WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C3H2O
Symmetry	C2V
Basis	6-31G(d)
RB3LYP Energy	-190.641314938 Hartree
Dipole Moment	3.2733 Debye
Server	default (2770162)
CPU time	5.4 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	281.3764874	9.38570934296
b	3.9272913	0.13100033691
c	3.8732310	0.12919707940

Display Range		- / 64
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1	2	-19.20309 Hartree
2	A1	2	-10.31648 Hartree
3	A1	2	-10.25309 Hartree
4	A1	2	-10.22163 Hartree
5	A1	2	-1.04114 Hartree
6	A1	2	-0.81134 Hartree
7	A1	2	-0.70765 Hartree
8	A1	2	-0.51974 Hartree
9	B2	2	-0.48218 Hartree
10	A1	2	-0.47760 Hartree
11	B1	2	-0.40987 Hartree
12	B2	2	-0.39871 Hartree
13	B1	2	-0.31236 Hartree
14	B2	2	-0.23518 Hartree
15	B1	0	-0.11181 Hartree
16	B2	0	0.04027 Hartree
17	A1	0	0.09861 Hartree
18	B1	0	0.11145 Hartree
19	A1	0	0.13616 Hartree
20	B2	0	0.19150 Hartree
21	A1	0	0.28923 Hartree
22	A1	0	0.33338 Hartree
23	A1	0	0.47329 Hartree
24	B1	0	0.48954 Hartree
25	B2	0	0.51950 Hartree
26	B1	0	0.56832 Hartree
27	A1	0	0.62798 Hartree
28	B2	0	0.64210 Hartree
29	B1	0	0.70757 Hartree
30	A1	0	0.72516 Hartree
31	B2	0	0.82354 Hartree
32	B2	0	0.85234 Hartree
33	A1	0	0.88237 Hartree
34	A1	0	0.93510 Hartree
35	B1	0	1.00780 Hartree
36	A1	0	1.02386 Hartree
37	B2	0	1.07204 Hartree
38	A1	0	1.14559 Hartree
39	B1	0	1.30204 Hartree
40	A1	0	1.35810 Hartree
41	A2	0	1.44296 Hartree
42	A1	0	1.47388 Hartree
43	B2	0	1.48202 Hartree
44	A2	0	1.57763 Hartree
45	A1	0	1.69628 Hartree
46	B1	0	1.72775 Hartree
47	A1	0	1.79258 Hartree
48	A2	0	1.80315 Hartree
49	B2	0	1.87846 Hartree
50	A1	0	1.93896 Hartree
51	A2	0	1.98220 Hartree
52	A1	0	2.14925 Hartree
53	A1	0	2.20201 Hartree
54	B1	0	2.24949 Hartree
55	B2	0	2.37135 Hartree
56	A1	0	2.58527 Hartree
57	A1	0	2.86331 Hartree
58	B1	0	2.94936 Hartree
59	B2	0	2.98592 Hartree
60	A1	0	3.37069 Hartree
61	A1	0	4.01591 Hartree
62	A1	0	4.17163 Hartree
63	A1	0	4.47690 Hartree
64	A1	0	4.95283 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.28956
2	C	-0.29545
3	C	0.58412
4	O	-0.46067
5	H	0.23078
6	H	0.23078

Display Range		- / 64
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999007302	-10.113012006 Hartree
2	C1 Val(2S)	1.081606676	-0.250105154 Hartree
3	C1 Ryd(3S)	0.001781258	1.254739712 Hartree
4	C1 Ryd(4S)	0.000008727	3.772650475 Hartree
5	C1 Val(2p)	0.849140105	-0.148016132 Hartree
6	C1 Ryd(3p)	0.000563041	0.540280642 Hartree
7	C1 Val(2p)	1.225205565	-0.087724688 Hartree
8	C1 Ryd(3p)	0.001261524	0.825954466 Hartree
9	C1 Val(2p)	1.125539094	-0.071656588 Hartree
10	C1 Ryd(3p)	0.001955004	0.530727339 Hartree
11	C1 Ryd(3d)	0.000000000	1.631643551 Hartree
12	C1 Ryd(3d)	0.000723279	1.914198551 Hartree
13	C1 Ryd(3d)	0.001383143	2.219083327 Hartree
