WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C3H2O
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-190.483074563 Hartree
Dipole Moment	5.9004 Debye
Server	default (2753889)
CPU time	10.3 sec

Rotational Constants

Molecular Orbitals

Display Range		- / 64
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.06959 Hartree
2	-	2	-10.28266 Hartree
3	-	2	-10.27903 Hartree
4	-	2	-10.26947 Hartree
5	-	2	-0.99629 Hartree
6	-	2	-0.89687 Hartree
7	-	2	-0.64107 Hartree
8	-	2	-0.60684 Hartree
9	-	2	-0.50286 Hartree
10	-	2	-0.43529 Hartree
11	-	2	-0.41467 Hartree
12	-	2	-0.30008 Hartree
13	-	2	-0.23882 Hartree
14	-	2	-0.20575 Hartree
15	-	0	-0.10904 Hartree
16	-	0	0.02907 Hartree
17	-	0	0.04641 Hartree
18	-	0	0.07830 Hartree
19	-	0	0.10198 Hartree
20	-	0	0.23375 Hartree
21	-	0	0.30407 Hartree
22	-	0	0.42583 Hartree
23	-	0	0.48602 Hartree
24	-	0	0.49898 Hartree
25	-	0	0.52139 Hartree
26	-	0	0.55810 Hartree
27	-	0	0.55945 Hartree
28	-	0	0.62290 Hartree
29	-	0	0.63614 Hartree
30	-	0	0.71525 Hartree
31	-	0	0.77307 Hartree
32	-	0	0.82409 Hartree
33	-	0	0.93573 Hartree
34	-	0	0.94173 Hartree
35	-	0	0.99992 Hartree
36	-	0	1.06104 Hartree
37	-	0	1.08485 Hartree
38	-	0	1.17743 Hartree
39	-	0	1.23887 Hartree
40	-	0	1.28076 Hartree
41	-	0	1.37735 Hartree
42	-	0	1.52927 Hartree
43	-	0	1.55626 Hartree
44	-	0	1.60987 Hartree
45	-	0	1.79292 Hartree
46	-	0	1.82318 Hartree
47	-	0	1.85226 Hartree
48	-	0	1.96026 Hartree
49	-	0	1.97385 Hartree
50	-	0	1.99835 Hartree
51	-	0	2.02109 Hartree
52	-	0	2.26190 Hartree
53	-	0	2.40725 Hartree
54	-	0	2.42551 Hartree
55	-	0	2.43987 Hartree
56	-	0	2.74065 Hartree
57	-	0	2.75431 Hartree
58	-	0	2.83568 Hartree
59	-	0	3.09430 Hartree
60	-	0	3.24904 Hartree
61	-	0	4.00973 Hartree
62	-	0	4.16935 Hartree
63	-	0	4.26330 Hartree
64	-	0	4.61548 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	0.00729
2	C	-0.13531
3	C	0.23048
4	O	-0.64499
5	H	0.27348
6	H	0.26905

