WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C3H4O
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-191.911973529 Hartree
Dipole Moment	3.1599 Debye
Server	batch (156041)
CPU time	20.9 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.322265
2	C	-0.098846
3	C	0.230495
4	O	-0.402305
5	H	0.102226
6	H	0.158724
7	H	0.163084
8	H	0.168886

Molecular Orbitals

Display Range		- / 68
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.14804 Hartree
2	-	2	-10.27789 Hartree
3	-	2	-10.22165 Hartree
4	-	2	-10.21122 Hartree
5	-	2	-1.04243 Hartree
6	-	2	-0.80379 Hartree
7	-	2	-0.64953 Hartree
8	-	2	-0.57496 Hartree
9	-	2	-0.47820 Hartree
10	-	2	-0.47585 Hartree
11	-	2	-0.41910 Hartree
12	-	2	-0.39771 Hartree
13	-	2	-0.39552 Hartree
14	-	2	-0.29346 Hartree
15	-	2	-0.25714 Hartree
16	-	0	-0.06503 Hartree
17	-	0	0.05780 Hartree
18	-	0	0.10615 Hartree
19	-	0	0.11075 Hartree
20	-	0	0.15250 Hartree
21	-	0	0.18584 Hartree
22	-	0	0.26333 Hartree
23	-	0	0.31100 Hartree
24	-	0	0.35298 Hartree
25	-	0	0.50369 Hartree
26	-	0	0.51126 Hartree
27	-	0	0.55759 Hartree
28	-	0	0.58216 Hartree
29	-	0	0.61520 Hartree
30	-	0	0.63341 Hartree
31	-	0	0.66059 Hartree
32	-	0	0.68091 Hartree
33	-	0	0.80474 Hartree
34	-	0	0.82022 Hartree
35	-	0	0.85178 Hartree
36	-	0	0.86490 Hartree
37	-	0	0.90658 Hartree
38	-	0	0.94579 Hartree
39	-	0	0.98519 Hartree
40	-	0	1.05236 Hartree
41	-	0	1.08659 Hartree
42	-	0	1.14615 Hartree
43	-	0	1.27289 Hartree
44	-	0	1.32703 Hartree
45	-	0	1.43494 Hartree
46	-	0	1.54379 Hartree
47	-	0	1.55674 Hartree
48	-	0	1.65181 Hartree
49	-	0	1.75572 Hartree
50	-	0	1.78786 Hartree
51	-	0	1.84252 Hartree
52	-	0	1.89747 Hartree
53	-	0	1.98661 Hartree
54	-	0	2.04287 Hartree
55	-	0	2.12951 Hartree
56	-	0	2.15854 Hartree
57	-	0	2.29447 Hartree
58	-	0	2.40787 Hartree
59	-	0	2.41552 Hartree
60	-	0	2.58885 Hartree
61	-	0	2.61194 Hartree
62	-	0	2.86384 Hartree
63	-	0	2.92762 Hartree
64	-	0	3.00250 Hartree
65	-	0	3.85128 Hartree
66	-	0	4.05661 Hartree
67	-	0	4.15020 Hartree
68	-	0	4.37706 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.35351
2	C	-0.33119
3	C	0.36407
4	O	-0.51601
5	H	0.13992
6	H	0.24639
7	H	0.21915
8	H	0.23118

Natural Atomic Orbitals

Display Range		- / 68
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999996518	-10.221601447 Hartree
2	C1 Val(2s)	1.074493599	-0.176749008 Hartree
3	C1 Ryd(3s)	0.000639520	1.235388806 Hartree
4	C1 Ryd(4s)	0.000013161	3.771352359 Hartree
5	C1 Val(2p)	1.143161945	-0.044796918 Hartree
6	C1 Ryd(3p)	0.002409139	0.585100547 Hartree