14	C1 Ryd(3d)	0.000716783	2.020659121 Hartree
15	C1 Ryd(3d)	0.000672898	2.393030973 Hartree
16	C2 Cor(1S)	1.998700402	-10.085959635 Hartree
17	C2 Val(2S)	0.898587216	-0.164065842 Hartree
18	C2 Ryd(3S)	0.000487903	1.714502756 Hartree
19	C2 Ryd(4S)	0.000069515	3.088607765 Hartree
20	C2 Val(2p)	1.004759151	-0.114223625 Hartree
21	C2 Ryd(3p)	0.000576510	0.639045211 Hartree
22	C2 Val(2p)	1.224858221	-0.115906027 Hartree
23	C2 Ryd(3p)	0.005892881	0.673807009 Hartree
24	C2 Val(2p)	1.157268827	-0.047094749 Hartree
25	C2 Ryd(3p)	0.002260312	1.490287514 Hartree
26	C2 Ryd(3d)	0.000000000	1.705850976 Hartree
27	C2 Ryd(3d)	0.000226012	2.109818586 Hartree
28	C2 Ryd(3d)	0.001013880	2.145025457 Hartree
29	C2 Ryd(3d)	0.000008509	1.712246942 Hartree
30	C2 Ryd(3d)	0.000737805	3.223427034 Hartree
31	C3 Cor(1S)	1.998891699	-10.201907015 Hartree
32	C3 Val(2S)	0.829610395	-0.185155716 Hartree
33	C3 Ryd(3S)	0.001903770	2.228896201 Hartree
34	C3 Ryd(4S)	0.000318632	2.401316730 Hartree
35	C3 Val(2p)	0.704614185	-0.120949471 Hartree
36	C3 Ryd(3p)	0.000801665	0.576889810 Hartree
37	C3 Val(2p)	0.986361404	-0.127147098 Hartree
38	C3 Ryd(3p)	0.000325423	0.591932027 Hartree
39	C3 Val(2p)	0.873207377	0.056311246 Hartree
40	C3 Ryd(3p)	0.011854193	0.820993003 Hartree
41	C3 Ryd(3d)	0.000000000	1.672827374 Hartree
42	C3 Ryd(3d)	0.002244679	2.115613405 Hartree
43	C3 Ryd(3d)	0.004535171	2.135124713 Hartree
44	C3 Ryd(3d)	0.000006621	1.673322732 Hartree
45	C3 Ryd(3d)	0.001202931	3.166225874 Hartree
46	O4 Cor(1S)	1.999844862	-18.977122501 Hartree
47	O4 Val(2S)	1.756568643	-0.929493689 Hartree
48	O4 Ryd(3S)	0.002215740	1.907378544 Hartree
49	O4 Ryd(4S)	0.000002951	3.701248360 Hartree
50	O4 Val(2p)	1.433553313	-0.278995866 Hartree
51	O4 Ryd(3p)	0.000345177	0.996287156 Hartree
52	O4 Val(2p)	1.764941234	-0.289877197 Hartree
53	O4 Ryd(3p)	0.001804503	1.015830404 Hartree
54	O4 Val(2p)	1.495008129	-0.314878678 Hartree
55	O4 Ryd(3p)	0.000446711	1.111894733 Hartree
56	O4 Ryd(3d)	0.000000000	1.795631866 Hartree
57	O4 Ryd(3d)	0.002452884	2.049328672 Hartree
58	O4 Ryd(3d)	0.002347074	2.068208473 Hartree
59	O4 Ryd(3d)	0.000010967	1.795807523 Hartree
60	O4 Ryd(3d)	0.001126763	2.861716883 Hartree
61	H5 Val(1S)	0.767663070	0.051691288 Hartree
62	H5 Ryd(2S)	0.001557612	0.583160780 Hartree
63	H6 Val(1S)	0.767663070	0.051691288 Hartree
64	H6 Ryd(2S)	0.001557612	0.583160780 Hartree

Display Range		- / 64
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(37.15%)p1.69(62.80%)d0.00(0.06%)	0.974401865	-0.028856981 Hartree
2	BD(1)C2(C1) 2s(53.35%)p0.87(46.61%)d0.00(0.04%)	1.023050048	-0.091324065 Hartree
3	BD(2)C1(C2) 1s(0.00%)p1.00(99.91%)d0.00(0.09%)	0.850289175	-0.148752885 Hartree
4	BD(2)C2(C1) 2s(0.00%)p1.00(99.99%)d0.00(0.01%)	1.004864970	-0.113485328 Hartree
