WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	CH2O2
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-189.755457444 Hartree
Dipole Moment	1.4271 Debye
Server	batch (202773)
CPU time	2.3 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	77.4484829	2.58340331230
b	11.9741110	0.39941335015
c	10.3707205	0.34593000001

Atom	Symbol	Charge
1	C	0.366399
2	O	-0.519390
3	H	0.409412
4	O	-0.404251
5	H	0.147830

Display Range		- / 49
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.21147 Hartree
2	-	2	-19.15469 Hartree
3	-	2	-10.32991 Hartree
4	-	2	-1.11631 Hartree
5	-	2	-1.02956 Hartree
6	-	2	-0.66804 Hartree
7	-	2	-0.52067 Hartree
8	-	2	-0.48988 Hartree
9	-	2	-0.44900 Hartree
10	-	2	-0.40836 Hartree
11	-	2	-0.33128 Hartree
12	-	2	-0.29164 Hartree
13	-	0	-0.00077 Hartree
14	-	0	0.06592 Hartree
15	-	0	0.13290 Hartree
16	-	0	0.26135 Hartree
17	-	0	0.26934 Hartree
18	-	0	0.50648 Hartree
19	-	0	0.53226 Hartree
20	-	0	0.67207 Hartree
21	-	0	0.69263 Hartree
22	-	0	0.76042 Hartree
23	-	0	0.83023 Hartree
24	-	0	0.85125 Hartree
25	-	0	0.89901 Hartree
26	-	0	0.94572 Hartree
27	-	0	0.98616 Hartree
28	-	0	1.05624 Hartree
29	-	0	1.11889 Hartree
30	-	0	1.38406 Hartree
31	-	0	1.38999 Hartree
32	-	0	1.46347 Hartree
33	-	0	1.47800 Hartree
34	-	0	1.69026 Hartree
35	-	0	1.72938 Hartree
36	-	0	1.83233 Hartree
37	-	0	1.84108 Hartree
38	-	0	1.84893 Hartree
39	-	0	2.07950 Hartree
40	-	0	2.31662 Hartree
41	-	0	2.34149 Hartree
42	-	0	2.52140 Hartree
43	-	0	2.62973 Hartree
44	-	0	2.70626 Hartree
45	-	0	2.89610 Hartree
46	-	0	2.97967 Hartree
47	-	0	3.72829 Hartree
48	-	0	3.79567 Hartree
49	-	0	4.15608 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	0.64473
2	O	-0.70415
3	H	0.49395
4	O	-0.58639
5	H	0.15185

Display Range		- / 49
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999697732	-10.223517454 Hartree
2	C1 Val(2S)	0.885435020	-0.228589803 Hartree
3	C1 Ryd(3S)	0.006846412	1.117422194 Hartree
4	C1 Ryd(4S)	0.000338242	3.413504765 Hartree
5	C1 Val(2p)	0.716827774	0.012483229 Hartree
6	C1 Ryd(3p)	0.019945728	0.575205610 Hartree
7	C1 Val(2p)	0.962718887	-0.071310319 Hartree
8	C1 Ryd(3p)	0.002939820	0.686693271 Hartree
9	C1 Val(2p)	0.749116237	-0.144471520 Hartree
10	C1 Ryd(3p)	0.001333354	0.504466456 Hartree
11	C1 Ryd(3d)	0.004035842	2.483810857 Hartree
12	C1 Ryd(3d)	0.002426069	2.243341313 Hartree
13	C1 Ryd(3d)	0.000796712	1.815747751 Hartree
14	C1 Ryd(3d)	0.002340997	2.469509499 Hartree
15	C1 Ryd(3d)	0.000467287	2.220890207 Hartree
16	O2 Cor(1S)	1.999818938	-19.026630224 Hartree
17	O2 Val(2S)	1.699286297	-0.938362754 Hartree
18	O2 Ryd(3S)	0.001670764	1.602054602 Hartree