Natural Atomic Orbitals

Display Range		- / 64
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.998662806	-10.126978561 Hartree
2	C1 Val(2S)	1.070887777	-0.284829878 Hartree
3	C1 Ryd(3S)	0.001677536	1.037232653 Hartree
4	C1 Ryd(4S)	0.000111302	4.048235966 Hartree
5	C1 Val(2p)	1.012898494	-0.142453551 Hartree
6	C1 Ryd(3p)	0.003385068	0.550006946 Hartree
7	C1 Val(2p)	1.217544600	-0.057291759 Hartree
8	C1 Ryd(3p)	0.001255586	1.114725394 Hartree
9	C1 Val(2p)	0.680877644	-0.155523980 Hartree
10	C1 Ryd(3p)	0.001374457	0.527055770 Hartree
11	C1 Ryd(3d)	0.000469135	2.288731328 Hartree
12	C1 Ryd(3d)	0.001049626	1.734715118 Hartree
13	C1 Ryd(3d)	0.000508570	2.098176473 Hartree
14	C1 Ryd(3d)	0.001480538	2.595103814 Hartree
15	C1 Ryd(3d)	0.000523770	2.191313109 Hartree
16	C2 Cor(1S)	1.999097847	-10.169625168 Hartree
17	C2 Val(2S)	1.118008734	-0.321028930 Hartree
18	C2 Ryd(3S)	0.002423592	0.889416563 Hartree
19	C2 Ryd(4S)	0.000065586	4.054395502 Hartree
20	C2 Val(2p)	1.019634948	-0.077857897 Hartree
21	C2 Ryd(3p)	0.001687106	0.799186944 Hartree
22	C2 Val(2p)	1.175922097	-0.128457849 Hartree
23	C2 Ryd(3p)	0.000930406	0.745170414 Hartree
24	C2 Val(2p)	0.810993534	-0.169330558 Hartree
25	C2 Ryd(3p)	0.002738303	0.536872211 Hartree
26	C2 Ryd(3d)	0.001549557	2.442659763 Hartree
27	C2 Ryd(3d)	0.001200515	1.949399164 Hartree
28	C2 Ryd(3d)	0.000198055	1.739085448 Hartree
29	C2 Ryd(3d)	0.000417015	2.264420074 Hartree
30	C2 Ryd(3d)	0.000441075	2.109286631 Hartree
31	C3 Cor(1S)	1.997975046	-10.119206027 Hartree
32	C3 Val(2S)	0.795004891	-0.066694260 Hartree
33	C3 Ryd(3S)	0.005100247	1.514123237 Hartree
34	C3 Ryd(4S)	0.000458425	3.028963299 Hartree
35	C3 Val(2p)	1.013617174	-0.039309145 Hartree
36	C3 Ryd(3p)	0.012221729	0.725468216 Hartree
37	C3 Val(2p)	0.980185127	-0.080695811 Hartree
38	C3 Ryd(3p)	0.009473111	0.623443516 Hartree
39	C3 Val(2p)	0.931190903	-0.121906743 Hartree
40	C3 Ryd(3p)	0.004099574	0.582717062 Hartree
41	C3 Ryd(3d)	0.004948957	2.182662269 Hartree
42	C3 Ryd(3d)	0.002993805	1.707113018 Hartree
43	C3 Ryd(3d)	0.004963762	1.714271889 Hartree
44	C3 Ryd(3d)	0.006121098	2.130308575 Hartree
45	C3 Ryd(3d)	0.001167529	2.237308328 Hartree
46	O4 Cor(1S)	1.999865709	-18.836585395 Hartree
47	O4 Val(2S)	1.735469879	-0.810084800 Hartree
48	O4 Ryd(3S)	0.001359794	1.711647689 Hartree
49	O4 Ryd(4S)	0.000005019	3.885297501 Hartree
50	O4 Val(2p)	1.579973168	-0.198135968 Hartree
51	O4 Ryd(3p)	0.001187776	1.153486315 Hartree
52	O4 Val(2p)	1.766616320	-0.200697182 Hartree
53	O4 Ryd(3p)	0.000897769	1.175370676 Hartree
54	O4 Val(2p)	1.555274406	-0.184672765 Hartree
55	O4 Ryd(3p)	0.001098103	1.063036678 Hartree
56	O4 Ryd(3d)	0.000558081	2.834224266 Hartree
57	O4 Ryd(3d)	0.000757001	2.126919795 Hartree
58	O4 Ryd(3d)	0.000681743	2.104422393 Hartree
59	O4 Ryd(3d)	0.001116716	2.444451214 Hartree
60	O4 Ryd(3d)	0.000132103	2.226058683 Hartree
61	H5 Val(1S)	0.725621254	0.034099404 Hartree
62	H5 Ryd(2S)	0.000898054	0.490857404 Hartree
63	H6 Val(1S)	0.730244665	0.026874370 Hartree
64	H6 Ryd(2S)	0.000705783	0.500842483 Hartree

