WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C2H3O(1+)
Symmetry	C3
Basis	6-31G(d)
RB3LYP Energy	-152.923535046 Hartree
Dipole Moment	2.7780 Debye
Server	batch (96430)
CPU time	17.9 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	153.5935956	5.12333087445
b	9.0773186	0.30278675656
c	9.0773186	0.30278675656

Atom	Symbol	Charge
1	C	-0.558362
2	C	0.669870
3	O	-0.110764
4	H	0.333085
5	H	0.333085
6	H	0.333085

Display Range		- / 51
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.56306 Hartree
2	-	2	-10.65653 Hartree
3	-	2	-10.50479 Hartree
4	-	2	-1.46434 Hartree
5	-	2	-1.08230 Hartree
6	-	2	-0.84270 Hartree
7	-	2	-0.78170 Hartree
8	-	2	-0.78170 Hartree
9	-	2	-0.77909 Hartree
10	-	2	-0.69339 Hartree
11	-	2	-0.69339 Hartree
12	-	0	-0.31831 Hartree
13	-	0	-0.31831 Hartree
14	-	0	-0.16416 Hartree
15	-	0	-0.09801 Hartree
16	-	0	-0.07305 Hartree
17	-	0	-0.07305 Hartree
18	-	0	0.03372 Hartree
19	-	0	0.23731 Hartree
20	-	0	0.23731 Hartree
21	-	0	0.28188 Hartree
22	-	0	0.36188 Hartree
23	-	0	0.36188 Hartree
24	-	0	0.49874 Hartree
25	-	0	0.51700 Hartree
26	-	0	0.58733 Hartree
27	-	0	0.58733 Hartree
28	-	0	0.62473 Hartree
29	-	0	0.71697 Hartree
30	-	0	0.71697 Hartree
31	-	0	0.75154 Hartree
32	-	0	1.09456 Hartree
33	-	0	1.09456 Hartree
34	-	0	1.11811 Hartree
35	-	0	1.16861 Hartree
36	-	0	1.16861 Hartree
37	-	0	1.43071 Hartree
38	-	0	1.60916 Hartree
39	-	0	1.60916 Hartree
40	-	0	1.66293 Hartree
41	-	0	1.66293 Hartree
42	-	0	1.90373 Hartree
43	-	0	1.93362 Hartree
44	-	0	1.93362 Hartree
45	-	0	2.48575 Hartree
46	-	0	2.48575 Hartree
47	-	0	2.64395 Hartree
48	-	0	2.83093 Hartree
49	-	0	3.73367 Hartree
50	-	0	3.99779 Hartree
51	-	0	4.35665 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.86940
2	C	0.96463
3	O	-0.19537
4	H	0.36671
5	H	0.36671
6	H	0.36671

Display Range		- / 51
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999996106	-10.504763286 Hartree
2	C1 Val(2s)	1.186489383	-0.521152062 Hartree
3	C1 Ryd(3s)	0.000083824	1.459215995 Hartree
4	C1 Ryd(4s)	0.000001090	3.513209035 Hartree
5	C1 Val(2p)	1.330399013	-0.413771136 Hartree
6	C1 Ryd(3p)	0.000412588	0.366958044 Hartree
7	C1 Val(2p)	1.330399013	-0.413771060 Hartree
8	C1 Ryd(3p)	0.000412588	0.366961289 Hartree
9	C1 Val(2p)	1.016332958	-0.376184654 Hartree
10	C1 Ryd(3p)	0.000496901	0.280983680 Hartree
11	C1 Ryd(3d)	0.001310142	1.730378817 Hartree
12	C1 Ryd(3d)	0.000057280	1.586512802 Hartree
13	C1 Ryd(3d)	0.000057280	1.586512023 Hartree
14	C1 Ryd(3d)	0.001310142	1.730378979 Hartree
15	C1 Ryd(3d)	0.001641094	2.014582690 Hartree
16	C2 Cor(1s)	1.999994025	-10.656476000 Hartree
17	C2 Val(2s)	0.884751105	-0.476228678 Hartree
18	C2 Ryd(3s)	0.006319715	1.006315351 Hartree