19	O2 Ryd(4S)	0.000054557	3.657338200 Hartree
20	O2 Val(2p)	1.720600665	-0.364033395 Hartree
21	O2 Ryd(3p)	0.001370906	0.964676326 Hartree
22	O2 Val(2p)	1.465690863	-0.333995061 Hartree
23	O2 Ryd(3p)	0.001572985	1.137314760 Hartree
24	O2 Val(2p)	1.806480276	-0.342458810 Hartree
25	O2 Ryd(3p)	0.000847884	0.910496860 Hartree
26	O2 Ryd(3d)	0.001616265	2.486419712 Hartree
27	O2 Ryd(3d)	0.002347386	1.850232231 Hartree
28	O2 Ryd(3d)	0.000014829	1.782201528 Hartree
29	O2 Ryd(3d)	0.001669028	2.102180627 Hartree
30	O2 Ryd(3d)	0.001107145	2.123873768 Hartree
31	H3 Val(1S)	0.502181745	0.091903799 Hartree
32	H3 Ryd(2S)	0.003867985	0.610911394 Hartree
33	O4 Cor(1S)	1.999815848	-18.899860988 Hartree
34	O4 Val(2S)	1.715349059	-0.908332822 Hartree
35	O4 Ryd(3S)	0.001394964	1.640050398 Hartree
36	O4 Ryd(4S)	0.000097069	3.464024873 Hartree
37	O4 Val(2p)	1.600877224	-0.314017236 Hartree
38	O4 Ryd(3p)	0.000749248	1.201024823 Hartree
39	O4 Val(2p)	1.816688191	-0.273527227 Hartree
40	O4 Ryd(3p)	0.002307661	1.080297519 Hartree
41	O4 Val(2p)	1.431002924	-0.257829280 Hartree
42	O4 Ryd(3p)	0.000471274	0.977883728 Hartree
43	O4 Ryd(3d)	0.005388389	2.041761090 Hartree
44	O4 Ryd(3d)	0.004804713	1.834510913 Hartree
45	O4 Ryd(3d)	0.000358341	1.792057151 Hartree
46	O4 Ryd(3d)	0.005418243	2.239764226 Hartree
47	O4 Ryd(3d)	0.001662120	1.971542350 Hartree
48	H5 Val(1S)	0.845309539	0.007633576 Hartree
49	H5 Ryd(2S)	0.002840562	0.601260391 Hartree

Display Range		- / 49
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(O2) 1s(28.77%)p2.47(70.97%)d0.01(0.26%)	0.687133111	-0.068107088 Hartree
2	BD(1)O2(C1) 2s(33.12%)p2.02(66.80%)d0.00(0.08%)	1.407929337	-0.524466751 Hartree
3	BD(1)C1(O4) 1s(0.00%)p1.00(99.81%)d0.00(0.19%)	0.750554147	-0.143900352 Hartree
4	BD(1)O4(C1) 4s(0.00%)p1.00(99.65%)d0.00(0.35%)	1.436143459	-0.259218959 Hartree
5	BD(2)C1(O4) 1s(34.77%)p1.87(65.11%)d0.00(0.12%)	0.690633056	0.030938918 Hartree
6	BD(2)O4(C1) 4s(40.51%)p1.46(59.05%)d0.01(0.45%)	1.324669592	-0.513236102 Hartree
7	BD(1)C1(H5) 1s(36.76%)p1.72(63.16%)d0.00(0.09%)	1.196419084	-0.188558885 Hartree
8	BD(1)H5(C1) 5s(100.00%)	0.845201186	0.013426355 Hartree
9	BD(1)O2(H3) 2s(21.15%)p3.72(78.75%)d0.01(0.11%)	1.504517416	-0.478933671 Hartree
10	BD(1)H3(O2) 3s(100.00%)	0.502083563	0.100922080 Hartree
11	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999696357	-10.223646337 Hartree
12	CR(1)O2 s(100.00%)	1.999819076	-19.027039686 Hartree
13	CR(1)O4 s(100.00%)p0.00(0.00%)	1.999814698	-18.900997685 Hartree
14	LP(1)O2 s(45.72%)p1.19(54.21%)d0.00(0.07%)	1.979472795	-0.627897472 Hartree
15	LP(2)O2 s(0.00%)p1.00(99.87%)d0.00(0.13%)	1.809032295	-0.344216943 Hartree