5	BD(1)C1(H5) 1s(31.44%)p2.18(68.50%)d0.00(0.06%)	1.230750837	-0.177330605 Hartree
6	BD(1)H5(C1) 5s(100.00%)	0.767643821	0.054515764 Hartree
7	BD(1)C1(H6) 1s(31.44%)p2.18(68.50%)d0.00(0.06%)	1.230750837	-0.177330605 Hartree
8	BD(1)H6(C1) 6s(100.00%)	0.767643821	0.054515764 Hartree
9	BD(1)C2(C3) 2s(46.54%)p1.15(53.42%)d0.00(0.04%)	1.033985319	-0.110786930 Hartree
10	BD(1)C3(C2) 3s(56.94%)p0.76(43.04%)d0.00(0.02%)	0.980462920	-0.042189640 Hartree
11	BD(2)C2(C3) 2s(0.00%)p1.00(99.94%)d0.00(0.06%)	1.225642662	-0.116117255 Hartree
12	BD(2)C3(C2) 3s(0.00%)p1.00(99.85%)d0.00(0.15%)	0.986239345	-0.126080483 Hartree
13	BD(1)C3(O4) 3s(42.84%)p1.33(57.03%)d0.00(0.13%)	0.727704959	-0.065953441 Hartree
14	BD(1)O4(C3) 4s(31.76%)p2.15(68.17%)d0.00(0.08%)	1.274106933	-0.461063264 Hartree
15	BD(2)C3(O4) 3s(0.00%)p1.00(99.76%)d0.00(0.24%)	0.704834919	-0.119888222 Hartree
16	BD(2)O4(C3) 4s(0.00%)p1.00(99.83%)d0.00(0.17%)	1.436004809	-0.278669492 Hartree
17	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999015031	-10.113578205 Hartree
18	CR(1)C2 s(100.00%)p0.00(0.00%)	1.998698259	-10.086825922 Hartree
19	CR(1)C3 s(100.00%)p0.00(0.00%)	1.998901511	-10.202223874 Hartree
20	CR(1)O4 s(100.00%)p0.00(0.00%)	1.999843795	-18.978294535 Hartree
21	LP(1)O4 s(68.34%)p0.46(31.65%)d0.00(0.01%)	1.980463391	-0.773863964 Hartree
22	LP(2)O4 s(0.00%)p1.00(99.87%)d0.00(0.13%)	1.767326398	-0.290607271 Hartree
23	RY*(1)C1 s(53.43%)p0.87(46.30%)d0.00(0.26%)	0.002075283	0.962539110 Hartree
24	RY*(2)C1 s(0.00%)p1.00(55.64%)d0.80(44.36%)	0.002052198	1.574820430 Hartree
25	RY*(3)C1 s(0.00%)p1.00(93.54%)d0.07(6.46%)	0.000137250	0.610557017 Hartree
26	RY*(4)C1 s(37.81%)p1.25(47.31%)d0.39(14.89%)	0.000076458	1.076162832 Hartree
27	RY*(5)C1 s(99.97%)p0.00(0.03%)d0.00(0.00%)	0.000003195	3.821834966 Hartree
28	RY*(6)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.631643551 Hartree
29	RY*(7)C1 s(0.00%)p1.00(6.54%)d14.28(93.46%)	-0.000000000	1.844658929 Hartree
30	RY*(8)C1 s(0.00%)p1.00(44.41%)d1.25(55.59%)	0.000004612	1.466922777 Hartree
31	RY*(9)C1 s(0.07%)p0.32(0.02%)d99.99(99.90%)	0.000005717	2.011696498 Hartree
32	RY*(10)C1 s(8.69%)p0.75(6.48%)d9.76(84.83%)	0.000001939	2.077466759 Hartree
33	RY*(1)C2 s(0.00%)p1.00(94.69%)d0.06(5.31%)	0.005984554	0.743270603 Hartree
34	RY*(2)C2 s(4.25%)p22.48(95.41%)d0.08(0.34%)	0.001913224	1.512975996 Hartree
35	RY*(3)C2 s(0.00%)p1.00(77.41%)d0.29(22.59%)	0.000696702	0.964255683 Hartree
36	RY*(4)C2 s(92.46%)p0.05(4.41%)d0.03(3.13%)	0.000427450	2.032482935 Hartree
37	RY*(5)C2 s(0.00%)p1.00(5.37%)d17.62(94.63%)	0.000137766	2.075773092 Hartree
38	RY*(6)C2 s(47.89%)p0.00(0.00%)d1.09(52.11%)	0.000040069	3.187947565 Hartree
39	RY*(7)C2 s(0.00%)p1.00(22.60%)d3.42(77.40%)	0.000000000	1.783869817 Hartree