19	C2 Ryd(4s)	0.000353964	3.122880385 Hartree
20	C2 Val(2p)	0.643407238	-0.426930696 Hartree
21	C2 Ryd(3p)	0.000354169	0.262827378 Hartree
22	C2 Val(2p)	0.643407238	-0.426930336 Hartree
23	C2 Ryd(3p)	0.000354169	0.262832058 Hartree
24	C2 Val(2p)	0.836146265	-0.147521504 Hartree
25	C2 Ryd(3p)	0.013613344	0.390151573 Hartree
26	C2 Ryd(3d)	0.000011695	1.380255720 Hartree
27	C2 Ryd(3d)	0.002684218	2.001659002 Hartree
28	C2 Ryd(3d)	0.002684218	2.001659161 Hartree
29	C2 Ryd(3d)	0.000011695	1.380254853 Hartree
30	C2 Ryd(3d)	0.001273280	2.777129761 Hartree
31	O3 Cor(1s)	1.999997803	-19.562732741 Hartree
32	O3 Val(2s)	1.701624181	-1.020940856 Hartree
33	O3 Ryd(3s)	0.001819978	1.842551199 Hartree
34	O3 Ryd(4s)	0.000013233	3.668099081 Hartree
35	O3 Val(2p)	1.427024852	-0.612397511 Hartree
36	O3 Ryd(3p)	0.000169568	0.711311272 Hartree
37	O3 Val(2p)	1.427024852	-0.612397520 Hartree
38	O3 Ryd(3p)	0.000169568	0.711313277 Hartree
39	O3 Val(2p)	1.615183564	-0.653374497 Hartree
40	O3 Ryd(3p)	0.000561528	0.886065586 Hartree
41	O3 Ryd(3d)	0.000000068	1.447635003 Hartree
42	O3 Ryd(3d)	0.006661859	1.658424385 Hartree
43	O3 Ryd(3d)	0.006661859	1.658424522 Hartree
44	O3 Ryd(3d)	0.000000068	1.447634867 Hartree
45	O3 Ryd(3d)	0.008458705	2.373491823 Hartree
46	H4 Val(1s)	0.633141558	-0.138810107 Hartree
47	H4 Ryd(2s)	0.000145965	0.388960369 Hartree
48	H5 Val(1s)	0.633141558	-0.138809980 Hartree
49	H5 Ryd(2s)	0.000145965	0.388960360 Hartree
50	H6 Val(1s)	0.633141558	-0.138809980 Hartree
51	H6 Ryd(2s)	0.000145965	0.388960360 Hartree

Display Range		- / 51
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999996106	-10.504763286 Hartree
2	CR(1)C2 s(100.00%)	1.999994025	-10.656476000 Hartree
3	CR(1)O3 s(100.00%)	1.999997803	-19.562732741 Hartree
4	LP(1)O3 s(56.21%)p0.78(43.69%)d0.00(0.09%)	1.980694405	-0.900754368 Hartree
5	BD(1)C1(C2) 1s(21.90%)p3.56(77.99%)d0.01(0.11%)	0.943248321	-0.381219269 Hartree
6	BD(1)C2(C1) 2s(60.18%)p0.66(39.79%)d0.00(0.03%)	1.062561064	-0.445958886 Hartree
7	BD(1)C1(H4) 1s(26.03%)p2.84(73.89%)d0.00(0.08%)	1.308390436	-0.442255992 Hartree
8	BD(1)H4(C1) 4s(100.00%)	0.633141356	-0.138480063 Hartree
9	BD(1)C1(H5) 1s(26.03%)p2.84(73.89%)d0.00(0.08%)	1.308390436	-0.442256188 Hartree
10	BD(1)H5(C1) 5s(100.00%)	0.633141356	-0.138479936 Hartree
11	BD(1)C1(H6) 1s(26.03%)p2.84(73.89%)d0.00(0.08%)	1.308390436	-0.442256188 Hartree
12	BD(1)H6(C1) 6s(100.00%)	0.633141356	-0.138479936 Hartree
13	BD(1)C2(O3) 2s(39.98%)p1.50(59.87%)d0.00(0.15%)	0.663832193	-0.142633150 Hartree
14	BD(1)O3(C2) 3s(43.78%)p1.27(55.73%)d0.01(0.49%)	1.345918549	-0.768842616 Hartree
15	BD(2)C2(O3) 2s(0.00%)p1.00(99.67%)d0.00(0.33%)	0.644430268	-0.419913402 Hartree