16	LP(1)O4 s(59.49%)p0.68(40.45%)d0.00(0.05%)	1.982907684	-0.706259323 Hartree
17	LP(2)O4 s(0.01%)p1.00(99.71%)d0.00(0.28%)	1.839199153	-0.272199616 Hartree
18	RY*(1)C1 s(2.43%)p38.63(93.73%)d1.59(3.85%)	0.017517786	0.639135287 Hartree
19	RY*(2)C1 s(36.02%)p0.60(21.74%)d1.17(42.24%)	0.007544867	1.560327074 Hartree
20	RY*(3)C1 s(0.00%)p1.00(0.21%)d99.99(99.79%)	0.003118226	2.148019566 Hartree
21	RY*(4)C1 s(8.04%)p2.36(18.98%)d9.08(72.98%)	0.002082002	2.344742368 Hartree
22	RY*(5)C1 s(54.08%)p0.15(7.89%)d0.70(38.03%)	0.000531592	2.633101462 Hartree
23	RY*(6)C1 s(17.89%)p2.21(39.54%)d2.38(42.57%)	0.000031621	2.167494900 Hartree
24	RY*(7)C1 s(0.00%)p1.00(99.90%)d0.00(0.10%)	0.000000000	0.510456504 Hartree
25	RY*(8)C1 s(0.00%)p1.00(0.08%)d99.99(99.92%)	0.000000000	1.904508282 Hartree
26	RY*(9)C1 s(76.59%)p0.21(15.99%)d0.10(7.42%)	0.000001646	1.493523539 Hartree
27	RY*(10)C1 s(4.67%)p0.62(2.88%)d19.78(92.45%)	0.000002617	2.067150816 Hartree
28	RY*(1)O2 s(74.93%)p0.28(21.23%)d0.05(3.84%)	0.001848073	1.502819457 Hartree
29	RY*(2)O2 s(18.38%)p3.56(65.44%)d0.88(16.18%)	0.000728334	1.317489090 Hartree
30	RY*(3)O2 s(0.00%)p1.00(91.70%)d0.09(8.30%)	0.000658080	0.972559934 Hartree
31	RY*(4)O2 s(3.13%)p29.37(91.83%)d1.61(5.05%)	0.000112050	1.119921538 Hartree
32	RY*(5)O2 s(99.98%)p0.00(0.01%)d0.00(0.01%)	0.000005011	3.624733750 Hartree
33	RY*(6)O2 s(0.86%)p2.86(2.45%)d99.99(96.70%)	0.000009547	2.384152219 Hartree
34	RY*(7)O2 s(0.00%)p1.00(7.15%)d12.99(92.85%)	0.000000000	1.798131049 Hartree
35	RY*(8)O2 s(0.00%)p1.00(1.28%)d77.17(98.72%)	0.000000000	1.773997769 Hartree
36	RY*(9)O2 s(0.63%)p26.22(16.48%)d99.99(82.89%)	0.000007235	1.954769113 Hartree
37	RY*(10)O2 s(2.12%)p1.33(2.82%)d44.95(95.07%)	0.000009538	2.165288973 Hartree
38	RY*(1)H3 s(100.00%)	0.003966167	0.601893113 Hartree
39	RY*(1)O4 s(6.44%)p13.89(89.46%)d0.64(4.10%)	0.002590673	1.247253165 Hartree
40	RY*(2)O4 s(0.00%)p1.00(93.03%)d0.07(6.97%)	0.000493793	1.049216236 Hartree
41	RY*(3)O4 s(54.77%)p0.59(32.20%)d0.24(13.03%)	0.000306413	1.664468818 Hartree
42	RY*(4)O4 s(25.20%)p1.41(35.64%)d1.55(39.16%)	0.000239841	2.134575980 Hartree
43	RY*(5)O4 s(87.02%)p0.05(4.28%)d0.10(8.70%)	0.000008208	2.884397558 Hartree
44	RY*(6)O4 s(18.89%)p0.30(5.76%)d3.99(75.35%)	0.000004365	1.969895286 Hartree
45	RY*(7)O4 s(0.00%)p1.00(0.38%)d99.99(99.62%)	0.000000000	1.833327107 Hartree
46	RY*(8)O4 s(0.00%)p1.00(6.95%)d13.39(93.05%)	0.000000000	1.723298130 Hartree
47	RY*(9)O4 s(7.08%)p4.15(29.41%)d8.97(63.51%)	0.000006137	1.867675588 Hartree
48	RY*(10)O4 s(0.60%)p6.78(4.04%)d99.99(95.36%)	0.000001250	1.867153336 Hartree