40	RY*(8)C2 s(55.08%)p0.00(0.03%)d0.81(44.89%)	0.000004578	2.753807049 Hartree
41	RY*(9)C2 s(0.44%)p0.25(0.11%)d99.99(99.45%)	0.000001543	1.733675157 Hartree
42	RY*(10)C2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.705850976 Hartree
43	RY*(1)C3 s(1.77%)p55.40(98.08%)d0.08(0.15%)	0.008758615	0.680663761 Hartree
44	RY*(2)C3 s(0.00%)p1.00(0.15%)d99.99(99.85%)	0.004978956	2.131916851 Hartree
45	RY*(3)C3 s(0.00%)p1.00(23.70%)d3.22(76.30%)	0.002825610	1.749638929 Hartree
46	RY*(4)C3 s(93.28%)p0.02(1.66%)d0.05(5.06%)	0.001105398	3.252882688 Hartree
47	RY*(5)C3 s(86.22%)p0.00(0.15%)d0.16(13.64%)	0.000047495	1.865231993 Hartree
48	RY*(6)C3 s(18.89%)p0.00(0.05%)d4.29(81.06%)	0.000014680	2.795258051 Hartree
49	RY*(7)C3 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000003697	0.594073274 Hartree
50	RY*(8)C3 s(0.00%)p1.00(76.54%)d0.31(23.46%)	-0.000000000	0.941803037 Hartree
51	RY*(9)C3 s(0.07%)p0.00(0.00%)d99.99(99.93%)	0.000000039	1.676333517 Hartree
52	RY*(10)C3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.672827374 Hartree
53	RY*(1)O4 s(0.00%)p1.00(96.87%)d0.03(3.13%)	0.001764413	1.025092713 Hartree
54	RY*(2)O4 s(68.85%)p0.41(28.05%)d0.05(3.10%)	0.000757090	2.144660997 Hartree
55	RY*(3)O4 s(0.00%)p1.00(97.92%)d0.02(2.08%)	0.000346565	1.001008469 Hartree
56	RY*(4)O4 s(16.90%)p3.64(61.45%)d1.28(21.65%)	0.000047923	1.389176718 Hartree
57	RY*(5)O4 s(99.35%)p0.01(0.58%)d0.00(0.06%)	0.000001167	3.747893415 Hartree
58	RY*(6)O4 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.795631866 Hartree
59	RY*(7)O4 s(0.00%)p1.00(2.26%)d43.30(97.74%)	0.000000000	2.044280985 Hartree
60	RY*(8)O4 s(0.00%)p1.00(3.26%)d29.71(96.74%)	0.000002000	2.059676238 Hartree
61	RY*(9)O4 s(0.01%)p0.00(0.01%)d1.00(99.98%)	0.000000151	1.795716642 Hartree
62	RY*(10)O4 s(14.79%)p0.68(10.10%)d5.08(75.12%)	0.000004316	2.292325168 Hartree
63	RY*(1)H5 s(100.00%)	0.001576861	0.580336304 Hartree
64	RY*(1)H6 s(100.00%)	0.001576861	0.580336304 Hartree

Display Range		- / 64
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	10879, 10880	1.986835492	-0.806715303 Hartree
2	BD(2)C1-C2	10881, 10882	1.822362787	-0.299169636 Hartree
3	BD(1)C1-H5	10883, 10884	1.976978901	-0.561550351 Hartree
4	BD(1)C1-H6	10885, 10886	1.976978901	-0.561550351 Hartree
5	BD(1)C2-C3	10887, 10888	1.988056052	-0.842405456 Hartree
6	BD(2)C2-C3	10889, 10890	1.960546161	-0.299002819 Hartree
7	BD(1)C3-O4	10891, 10892	1.998238862	-0.998077055 Hartree
8	BD(2)C3-O4	10893, 10894	1.966374690	-0.384487122 Hartree
9	CR(1)C1	10895	1.999015031	-10.113578205 Hartree
10	CR(1)C2	10896	1.998698259	-10.086825922 Hartree
11	CR(1)C3	10897	1.998901511	-10.202223874 Hartree
12	CR(1)O4	10898	1.999843794	-18.978294525 Hartree
13	LP(1)O4	10899	1.980463390	-0.773863964 Hartree