16	BD(2)O3(C2) 3s(0.00%)p1.00(99.53%)d0.00(0.47%)	1.433683315	-0.614346831 Hartree
17	BD(3)C2(O3) 2s(0.00%)p1.00(99.67%)d0.00(0.33%)	0.644430268	-0.419913028 Hartree
18	BD(3)O3(C2) 3s(0.00%)p1.00(99.53%)d0.00(0.47%)	1.433683315	-0.614346837 Hartree
19	RY(1)C1 s(0.00%)p1.00(83.61%)d0.20(16.39%)	0.000403195	0.629070027 Hartree
20	RY(2)C1 s(0.00%)p1.00(83.61%)d0.20(16.39%)	0.000403195	0.629072502 Hartree
21	RY(3)C1 s(47.35%)p0.53(24.94%)d0.59(27.71%)	0.000173160	1.441184430 Hartree
22	RY(4)C1 s(41.34%)p0.05(2.00%)d1.37(56.65%)	0.000003616	1.622383515 Hartree
23	RY(5)C1 s(77.12%)p0.10(7.79%)d0.20(15.10%)	0.000000065	3.155576521 Hartree
24	RY(6)C1 s(34.19%)p1.91(65.42%)d0.01(0.39%)	0.000000437	1.039448936 Hartree
25	RY(7)C1 s(0.00%)p1.00(0.27%)d99.99(99.73%)	0.000000000	1.607099496 Hartree
26	RY(8)C1 s(0.00%)p1.00(16.26%)d5.15(83.74%)	0.000000000	1.446082205 Hartree
27	RY(9)C1 s(0.00%)p1.00(16.22%)d5.17(83.78%)	0.000000000	1.443933490 Hartree
28	RY(10)C1 s(0.00%)p1.00(0.23%)d99.99(99.77%)	0.000000000	1.604950958 Hartree
29	RY(1)C2 s(19.81%)p4.05(80.18%)d0.00(0.01%)	0.015205457	0.353664979 Hartree
30	RY(2)C2 s(0.00%)p1.00(17.36%)d4.76(82.64%)	0.002027053	1.679087232 Hartree
31	RY(3)C2 s(0.00%)p1.00(17.36%)d4.76(82.64%)	0.002027053	1.679088305 Hartree
32	RY(4)C2 s(88.51%)p0.12(10.94%)d0.01(0.55%)	0.000855891	0.823609175 Hartree
33	RY(5)C2 s(0.98%)p0.12(0.12%)d99.99(98.90%)	0.000002813	2.793300694 Hartree
34	RY(6)C2 s(90.54%)p0.10(9.10%)d0.00(0.36%)	0.000000255	3.290744076 Hartree
35	RY(7)C2 s(0.00%)p1.00(0.11%)d99.99(99.89%)	0.000000000	1.382546398 Hartree
36	RY(8)C2 s(0.00%)p1.00(82.87%)d0.21(17.13%)	0.000000000	0.576091213 Hartree
37	RY(9)C2 s(0.00%)p1.00(82.87%)d0.21(17.13%)	0.000000000	0.576094929 Hartree
38	RY(10)C2 s(0.00%)p1.00(0.11%)d99.99(99.89%)	0.000000000	1.382545495 Hartree
39	RY(1)O3 s(70.67%)p0.38(26.74%)d0.04(2.59%)	0.001031308	1.869654477 Hartree
40	RY(2)O3 s(0.00%)p1.00(99.27%)d0.01(0.73%)	0.000173034	0.700341101 Hartree
41	RY(3)O3 s(0.00%)p1.00(99.27%)d0.01(0.73%)	0.000173034	0.700343006 Hartree
42	RY(4)O3 s(33.21%)p1.39(46.27%)d0.62(20.52%)	0.000016508	1.514884997 Hartree
43	RY(5)O3 s(74.47%)p0.10(7.58%)d0.24(17.95%)	0.000000001	3.449028121 Hartree
44	RY(6)O3 s(0.00%)p1.00(0.04%)d99.99(99.96%)	0.000000000	1.447370995 Hartree
45	RY(7)O3 s(0.00%)p1.00(1.16%)d85.06(98.84%)	0.000000000	1.671607890 Hartree
46	RY(8)O3 s(0.00%)p1.00(1.16%)d85.06(98.84%)	0.000000000	1.671608118 Hartree
47	RY(9)O3 s(0.00%)p1.00(0.04%)d99.99(99.96%)	0.000000000	1.447370853 Hartree
48	RY(10)O3 s(21.65%)p0.92(19.99%)d2.70(58.36%)	0.000000418	1.931921724 Hartree
49	RY(1)H4 s(100.00%)	0.000146167	0.388630325 Hartree
50	RY(1)H5 s(100.00%)	0.000146167	0.388630316 Hartree
