartree
22	-	0	0.54552 Hartree
23	-	0	0.61689 Hartree
24	-	0	0.74737 Hartree
25	-	0	0.77793 Hartree
26	-	0	0.81531 Hartree
27	-	0	0.84668 Hartree
28	-	0	0.86358 Hartree
29	-	0	0.91815 Hartree
30	-	0	1.00221 Hartree
31	-	0	1.05103 Hartree
32	-	0	1.05660 Hartree
33	-	0	1.11189 Hartree
34	-	0	1.13712 Hartree
35	-	0	1.16286 Hartree
36	-	0	1.21577 Hartree
37	-	0	1.30628 Hartree
38	-	0	1.30930 Hartree
39	-	0	1.32262 Hartree
40	-	0	1.38892 Hartree
41	-	0	1.64285 Hartree
42	-	0	1.70646 Hartree
43	-	0	1.77077 Hartree
44	-	0	1.83688 Hartree
45	-	0	1.97681 Hartree
46	-	0	2.03607 Hartree
47	-	0	2.04193 Hartree
48	-	0	2.09215 Hartree
49	-	0	2.12096 Hartree
50	-	0	2.14784 Hartree
51	-	0	2.18938 Hartree
52	-	0	2.24075 Hartree
53	-	0	2.33776 Hartree
54	-	0	2.43576 Hartree
55	-	0	2.44329 Hartree
56	-	0	2.65318 Hartree
57	-	0	2.68659 Hartree
58	-	0	2.97262 Hartree
59	-	0	3.04437 Hartree
60	-	0	3.14382 Hartree
61	-	0	3.16542 Hartree
62	-	0	3.34935 Hartree
63	-	0	4.07506 Hartree
64	-	0	4.32688 Hartree
65	-	0	4.38056 Hartree
66	-	0	4.65406 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.78539
2	C	0.77690
3	O	-0.79829
4	O	-0.78717
5	H	0.19506
6	H	0.19944
7	H	0.19944

Display Range		- / 66
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999994633	-9.981070792 Hartree
2	C1 Val(2s)	1.166345158	-0.010714480 Hartree
3	C1 Ryd(3s)	0.000610900	1.523823210 Hartree
4	C1 Ryd(4s)	0.000008392	4.340026938 Hartree
5	C1 Val(2p)	1.207647830	0.121740652 Hartree
6	C1 Ryd(3p)	0.002459069	0.880059749 Hartree
7	C1 Val(2p)	1.195118351	0.112128632 Hartree
8	C1 Ryd(3p)	0.001723963	0.747904397 Hartree
9	C1 Val(2p)	1.206865912	0.112423008 Hartree
10	C1 Ryd(3p)	0.000244090	0.817676392 Hartree
11	C1 Ryd(3d)	0.001119953	2.217515830 Hartree
12	C1 Ryd(3d)	0.000900070	2.222730494 Hartree
13	C1 Ryd(3d)	0.000772328	2.095807745 Hartree
14	C1 Ryd(3d)	0.000874621	2.375475072 Hartree
15	C1 Ryd(3d)	0.000703368	2.272969493 Hartree
16	C2 Cor(1s)	1.999996765	-10.040127993 Hartree
17	C2 Val(2s)	0.763382168	0.170066705 Hartree
18	C2 Ryd(3s)	0.003910964	2.040382703 Hartree
19	C2 Ryd(4s)	0.000210700	3.122933411 Hartree
20	C2 Val(2p)	0.722772405	0.360252865 Hartree
21	C2 Ryd(3p)	0.028482823	0.946785486 Hartree
22	C2 Val(2p)	0.859576168	0.251720134 Hartree
23	C2 Ryd(3p)	0.012737318	0.935940633 Hartree
24	C2 Val(2p)	0.816492553	0.145779103 Hartree
25	C2 Ryd(3p)	0.003865009	0.812368312 Hartree
26	C2 Ryd(3d)	0.003462844	2.685687237 Hartree
27	C2 Ryd(3d)	0.003521504	2.459374282 Hartree
28	C2 Ryd(3d)	0.000435221	2.174929434 Hartree
29	C2 Ryd(3d)	0.003952480	2.846343581 Hartree