Natural Hybrid Orbitals

Display Range		- / 64
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(2.55%)p38.23(97.34%)d0.04(0.11%)	0.973204214	-0.133536919 Hartree
2	BD(1)C2(C1) 2s(3.59%)p26.80(96.30%)d0.03(0.10%)	0.968399970	-0.140871790 Hartree
3	BD(1)C1(C3) 1s(51.74%)p0.93(48.23%)d0.00(0.03%)	1.053133783	-0.062222253 Hartree
4	BD(1)C3(C1) 3s(32.05%)p2.11(67.75%)d0.01(0.20%)	0.968210821	-0.009708147 Hartree
5	BD(1)C1(H6) 1s(45.72%)p1.19(54.24%)d0.00(0.04%)	1.277878061	-0.276169471 Hartree
6	BD(1)H6(C1) 6s(100.00%)	0.730242529	0.027747986 Hartree
7	BD(1)C2(C3) 2s(48.67%)p1.05(51.30%)d0.00(0.02%)	1.061232931	-0.109780644 Hartree
8	BD(1)C3(C2) 3s(34.82%)p1.87(65.07%)d0.00(0.11%)	0.992221080	-0.098200552 Hartree
9	BD(1)C2(H5) 2s(47.69%)p1.10(52.26%)d0.00(0.05%)	1.286625352	-0.267356736 Hartree
10	BD(1)H5(C2) 5s(100.00%)	0.725619369	0.034940463 Hartree
11	BD(1)C3(O4) 3s(32.62%)p2.06(67.27%)d0.00(0.11%)	0.834361787	-0.053969386 Hartree
12	BD(1)O4(C3) 4s(32.01%)p2.12(67.94%)d0.00(0.05%)	1.229536307	-0.333461523 Hartree
13	BD(2)C3(O4) 3s(0.00%)p1.00(99.72%)d0.00(0.28%)	0.925621644	-0.121736399 Hartree
14	BD(2)O4(C3) 4s(0.00%)p1.00(99.90%)d0.00(0.10%)	1.556460896	-0.183624856 Hartree
15	CR(1)C1 s(100.00%)p0.00(0.00%)	1.998675654	-10.127453866 Hartree
16	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999089681	-10.170271525 Hartree
17	CR(1)C3 s(100.00%)p0.00(0.00%)	1.997980237	-10.120282069 Hartree
18	CR(1)O4 s(100.00%)p0.00(0.00%)	1.999864674	-18.837727325 Hartree
19	LP*(1)C1 s(0.00%)p1.00(99.81%)d0.00(0.19%)	0.682200190	-0.151183822 Hartree
20	LP(1)C2 s(0.00%)p1.00(99.87%)d0.00(0.13%)	0.812408407	-0.168829856 Hartree
21	LP(1)O4 s(63.08%)p0.59(36.91%)d0.00(0.01%)	1.980557809	-0.642168363 Hartree
22	LP(2)O4 s(4.96%)p19.17(95.00%)d0.01(0.05%)	1.874885679	-0.223961401 Hartree
23	RY*(1)C1 s(0.71%)p99.99(92.87%)d9.01(6.42%)	0.003860494	0.693524955 Hartree
24	RY*(2)C1 s(0.00%)p1.00(85.21%)d0.17(14.79%)	0.001610107	0.738425551 Hartree
25	RY*(3)C1 s(52.22%)p0.85(44.56%)d0.06(3.22%)	0.001218143	1.333660680 Hartree
26	RY*(4)C1 s(40.73%)p1.26(51.22%)d0.20(8.05%)	0.000766968	1.036578722 Hartree
27	RY*(5)C1 s(8.42%)p0.11(0.93%)d10.76(90.64%)	0.000143377	2.297189242 Hartree
28	RY*(6)C1 s(82.13%)p0.01(1.22%)d0.20(16.65%)	0.000005937	3.756141663 Hartree
29	RY*(7)C1 s(0.00%)p1.00(2.49%)d39.21(97.51%)	0.000000000	1.711074375 Hartree
30	RY*(8)C1 s(0.00%)p1.00(12.50%)d7.00(87.50%)	-0.000000000	1.906107278 Hartree
31	RY*(9)C1 s(9.12%)p1.03(9.37%)d8.94(81.51%)	0.000005273	2.358572066 Hartree