51	RY(1)H6 s(100.00%)	0.000146167	0.388630316 Hartree

Display Range		- / 51
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1	1.999996106	-10.504763286 Hartree
2	CR(1)C2	2	1.999994025	-10.656476000 Hartree
3	CR(1)O3	3	1.999997803	-19.562732741 Hartree
4	LP(1)O3	4	1.980694405	-0.900754368 Hartree
5	BD(1)C1-C2	5, 6	1.998846405	-0.964519246 Hartree
6	BD(1)C1-H4	7, 8	1.937416052	-0.764760862 Hartree
7	BD(1)C1-H5	9, 10	1.937416052	-0.764761107 Hartree
8	BD(1)C1-H6	11, 12	1.937416052	-0.764761107 Hartree
9	BD(1)C2-O3	13, 14	1.999524221	-1.370758954 Hartree
10	BD(2)C2-O3	15, 16	1.995945790	-0.761159823 Hartree
11	BD(3)C2-O3	17, 18	1.995945790	-0.761159746 Hartree
12	BD*(1)C1-C2		0.006962980	0.137341092 Hartree
13	BD*(1)C1-H4		0.004115740	0.184024806 Hartree
14	BD*(1)C1-H5		0.004115740	0.184024983 Hartree
15	BD*(1)C1-H6		0.004115740	0.184024983 Hartree
16	BD*(1)C2-O3		0.010226521	0.459283188 Hartree
17	BD*(2)C2-O3		0.082167793	-0.273100411 Hartree
18	BD*(3)C2-O3		0.082167793	-0.273100119 Hartree
19	RY(1)C1	19	0.000403195	0.629070027 Hartree
20	RY(2)C1	20	0.000403195	0.629072502 Hartree
21	RY(3)C1	21	0.000173160	1.441184430 Hartree
22	RY(4)C1	22	0.000003616	1.622383515 Hartree
23	RY(5)C1	23	0.000000065	3.155576521 Hartree
24	RY(6)C1	24	0.000000437	1.039448936 Hartree
25	RY(7)C1	25	0.000000000	1.607099496 Hartree
26	RY(8)C1	26	0.000000000	1.446082205 Hartree
27	RY(9)C1	27	0.000000000	1.443933490 Hartree
28	RY(10)C1	28	0.000000000	1.604950958 Hartree
29	RY(1)C2	29	0.015205457	0.353664979 Hartree
30	RY(2)C2	30	0.002027053	1.679087232 Hartree
31	RY(3)C2	31	0.002027053	1.679088305 Hartree
32	RY(4)C2	32	0.000855891	0.823609175 Hartree
33	RY(5)C2	33	0.000002813	2.793300694 Hartree
34	RY(6)C2	34	0.000000255	3.290744076 Hartree
35	RY(7)C2	35	0.000000000	1.382546398 Hartree
36	RY(8)C2	36	0.000000000	0.576091213 Hartree
37	RY(9)C2	37	0.000000000	0.576094929 Hartree
38	RY(10)C2	38	0.000000000	1.382545495 Hartree
39	RY(1)O3	39	0.001031308	1.869654477 Hartree
40	RY(2)O3	40	0.000173034	0.700341101 Hartree
41	RY(3)O3	41	0.000173034	0.700343006 Hartree
42	RY(4)O3	42	0.000016508	1.514884997 Hartree
43	RY(5)O3	43	0.000000001	3.449028121 Hartree
44	RY(6)O3	44	0.000000000	1.447370995 Hartree
45	RY(7)O3	45	0.000000000	1.671607890 Hartree
46	RY(8)O3	46	0.000000000	1.671608118 Hartree
47	RY(9)O3	47	0.000000000	1.447370853 Hartree
48	RY(10)O3	48	0.000000418	1.931921724 Hartree
49	RY(1)H4	49	0.000146167	0.388630325 Hartree
50	RY(1)H5	50	0.000146167	0.388630316 Hartree
51	RY(1)H6	51	0.000146167	0.388630316 Hartree

WHERE THERE IS MUCH DESIRE TO LEARN, THERE OF NECESSITY WILL BE MUCH ARGUING, MUCH WRITING, MANY OPINIONS; FOR OPINION IN GOOD MEN IS BUT KNOWLEDGE IN THE MAKING. -- JOHN MILTON.