30	C2 Ryd(3d)	0.000298409	2.538632885 Hartree
31	O3 Cor(1s)	1.999998362	-18.844272052 Hartree
32	O3 Val(2s)	1.725985336	-0.405894436 Hartree
33	O3 Ryd(3s)	0.000900237	2.087963443 Hartree
34	O3 Ryd(4s)	0.000037451	3.637968812 Hartree
35	O3 Val(2p)	1.627793548	0.001194955 Hartree
36	O3 Ryd(3p)	0.000519342	1.540248847 Hartree
37	O3 Val(2p)	1.835063756	0.016265942 Hartree
38	O3 Ryd(3p)	0.001008089	1.418375458 Hartree
39	O3 Val(2p)	1.595969009	0.023382392 Hartree
40	O3 Ryd(3p)	0.000964457	1.274867364 Hartree
41	O3 Ryd(3d)	0.002961435	2.521190820 Hartree
42	O3 Ryd(3d)	0.002403405	2.247859103 Hartree
43	O3 Ryd(3d)	0.000620110	2.116741916 Hartree
44	O3 Ryd(3d)	0.003118656	2.532076612 Hartree
45	O3 Ryd(3d)	0.000943364	2.306631181 Hartree
46	O4 Cor(1s)	1.999998323	-18.847024303 Hartree
47	O4 Val(2s)	1.725243313	-0.406829173 Hartree
48	O4 Ryd(3s)	0.000715411	2.081129966 Hartree
49	O4 Ryd(4s)	0.000040076	3.680610259 Hartree
50	O4 Val(2p)	1.647855122	0.000436486 Hartree
51	O4 Ryd(3p)	0.000579801	1.539989303 Hartree
52	O4 Val(2p)	1.820872794	0.013025381 Hartree
53	O4 Ryd(3p)	0.000850741	1.437614267 Hartree
54	O4 Val(2p)	1.579883459	0.022137296 Hartree
55	O4 Ryd(3p)	0.001012482	1.265400348 Hartree
56	O4 Ryd(3d)	0.003138804	2.570324183 Hartree
57	O4 Ryd(3d)	0.002217466	2.234680269 Hartree
58	O4 Ryd(3d)	0.000843297	2.126821251 Hartree
59	O4 Ryd(3d)	0.002987358	2.485033822 Hartree
60	O4 Ryd(3d)	0.000934370	2.296216133 Hartree
61	H5 Val(1s)	0.801795338	0.267055668 Hartree
62	H5 Ryd(2s)	0.003147793	0.827661969 Hartree
63	H6 Val(1s)	0.798621201	0.256059243 Hartree
64	H6 Ryd(2s)	0.001934560	0.829835847 Hartree
65	H7 Val(1s)	0.798621201	0.256059243 Hartree
66	H7 Ryd(2s)	0.001934560	0.829835847 Hartree

Display Range		- / 66
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999994633	-9.981070792 Hartree
2	CR(1)C2 s(100.00%)	1.999996765	-10.040127993 Hartree
3	CR(1)O3 s(100.00%)	1.999998362	-18.844272052 Hartree
4	CR(1)O4 s(100.00%)	1.999998323	-18.847024303 Hartree
5	LP(1)O3 s(60.81%)p0.64(39.16%)d0.00(0.03%)	1.977865265	-0.295408426 Hartree
6	LP(2)O3 s(0.01%)p99.99(99.85%)d10.86(0.14%)	1.881803400	0.018199819 Hartree
7	LP(3)O3 s(0.00%)p1.00(99.81%)d0.00(0.19%)	1.598966081	0.022668235 Hartree
8	LP(1)O4 s(60.69%)p0.65(39.28%)d0.00(0.03%)	1.977164645	-0.296605560 Hartree
9	LP(2)O4 s(0.01%)p99.99(99.85%)d12.10(0.14%)	1.886473641	0.016264987 Hartree
10	BD(1)C1(C2) 1s(28.32%)p2.53(71.64%)d0.00(0.04%)	1.183786171	0.092356348 Hartree
11	BD(1)C2(C1) 2s(32.58%)p2.07(67.34%)d0.00(0.08%)	0.922013143	0.170136513 Hartree