14	LP(2)O4	10900	1.767326398	-0.290607271 Hartree
15	RY*(1)C1	10901	0.002075283	0.962539110 Hartree
16	RY*(2)C1	10902	0.002052198	1.574820430 Hartree
17	RY*(3)C1	10903	0.000137250	0.610557017 Hartree
18	RY*(4)C1	10904	0.000076458	1.076162832 Hartree
19	RY*(5)C1	10905	0.000003195	3.821834966 Hartree
20	RY*(6)C1	10906	0.000000000	1.631643551 Hartree
21	RY*(7)C1	10907	-0.000000000	1.844658929 Hartree
22	RY*(8)C1	10908	0.000004612	1.466922777 Hartree
23	RY*(9)C1	10909	0.000005717	2.011696498 Hartree
24	RY*(10)C1	10910	0.000001939	2.077466759 Hartree
25	RY*(1)C2	10911	0.005984554	0.743270603 Hartree
26	RY*(2)C2	10912	0.001913224	1.512975996 Hartree
27	RY*(3)C2	10913	0.000696702	0.964255683 Hartree
28	RY*(4)C2	10914	0.000427450	2.032482935 Hartree
29	RY*(5)C2	10915	0.000137766	2.075773092 Hartree
30	RY*(6)C2	10916	0.000040069	3.187947565 Hartree
31	RY*(7)C2	10917	0.000000000	1.783869817 Hartree
32	RY*(8)C2	10918	0.000004578	2.753807049 Hartree
33	RY*(9)C2	10919	0.000001543	1.733675157 Hartree
34	RY*(10)C2	10920	0.000000000	1.705850976 Hartree
35	RY*(1)C3	10921	0.008758615	0.680663761 Hartree
36	RY*(2)C3	10922	0.004978956	2.131916851 Hartree
37	RY*(3)C3	10923	0.002825610	1.749638929 Hartree
38	RY*(4)C3	10924	0.001105398	3.252882688 Hartree
39	RY*(5)C3	10925	0.000047495	1.865231993 Hartree
40	RY*(6)C3	10926	0.000014680	2.795258051 Hartree
41	RY*(7)C3	10927	0.000003697	0.594073274 Hartree
42	RY*(8)C3	10928	-0.000000000	0.941803037 Hartree
43	RY*(9)C3	10929	0.000000039	1.676333517 Hartree
44	RY*(10)C3	10930	0.000000000	1.672827374 Hartree
45	RY*(1)O4	10931	0.001764413	1.025092713 Hartree
46	RY*(2)O4	10932	0.000757090	2.144660997 Hartree
47	RY*(3)O4	10933	0.000346565	1.001008469 Hartree
48	RY*(4)O4	10934	0.000047923	1.389176718 Hartree
49	RY*(5)O4	10935	0.000001167	3.747893415 Hartree
50	RY*(6)O4	10936	0.000000000	1.795631866 Hartree
51	RY*(7)O4	10937	0.000000000	2.044280985 Hartree
52	RY*(8)O4	10938	0.000002000	2.059676238 Hartree
53	RY*(9)O4	10939	0.000000151	1.795716642 Hartree
54	RY*(10)O4	10940	0.000004316	2.292325168 Hartree
55	RY*(1)H5	10941	0.001576861	0.580336304 Hartree
56	RY*(1)H6	10942	0.001576861	0.580336304 Hartree
57	BD*(1)C1-C2		0.010616419	0.686534257 Hartree
58	BD*(2)C1-C2		0.032791358	0.036931423 Hartree
59	BD*(1)C1-H5		0.021415757	0.438735510 Hartree
60	BD*(1)C1-H6		0.021415757	0.438735510 Hartree
61	BD*(1)C2-C3		0.026392187	0.689428887 Hartree
62	BD*(2)C2-C3		0.251335845	0.056805080 Hartree
63	BD*(1)C3-O4		0.003573030	0.471060350 Hartree
64	BD*(2)C3-O4		0.174465037	-0.014070592 Hartree

"WHERE SHALL I START, PLEASE YOUR MAJESTY?" HE ASKED. "BEGIN AT THE BEGINNING," THE KING SAID GRAVELY, "AND GO ON TILL YOU COME TO THE END: THEN STOP." -- LEWIS CARROLL