7	C1 Val(2p)	1.206204824	-0.068821452 Hartree
8	C1 Ryd(3p)	0.003614274	0.860454075 Hartree
9	C1 Val(2p)	0.917886870	-0.137833029 Hartree
10	C1 Ryd(3p)	0.001057782	0.552243719 Hartree
11	C1 Ryd(3d)	0.001156443	2.243402149 Hartree
12	C1 Ryd(3d)	0.000570513	1.842523297 Hartree
13	C1 Ryd(3d)	0.000167835	1.692275375 Hartree
14	C1 Ryd(3d)	0.001161249	2.238765070 Hartree
15	C1 Ryd(3d)	0.000974554	2.079729007 Hartree
16	C2 Cor(1s)	1.999996470	-10.211209445 Hartree
17	C2 Val(2s)	1.031062779	-0.150635491 Hartree
18	C2 Ryd(3s)	0.001737415	0.936163177 Hartree
19	C2 Ryd(4s)	0.000110438	4.215850936 Hartree
20	C2 Val(2p)	1.181448983	-0.048705291 Hartree
21	C2 Ryd(3p)	0.005269695	0.921505931 Hartree
22	C2 Val(2p)	1.102255041	-0.050332161 Hartree
23	C2 Ryd(3p)	0.004337247	0.795365624 Hartree
24	C2 Val(2p)	1.000523805	-0.126732083 Hartree
25	C2 Ryd(3p)	0.000818108	0.596114998 Hartree
26	C2 Ryd(3d)	0.000974929	2.334544920 Hartree
27	C2 Ryd(3d)	0.000693968	1.843429029 Hartree
28	C2 Ryd(3d)	0.000149133	1.833456836 Hartree
29	C2 Ryd(3d)	0.001037776	2.327536324 Hartree
30	C2 Ryd(3d)	0.000774847	2.171095838 Hartree
31	C3 Cor(1s)	1.999996198	-10.277864735 Hartree
32	C3 Val(2s)	0.946332321	-0.152561438 Hartree
33	C3 Ryd(3s)	0.006677393	1.102656571 Hartree
34	C3 Ryd(4s)	0.000131680	3.726322225 Hartree
35	C3 Val(2p)	0.927606018	-0.000447109 Hartree
36	C3 Ryd(3p)	0.012330122	0.869943796 Hartree
37	C3 Val(2p)	0.979852507	-0.014944449 Hartree
38	C3 Ryd(3p)	0.005044730	0.637833130 Hartree
39	C3 Val(2p)	0.749228556	-0.125443682 Hartree
40	C3 Ryd(3p)	0.000756740	0.548905732 Hartree
41	C3 Ryd(3d)	0.002253322	2.391557554 Hartree
42	C3 Ryd(3d)	0.001365560	1.970068569 Hartree
43	C3 Ryd(3d)	0.000717717	1.883487750 Hartree
44	C3 Ryd(3d)	0.003095191	2.372793067 Hartree
45	C3 Ryd(3d)	0.000540062	2.178590250 Hartree
46	O4 Cor(1s)	1.999998002	-19.147944042 Hartree
47	O4 Val(2s)	1.708475782	-0.676610224 Hartree
48	O4 Ryd(3s)	0.001048557	1.735802939 Hartree
49	O4 Ryd(4s)	0.000023396	3.527714722 Hartree
50	O4 Val(2p)	1.650609696	-0.273991945 Hartree
51	O4 Ryd(3p)	0.001089918	1.148622168 Hartree
52	O4 Val(2p)	1.817265906	-0.263976479 Hartree
53	O4 Ryd(3p)	0.002593509	1.142671660 Hartree
54	O4 Val(2p)	1.321916823	-0.243474662 Hartree
55	O4 Ryd(3p)	0.000466772	0.985211127 Hartree
56	O4 Ryd(3d)	0.003961319	2.344147035 Hartree
57	O4 Ryd(3d)	0.002822214	1.962713416 Hartree
58	O4 Ryd(3d)	0.000857603	1.855418991 Hartree
59	O4 Ryd(3d)	0.003615510	2.195684155 Hartree