32	RY*(10)C1 s(6.66%)p0.00(0.02%)d14.01(93.32%)	0.000004709	2.337510644 Hartree
33	RY*(1)C2 s(53.22%)p0.71(37.76%)d0.17(9.02%)	0.003332960	0.973174508 Hartree
34	RY*(2)C2 s(0.00%)p1.00(88.87%)d0.13(11.13%)	0.002721999	0.682424120 Hartree
35	RY*(3)C2 s(19.38%)p3.74(72.44%)d0.42(8.18%)	0.000810231	1.039173312 Hartree
36	RY*(4)C2 s(17.37%)p3.80(66.04%)d0.96(16.59%)	0.000632594	1.086150165 Hartree
37	RY*(5)C2 s(19.70%)p0.06(1.12%)d4.02(79.18%)	0.000040064	2.196145168 Hartree
38	RY*(6)C2 s(8.00%)p2.69(21.53%)d8.81(70.47%)	0.000005972	1.892857805 Hartree
39	RY*(7)C2 s(0.00%)p1.00(9.88%)d9.12(90.12%)	0.000000000	1.818964407 Hartree
40	RY*(8)C2 s(0.00%)p1.00(1.39%)d71.01(98.61%)	-0.000000000	1.723467593 Hartree
41	RY*(9)C2 s(76.94%)p0.01(0.51%)d0.29(22.55%)	0.000004379	3.709054020 Hartree
42	RY*(10)C2 s(5.45%)p0.13(0.71%)d17.21(93.84%)	0.000003830	2.399291763 Hartree
43	RY*(1)C3 s(0.00%)p1.00(34.88%)d1.87(65.12%)	0.017626400	1.307150664 Hartree
44	RY*(2)C3 s(10.05%)p7.26(72.98%)d1.69(16.97%)	0.011191654	1.056668269 Hartree
45	RY*(3)C3 s(1.02%)p63.70(65.25%)d32.93(33.73%)	0.010269255	1.105680235 Hartree
46	RY*(4)C3 s(41.79%)p0.54(22.51%)d0.85(35.71%)	0.009343318	1.307071679 Hartree
47	RY*(5)C3 s(19.04%)p1.70(32.40%)d2.55(48.56%)	0.001804521	1.609808497 Hartree
48	RY*(6)C3 s(46.98%)p0.13(6.18%)d1.00(46.84%)	0.000874592	2.878109997 Hartree
49	RY*(7)C3 s(6.43%)p0.04(0.23%)d14.51(93.34%)	0.000013822	2.225570342 Hartree
50	RY*(8)C3 s(0.00%)p1.00(20.17%)d3.96(79.83%)	-0.000000000	1.509898802 Hartree
51	RY*(9)C3 s(75.20%)p0.00(0.37%)d0.32(24.43%)	0.000002245	2.235623334 Hartree
52	RY*(10)C3 s(0.00%)p1.00(45.23%)d1.21(54.77%)	-0.000000000	1.186882160 Hartree
53	RY*(1)O4 s(1.99%)p44.50(88.53%)d4.77(9.48%)	0.001591872	1.230266112 Hartree
54	RY*(2)O4 s(0.00%)p1.00(89.40%)d0.12(10.60%)	0.001350357	1.161303559 Hartree
55	RY*(3)O4 s(74.77%)p0.33(24.60%)d0.01(0.63%)	0.000704511	1.890649546 Hartree
56	RY*(4)O4 s(19.61%)p3.35(65.62%)d0.75(14.77%)	0.000034788	1.329466391 Hartree
57	RY*(5)O4 s(99.54%)p0.00(0.33%)d0.00(0.13%)	0.000001058	3.853002857 Hartree
58	RY*(6)O4 s(3.54%)p3.21(11.39%)d24.00(85.07%)	0.000000562	2.510956975 Hartree
59	RY*(7)O4 s(0.00%)p1.00(5.46%)d17.31(94.54%)	-0.000000000	2.088810606 Hartree
60	RY*(8)O4 s(0.00%)p1.00(5.24%)d18.07(94.76%)	0.000000000	2.043216791 Hartree
61	RY*(9)O4 s(0.05%)p99.99(9.07%)d99.99(90.87%)	0.000004032	2.389658815 Hartree
62	RY*(10)O4 s(0.44%)p1.38(0.61%)d99.99(98.95%)	0.000001042	2.218350916 Hartree
63	RY*(1)H5 s(100.00%)	0.000899939	0.490016345 Hartree
64	RY*(1)H6 s(100.00%)	0.000707919	0.499968867 Hartree