49	RY*(1)H5 s(100.00%)	0.002948915	0.595467612 Hartree

Display Range		- / 49
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-O2	1, 2	1.997850150	-0.938752823 Hartree
2	BD(1)C1-O4	3, 4	1.999341920	-0.395897660 Hartree
3	BD(2)C1-O4	5, 6	1.999293753	-1.092497380 Hartree
4	BD(1)C1-H5	7, 8	1.981401099	-0.578909357 Hartree
5	BD(1)O2-H3	9, 10	1.988502244	-0.756123387 Hartree
6	CR(1)C1	11	1.999696357	-10.223646337 Hartree
7	CR(1)O2	12	1.999819076	-19.027039686 Hartree
8	CR(1)O4	13	1.999814698	-18.900997685 Hartree
9	LP(1)O2	14	1.979472795	-0.627897472 Hartree
10	LP(2)O2	15	1.809032295	-0.344216943 Hartree
11	LP(1)O4	16	1.982907684	-0.706259323 Hartree
12	LP(2)O4	17	1.839199153	-0.272199616 Hartree
13	RY*(1)C1	18	0.017517786	0.639135287 Hartree
14	RY*(2)C1	19	0.007544867	1.560327074 Hartree
15	RY*(3)C1	20	0.003118226	2.148019566 Hartree
16	RY*(4)C1	21	0.002082002	2.344742368 Hartree
17	RY*(5)C1	22	0.000531592	2.633101462 Hartree
18	RY*(6)C1	23	0.000031621	2.167494900 Hartree
19	RY*(7)C1	24	0.000000000	0.510456504 Hartree
20	RY*(8)C1	25	0.000000000	1.904508282 Hartree
21	RY*(9)C1	26	0.000001646	1.493523539 Hartree
22	RY*(10)C1	27	0.000002617	2.067150816 Hartree
23	RY*(1)O2	28	0.001848073	1.502819457 Hartree
24	RY*(2)O2	29	0.000728334	1.317489090 Hartree
25	RY*(3)O2	30	0.000658080	0.972559934 Hartree
26	RY*(4)O2	31	0.000112050	1.119921538 Hartree
27	RY*(5)O2	32	0.000005011	3.624733750 Hartree
28	RY*(6)O2	33	0.000009547	2.384152219 Hartree
29	RY*(7)O2	34	0.000000000	1.798131049 Hartree
30	RY*(8)O2	35	0.000000000	1.773997769 Hartree
31	RY*(9)O2	36	0.000007235	1.954769113 Hartree
32	RY*(10)O2	37	0.000009538	2.165288973 Hartree
33	RY*(1)H3	38	0.003966167	0.601893113 Hartree
34	RY*(1)O4	39	0.002590673	1.247253165 Hartree
35	RY*(2)O4	40	0.000493793	1.049216236 Hartree
36	RY*(3)O4	41	0.000306413	1.664468818 Hartree
37	RY*(4)O4	42	0.000239841	2.134575980 Hartree
38	RY*(5)O4	43	0.000008208	2.884397558 Hartree
39	RY*(6)O4	44	0.000004365	1.969895286 Hartree
40	RY*(7)O4	45	0.000000000	1.833327107 Hartree
41	RY*(8)O4	46	0.000000000	1.723298130 Hartree
42	RY*(9)O4	47	0.000006137	1.867675588 Hartree
43	RY*(10)O4	48	0.000001250	1.867153336 Hartree
44	RY*(1)H5	49	0.002948915	0.595467612 Hartree
45	BD*(1)C1-O2		0.097212298	0.346178985 Hartree
46	BD*(1)C1-O4		0.187355687	-0.007221651 Hartree
47	BD*(2)C1-O4		0.016008895	0.610200197 Hartree
48	BD*(1)C1-H5		0.060219171	0.403776827 Hartree
49	BD*(1)O2-H3		0.018098735	0.378111796 Hartree

THEORY: SUPPOSITION WHICH HAS SCIENTIFIC BASIS, BUT NOT EXPERIMENTALLY PROVEN. FACT: A THEORY WHICH HAS BEEN PROVEN BY ENOUGH MONEY TO PAY FOR THE EXPERIMENTS. -- THE WIZARD OF ID