60	O4 Ryd(3d)	0.001267714	2.038175227 Hartree
61	H5 Val(1s)	0.856610962	0.029726220 Hartree
62	H5 Ryd(2s)	0.003469779	0.635499704 Hartree
63	H6 Val(1s)	0.752168048	0.097359561 Hartree
64	H6 Ryd(2s)	0.001442037	0.583729336 Hartree
65	H7 Val(1s)	0.779584298	0.070991722 Hartree
66	H7 Ryd(2s)	0.001263354	0.609410766 Hartree
67	H8 Val(1s)	0.768278254	0.081969697 Hartree
68	H8 Ryd(2s)	0.000543569	0.585381902 Hartree

Natural Hybrid Orbitals

Display Range		- / 68
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999996518	-10.221601447 Hartree
2	CR(1)C2 s(100.00%)	1.999996470	-10.211209445 Hartree
3	CR(1)C3 s(100.00%)	1.999996198	-10.277864735 Hartree
4	CR(1)O4 s(100.00%)	1.999998002	-19.147944042 Hartree
5	LP(1)O4 s(58.82%)p0.70(41.13%)d0.00(0.05%)	1.984125580	-0.558978022 Hartree
6	LP(2)O4 s(0.01%)p99.99(99.81%)d17.22(0.18%)	1.885796081	-0.261879412 Hartree
7	BD(1)C1(C2) 1s(39.63%)p1.52(60.28%)d0.00(0.09%)	0.984812859	0.006073299 Hartree
8	BD(1)C2(C1) 2s(38.44%)p1.60(61.49%)d0.00(0.07%)	1.013919874	-0.009792051 Hartree
9	BD(2)C1(C2) 1s(0.00%)p1.00(99.92%)d0.00(0.08%)	0.919531216	-0.139784652 Hartree
10	BD(2)C2(C1) 2s(0.00%)p1.00(99.93%)d0.00(0.07%)	1.001742477	-0.128513840 Hartree
11	BD(1)C1(H7) 1s(29.81%)p2.35(70.10%)d0.00(0.09%)	1.218190306	-0.135909481 Hartree
12	BD(1)H7(C1) 7s(100.00%)	0.779577097	0.072698469 Hartree
13	BD(1)C1(H8) 1s(30.52%)p2.27(69.39%)d0.00(0.09%)	1.226277408	-0.135480957 Hartree
14	BD(1)H8(C1) 8s(100.00%)	0.768277212	0.082630602 Hartree
15	BD(1)C2(C3) 2s(31.49%)p2.17(68.45%)d0.00(0.07%)	1.060996949	-0.083708779 Hartree
16	BD(1)C3(C2) 3s(36.43%)p1.74(63.50%)d0.00(0.07%)	0.981919524	-0.063761824 Hartree
17	BD(1)C2(H6) 2s(30.07%)p2.32(69.85%)d0.00(0.07%)	1.244976221	-0.135958150 Hartree
18	BD(1)H6(C2) 6s(100.00%)	0.752159740	0.099198096 Hartree
19	BD(1)C3(O4) 3s(31.80%)p2.14(68.03%)d0.01(0.17%)	0.684858202	0.089971284 Hartree
20	BD(1)O4(C3) 4s(41.18%)p1.42(58.48%)d0.01(0.34%)	1.316614704	-0.388545586 Hartree
21	BD(2)C3(O4) 3s(0.00%)p1.00(99.78%)d0.00(0.22%)	0.750831023	-0.124322022 Hartree
22	BD(2)O4(C3) 4s(0.00%)p1.00(99.72%)d0.00(0.28%)	1.325674451	-0.243343279 Hartree
23	BD(1)C3(H5) 3s(31.83%)p2.14(68.07%)d0.00(0.10%)	1.198024308	-0.150320615 Hartree
24	BD(1)H5(C3) 5s(100.00%)	0.856466489	0.036305113 Hartree
25	RY(1)C1 s(0.84%)p99.99(92.47%)d7.92(6.69%)	0.003888976	1.067814768 Hartree
26	RY(2)C1 s(10.10%)p8.61(87.00%)d0.29(2.90%)	0.000605835	0.657860570 Hartree
27	RY(3)C1 s(0.00%)p1.00(94.57%)d0.06(5.43%)	0.000151784	0.609514989 Hartree