Natural Bond Orbitals

Display Range		- / 64
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	3700, 3701	1.894574677	-0.366275599 Hartree
2	BD(1)C1-C3	3702, 3703	1.960031567	-0.839359278 Hartree
3	BD(1)C1-H6	3704, 3705	1.993420057	-0.644980269 Hartree
4	BD(1)C2-C3	3706, 3707	1.964079010	-0.750440651 Hartree
5	BD(1)C2-H5	3708, 3709	1.994957143	-0.639177984 Hartree
6	BD(1)C3-O4	3710, 3711	1.995548416	-0.905286264 Hartree
7	BD(2)C3-O4	3712, 3713	1.963019255	-0.310559306 Hartree
8	CR(1)C1	3714	1.998675654	-10.127453866 Hartree
9	CR(1)C2	3715	1.999089681	-10.170271525 Hartree
10	CR(1)C3	3716	1.997980237	-10.120282069 Hartree
11	CR(1)O4	3717	1.999864674	-18.837727325 Hartree
12	LP*(1)C1	3718	0.682200190	-0.151183822 Hartree
13	LP(1)C2	3719	0.812408407	-0.168829856 Hartree
14	LP(1)O4	3720	1.980557809	-0.642168363 Hartree
15	LP(2)O4	3721	1.874885679	-0.223961401 Hartree
16	RY*(1)C1	3722	0.003860494	0.693524955 Hartree
17	RY*(2)C1	3723	0.001610107	0.738425551 Hartree
18	RY*(3)C1	3724	0.001218143	1.333660680 Hartree
19	RY*(4)C1	3725	0.000766968	1.036578722 Hartree
20	RY*(5)C1	3726	0.000143377	2.297189242 Hartree
21	RY*(6)C1	3727	0.000005937	3.756141663 Hartree
22	RY*(7)C1	3728	0.000000000	1.711074375 Hartree
23	RY*(8)C1	3729	-0.000000000	1.906107278 Hartree
24	RY*(9)C1	3730	0.000005273	2.358572066 Hartree
25	RY*(10)C1	3731	0.000004709	2.337510644 Hartree
26	RY*(1)C2	3732	0.003332960	0.973174508 Hartree
27	RY*(2)C2	3733	0.002721999	0.682424120 Hartree
28	RY*(3)C2	3734	0.000810231	1.039173312 Hartree
29	RY*(4)C2	3735	0.000632594	1.086150165 Hartree
30	RY*(5)C2	3736	0.000040064	2.196145168 Hartree
31	RY*(6)C2	3737	0.000005972	1.892857805 Hartree
32	RY*(7)C2	3738	0.000000000	1.818964407 Hartree
33	RY*(8)C2	3739	-0.000000000	1.723467593 Hartree
34	RY*(9)C2	3740	0.000004379	3.709054020 Hartree
35	RY*(10)C2	3741	0.000003830	2.399291763 Hartree
36	RY*(1)C3	3742	0.017626400	1.307150664 Hartree
37	RY*(2)C3	3743	0.011191654	1.056668269 Hartree
38	RY*(3)C3	3744	0.010269255	1.105680235 Hartree
39	RY*(4)C3	3745	0.009343318	1.307071679 Hartree
40	RY*(5)C3	3746	0.001804521	1.609808497 Hartree
41	RY*(6)C3	3747	0.000874592	2.878109997 Hartree
42	RY*(7)C3	3748	0.000013822	2.225570342 Hartree
43	RY*(8)C3	3749	-0.000000000	1.509898802 Hartree
44	RY*(9)C3	3750	0.000002245	2.235623334 Hartree
45	RY*(10)C3	3751	-0.000000000	1.186882160 Hartree
46	RY*(1)O4	3752	0.001591872	1.230266112 Hartree
47	RY*(2)O4	3753	0.001350357	1.161303559 Hartree
48	RY*(3)O4	3754	0.000704511	1.890649546 Hartree
49	RY*(4)O4	3755	0.000034788	1.329466391 Hartree
50	RY*(5)O4	3756	0.000001058	3.853002857 Hartree
51	RY*(6)O4	3757	0.000000562	2.510956975 Hartree
52	RY*(7)O4	3758	-0.000000000	2.088810606 Hartree
53	RY*(8)O4	3759	0.000000000	2.043216791 Hartree
54	RY*(9)O4	3760	0.000004032	2.389658815 Hartree
55	RY*(10)O4	3761	0.000001042	2.218350916 Hartree
56	RY*(1)H5	3762	0.000899939	0.490016345 Hartree
57	RY*(1)H6	3763	0.000707919	0.499968867 Hartree
58	BD*(1)C1-C2		0.047029507	0.091866890 Hartree
59	BD*(1)C1-C3		0.061313035	0.767428878 Hartree
60	BD*(1)C1-H6		0.014700533	0.396558783 Hartree
61	BD*(1)C2-C3		0.089375001	0.542459455 Hartree
62	BD*(1)C2-H5		0.017287578	0.406761711 Hartree
63	BD*(1)C3-O4		0.068349677	0.517855355 Hartree
64	BD*(2)C3-O4		0.519063285	0.005198051 Hartree

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