12	BD(1)C1(H5) 1s(24.67%)p3.05(75.25%)d0.00(0.09%)	1.203126803	0.087888046 Hartree
13	BD(1)H5(C1) 5s(100.00%)	0.801787441	0.268871253 Hartree
14	BD(1)C1(H6) 1s(23.50%)p3.25(76.41%)d0.00(0.09%)	1.196633381	0.084093316 Hartree
15	BD(1)H6(C1) 6s(100.00%)	0.798620069	0.256747884 Hartree
16	BD(1)C1(H7) 1s(23.50%)p3.25(76.41%)d0.00(0.09%)	1.196633381	0.084093316 Hartree
17	BD(1)H7(C1) 7s(100.00%)	0.798620069	0.256747884 Hartree
18	BD(1)C2(O3) 2s(33.62%)p1.97(66.22%)d0.00(0.17%)	0.713928488	0.328615770 Hartree
19	BD(1)O3(C2) 3s(39.15%)p1.55(60.58%)d0.01(0.27%)	1.336687195	-0.107045897 Hartree
20	BD(1)C2(O4) 2s(33.69%)p1.96(66.15%)d0.00(0.17%)	0.714139772	0.328516901 Hartree
21	BD(1)O4(C2) 4s(39.27%)p1.54(60.46%)d0.01(0.28%)	1.337850018	-0.108923550 Hartree
22	BD(2)C2(O4) 2s(0.00%)p1.00(99.71%)d0.00(0.29%)	0.817129435	0.146682143 Hartree
23	BD(2)O4(C2) 4s(0.00%)p1.00(99.80%)d0.00(0.20%)	1.582852602	0.021821987 Hartree
24	RY(1)C1 s(0.87%)p99.99(97.26%)d2.14(1.87%)	0.002471058	0.886148240 Hartree
25	RY(2)C1 s(26.33%)p2.79(73.35%)d0.01(0.32%)	0.001745402	0.983610350 Hartree
26	RY(3)C1 s(0.02%)p70.17(1.50%)d99.99(98.48%)	0.000443624	2.223705753 Hartree
27	RY(4)C1 s(0.00%)p1.00(30.40%)d2.29(69.60%)	0.000266813	1.695694399 Hartree
28	RY(5)C1 s(0.00%)p1.00(56.79%)d0.76(43.21%)	0.000188246	1.389079334 Hartree
29	RY(6)C1 s(64.57%)p0.35(22.59%)d0.20(12.84%)	0.000067643	1.781126098 Hartree
30	RY(7)C1 s(13.68%)p0.13(1.80%)d6.18(84.52%)	0.000031328	2.489350266 Hartree
31	RY(8)C1 s(92.55%)p0.04(3.55%)d0.04(3.90%)	0.000000006	3.642257721 Hartree
32	RY(9)C1 s(0.00%)p1.00(12.93%)d6.73(87.07%)	0.000000000	2.045614835 Hartree
33	RY(10)C1 s(1.98%)p0.06(0.13%)d49.44(97.89%)	0.000000148	2.344549109 Hartree
34	RY(1)C2 s(0.00%)p1.00(98.25%)d0.02(1.74%)	0.027268658	0.962120116 Hartree
35	RY(2)C2 s(15.08%)p4.80(72.35%)d0.83(12.56%)	0.015830026	1.176243891 Hartree
36	RY(3)C2 s(0.00%)p1.00(0.27%)d99.99(99.73%)	0.005615160	2.453609937 Hartree
37	RY(4)C2 s(25.79%)p0.07(1.81%)d2.81(72.40%)	0.002943660	2.947897873 Hartree
38	RY(5)C2 s(0.05%)p38.27(1.94%)d99.99(98.01%)	0.002556214	2.645069553 Hartree
39	RY(6)C2 s(0.00%)p1.00(86.71%)d0.15(13.29%)	0.001569692	0.988778232 Hartree
40	RY(7)C2 s(88.82%)p0.01(0.64%)d0.12(10.54%)	0.000103115	3.063145746 Hartree
41	RY(8)C2 s(29.85%)p0.30(8.99%)d2.05(61.16%)	0.000002770	2.285084320 Hartree
42	RY(9)C2 s(0.00%)p1.00(13.31%)d6.52(86.69%)	0.000000000	2.003380818 Hartree
43	RY(10)C2 s(40.52%)p0.40(16.31%)d1.07(43.17%)	0.000000433	1.991914958 Hartree