28	RY(4)C1 s(21.02%)p0.10(2.05%)d3.66(76.93%)	0.000032817	2.276066661 Hartree
29	RY(5)C1 s(26.25%)p0.17(4.37%)d2.64(69.38%)	0.000012070	2.563257712 Hartree
30	RY(6)C1 s(60.73%)p0.10(6.33%)d0.54(32.95%)	0.000006889	1.178452576 Hartree
31	RY(7)C1 s(0.00%)p1.00(1.29%)d76.71(98.71%)	0.000000000	1.832910875 Hartree
32	RY(8)C1 s(0.00%)p1.00(4.23%)d22.67(95.77%)	0.000000000	1.646568150 Hartree
33	RY(9)C1 s(59.39%)p0.01(0.84%)d0.67(39.78%)	0.000000566	3.137129360 Hartree
34	RY(10)C1 s(21.72%)p0.33(7.18%)d3.27(71.10%)	0.000000982	2.108560126 Hartree
35	RY(1)C2 s(1.99%)p47.23(93.96%)d2.03(4.05%)	0.004719618	1.013754211 Hartree
36	RY(2)C2 s(2.52%)p36.64(92.34%)d2.04(5.14%)	0.003518682	0.875808345 Hartree
37	RY(3)C2 s(79.02%)p0.05(3.58%)d0.22(17.40%)	0.000740997	1.189511087 Hartree
38	RY(4)C2 s(0.00%)p1.00(48.76%)d1.05(51.24%)	0.000442538	1.272496715 Hartree
39	RY(5)C2 s(82.05%)p0.02(1.30%)d0.20(16.65%)	0.000111260	3.790260467 Hartree
40	RY(6)C2 s(4.09%)p1.37(5.62%)d22.06(90.29%)	0.000024989	2.208481337 Hartree
41	RY(7)C2 s(0.00%)p1.00(26.08%)d2.83(73.92%)	0.000000000	1.481038584 Hartree
42	RY(8)C2 s(0.00%)p1.00(25.22%)d2.96(74.78%)	0.000000000	1.521247321 Hartree
43	RY(9)C2 s(22.34%)p0.06(1.32%)d3.42(76.34%)	0.000000094	2.153096334 Hartree
44	RY(10)C2 s(8.00%)p0.26(2.08%)d11.24(89.92%)	0.000000467	2.450937004 Hartree
45	RY(1)C3 s(12.20%)p7.04(85.90%)d0.16(1.90%)	0.012198880	0.782018517 Hartree
46	RY(2)C3 s(22.12%)p0.20(4.33%)d3.33(73.55%)	0.004461098	2.053876722 Hartree
47	RY(3)C3 s(27.47%)p2.24(61.57%)d0.40(10.97%)	0.002207976	1.055421638 Hartree
48	RY(4)C3 s(0.00%)p1.00(4.47%)d21.39(95.53%)	0.001237551	1.991990165 Hartree
49	RY(5)C3 s(25.24%)p1.72(43.47%)d1.24(31.30%)	0.000145387	1.315144012 Hartree
50	RY(6)C3 s(81.23%)p0.00(0.15%)d0.23(18.61%)	0.000046013	3.246469102 Hartree
51	RY(7)C3 s(23.29%)p0.21(4.94%)d3.08(71.76%)	0.000001820	2.551777418 Hartree
52	RY(8)C3 s(0.00%)p1.00(2.64%)d36.83(97.36%)	0.000000000	1.749247974 Hartree
53	RY(9)C3 s(0.00%)p1.00(93.11%)d0.07(6.89%)	0.000000000	0.660102252 Hartree
54	RY(10)C3 s(8.39%)p0.00(0.04%)d10.91(91.57%)	0.000000137	2.231147345 Hartree
55	RY(1)O4 s(0.45%)p99.99(99.16%)d0.87(0.39%)	0.003118098	1.105523404 Hartree
56	RY(2)O4 s(0.00%)p1.00(97.19%)d0.03(2.81%)	0.000388961	0.992308016 Hartree
57	RY(3)O4 s(47.53%)p0.80(38.02%)d0.30(14.45%)	0.000260223	1.656472643 Hartree
58	RY(4)O4 s(63.14%)p0.02(1.58%)d0.56(35.28%)	0.000028372	2.837638223 Hartree
59	RY(5)O4 s(39.86%)p0.70(27.97%)d0.81(32.17%)	0.000006070	1.534820719 Hartree