44	RY(1)O3 s(18.13%)p4.37(79.22%)d0.15(2.65%)	0.001166927	1.597607802 Hartree
45	RY(2)O3 s(0.00%)p1.00(98.00%)d0.02(2.00%)	0.000984040	1.273608687 Hartree
46	RY(3)O3 s(59.04%)p0.61(36.19%)d0.08(4.77%)	0.000700067	2.002001088 Hartree
47	RY(4)O3 s(15.39%)p4.48(68.91%)d1.02(15.70%)	0.000077391	1.580855959 Hartree
48	RY(5)O3 s(41.40%)p0.15(6.06%)d1.27(52.54%)	0.000019825	2.424214548 Hartree
49	RY(6)O3 s(55.08%)p0.15(8.24%)d0.67(36.67%)	0.000009852	3.248979644 Hartree
50	RY(7)O3 s(0.00%)p1.00(0.14%)d99.99(99.86%)	0.000006861	2.179016082 Hartree
51	RY(8)O3 s(7.04%)p0.16(1.16%)d13.04(91.80%)	0.000001244	2.983178446 Hartree
52	RY(9)O3 s(0.00%)p1.00(2.05%)d47.77(97.95%)	0.000000000	2.187557771 Hartree
53	RY(10)O3 s(3.95%)p0.16(0.63%)d24.18(95.42%)	0.000000050	2.203438651 Hartree
54	RY(1)O4 s(0.00%)p1.00(98.22%)d0.02(1.78%)	0.001099563	1.264072047 Hartree
55	RY(2)O4 s(3.13%)p29.95(93.77%)d0.99(3.10%)	0.001006092	1.430743352 Hartree
56	RY(3)O4 s(69.28%)p0.37(25.56%)d0.07(5.16%)	0.000614034	2.212838164 Hartree
57	RY(4)O4 s(14.95%)p4.07(60.90%)d1.61(24.15%)	0.000066296	1.768092042 Hartree
58	RY(5)O4 s(82.00%)p0.03(2.56%)d0.19(15.44%)	0.000024412	2.853806163 Hartree
59	RY(6)O4 s(12.59%)p1.26(15.87%)d5.68(71.55%)	0.000017972	2.513287312 Hartree
60	RY(7)O4 s(0.00%)p1.00(0.14%)d99.99(99.86%)	0.000004539	2.186982404 Hartree
61	RY(8)O4 s(0.00%)p1.00(1.84%)d53.34(98.16%)	0.000000000	2.176162727 Hartree
62	RY(9)O4 s(16.17%)p0.06(1.01%)d5.12(82.82%)	0.000000623	3.040128208 Hartree
63	RY(10)O4 s(1.92%)p0.38(0.74%)d50.79(97.35%)	0.000000056	2.267919507 Hartree
64	RY(1)H5 s(100.00%)	0.003155691	0.825846384 Hartree
65	RY(1)H6 s(100.00%)	0.001935692	0.829147206 Hartree
66	RY(1)H7 s(100.00%)	0.001935692	0.829147206 Hartree

Display Range		- / 66
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	675	1.999994633	-9.981070792 Hartree
2	CR(1)C2	676	1.999996765	-10.040127993 Hartree
3	CR(1)O3	677	1.999998362	-18.844272052 Hartree
4	CR(1)O4	678	1.999998323	-18.847024303 Hartree
5	LP(1)O3	679	1.977865265	-0.295408426 Hartree
6	LP(2)O3	680	1.881803400	0.018199819 Hartree
7	LP(3)O3	681	1.598966081	0.022668235 Hartree
8	LP(1)O4	682	1.977164645	-0.296605560 Hartree
9	LP(2)O4	683	1.886473641	0.016264987 Hartree
10	BD(1)C1-C2	684, 685	1.995657864	-0.297287432 Hartree
11	BD(1)C1-H5	686, 687	1.994179126	-0.277409035 Hartree
12	BD(1)C1-H6	688, 689	1.987975091	-0.278763807 Hartree
13	BD(1)C1-H7	690, 691	1.987975091	-0.278763807 Hartree
14	BD(1)C2-O3	692, 693	1.997599054	-0.590300629 Hartree
15	BD(1)C2-O4	694, 695	1.997925117	-0.593316239 Hartree
16	BD(2)C2-O4	696, 697	1.989663300	-0.092199625 Hartree
17	BD*(1)C1-C2		0.110141450	0.559780293 Hartree
18	BD*(1)C1-H5		0.010735118	0.634168333 Hartree
19	BD*(1)C1-H6		0.007278360	0.619605007 Hartree
20	BD*(1)C1-H7		0.007278360	0.619605007 Hartree
21	BD*(1)C2-O3		0.053016629	0.811870502 Hartree
22	BD*(1)C2-O4		0.054064673	0.812909591 Hartree
23	BD*(2)C2-O4		0.410318737	0.260703754 Hartree
24	RY(1)C1	698	0.002471058	0.886148240 Hartree
25	RY(2)C1	699	0.001745402	0.983610350 Hartree
26	RY(3)C1	700	0.000443624	2.223705753 Hartree
27	RY(4)C1	701	0.000266813	1.695694399 Hartree
28	RY(5)C1	702	0.000188246	1.389079334 Hartree
29	RY(6)C1	703	0.000067643	1.781126098 Hartree
30	RY(7)C1	704	0.000031328	2.489350266 Hartree
31	RY(8)C1	705	0.000000006	3.642257721 Hartree
32	RY(9)C1	706	0.000000000	2.045614835 Hartree
33	RY(10)C1	707	0.000000148	2.344549109 Hartree
34	RY(1)C2	708	0.027268658	0.962120116 Hartree
35	RY(2)C2	709	0.015830026	1.176243891 Hartree
36	RY(3)C2	710	0.005615160	2.453609937 Hartree
37	RY(4)C2	711	0.002943660	2.947897873 Hartree
38	RY(5)C2	712	0.002556214	2.645069553 Hartree
39	RY(6)C2	713	0.001569692	0.988778232 Hartree
40	RY(7)C2	714	0.000103115	3.063145746 Hartree
41	RY(8)C2	715	0.000002770	2.285084320 Hartree
42	RY(9)C2	716	0.000000000	2.003380818 Hartree
43	RY(10)C2	717	0.000000433	1.991914958 Hartree
44	RY(1)O3	718	0.001166927	1.597607802 Hartree
45	RY(2)O3	719	0.000984040	1.273608687 Hartree
46	RY(3)O3	720	0.000700067	2.002001088 Hartree
47	RY(4)O3	721	0.000077391	1.580855959 Hartree
48	RY(5)O3	722	0.000019825	2.424214548 Hartree
49	RY(6)O3	723	0.000009852	3.248979644 Hartree
50	RY(7)O3	724	0.000006861	2.179016082 Hartree
51	RY(8)O3	725	0.000001244	2.983178446 Hartree
52	RY(9)O3	726	0.000000000	2.187557771 Hartree
53	RY(10)O3	727	0.000000050	2.203438651 Hartree
54	RY(1)O4	728	0.001099563	1.264072047 Hartree
55	RY(2)O4	729	0.001006092	1.430743352 Hartree
56	RY(3)O4	730	0.000614034	2.212838164 Hartree
57	RY(4)O4	731	0.000066296	1.768092042 Hartree
58	RY(5)O4	732	0.000024412	2.853806163 Hartree
59	RY(6)O4	733	0.000017972	2.513287312 Hartree
60	RY(7)O4	734	0.000004539	2.186982404 Hartree
61	RY(8)O4	735	0.000000000	2.176162727 Hartree
62	RY(9)O4	736	0.000000623	3.040128208 Hartree
63	RY(10)O4	737	0.000000056	2.267919507 Hartree
64	RY(1)H5	738	0.003155691	0.825846384 Hartree
65	RY(1)H6	739	0.001935692	0.829147206 Hartree
66	RY(1)H7	740	0.001935692	0.829147206 Hartree

It is also a good rule not to put too much confidence in experimental results until they have been confirmed by Theory. -- Sir Arthur Eddington