60	RY(6)O4 s(19.85%)p0.14(2.70%)d3.90(77.45%)	0.000001800	2.159474776 Hartree
61	RY(7)O4 s(14.00%)p1.40(19.63%)d4.74(66.37%)	0.000000318	1.764798090 Hartree
62	RY(8)O4 s(0.00%)p1.00(0.48%)d99.99(99.52%)	0.000000000	1.966993930 Hartree
63	RY(9)O4 s(0.00%)p1.00(2.62%)d37.23(97.38%)	0.000000000	1.843910204 Hartree
64	RY(10)O4 s(15.16%)p0.76(11.51%)d4.84(73.33%)	0.000000060	3.068914424 Hartree
65	RY(1)H5 s(100.00%)	0.003614252	0.628920810 Hartree
66	RY(1)H6 s(100.00%)	0.001450346	0.581890801 Hartree
67	RY(1)H7 s(100.00%)	0.001270556	0.607704019 Hartree
68	RY(1)H8 s(100.00%)	0.000544612	0.584720998 Hartree

Natural Bond Orbitals

Display Range		- / 68
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1	1.999996518	-10.221601447 Hartree
2	CR(1)C2	2	1.999996470	-10.211209445 Hartree
3	CR(1)C3	3	1.999996198	-10.277864735 Hartree
4	CR(1)O4	4	1.999998002	-19.147944042 Hartree
5	LP(1)O4	5	1.984125580	-0.558978022 Hartree
6	LP(2)O4	6	1.885796081	-0.261879412 Hartree
7	BD(1)C1-C2	7, 8	1.991728747	-0.644454594 Hartree
8	BD(2)C1-C2	9, 10	1.895367291	-0.291141398 Hartree
9	BD(1)C1-H7	11, 12	1.986603621	-0.513215745 Hartree
10	BD(1)C1-H8	13, 14	1.987816158	-0.513729769 Hartree
11	BD(1)C2-C3	15, 16	1.987743445	-0.592730393 Hartree
12	BD(1)C2-H6	17, 18	1.979796116	-0.502850383 Hartree
13	BD(1)C3-O4	19, 20	1.997700270	-0.905589271 Hartree
14	BD(2)C3-O4	21, 22	1.973499276	-0.377296902 Hartree
15	BD(1)C3-H5	23, 24	1.988613743	-0.514512831 Hartree
16	BD*(1)C1-C2		0.007003986	0.640735843 Hartree
17	BD*(2)C1-C2		0.025906403	0.022842906 Hartree
18	BD*(1)C1-H7		0.011163782	0.450004733 Hartree
19	BD*(1)C1-H8		0.006738461	0.460879414 Hartree
20	BD*(1)C2-C3		0.055173028	0.445259790 Hartree
21	BD*(1)C2-H6		0.017339846	0.466090329 Hartree
22	BD*(1)C3-O4		0.003772636	0.607014968 Hartree
23	BD*(2)C3-O4		0.103006198	0.009631601 Hartree
24	BD*(1)C3-H5		0.065877054	0.400497329 Hartree
25	RY(1)C1	25	0.003888976	1.067814768 Hartree
26	RY(2)C1	26	0.000605835	0.657860570 Hartree
27	RY(3)C1	27	0.000151784	0.609514989 Hartree
28	RY(4)C1	28	0.000032817	2.276066661 Hartree
29	RY(5)C1	29	0.000012070	2.563257712 Hartree
30	RY(6)C1	30	0.000006889	1.178452576 Hartree
31	RY(7)C1	31	0.000000000	1.832910875 Hartree
32	RY(8)C1	32	0.000000000	1.646568150 Hartree
33	RY(9)C1	33	0.000000566	3.137129360 Hartree
34	RY(10)C1	34	0.000000982	2.108560126 Hartree
35	RY(1)C2	35	0.004719618	1.013754211 Hartree
36	RY(2)C2	36	0.003518682	0.875808345 Hartree
37	RY(3)C2	37	0.000740997	1.189511087 Hartree
38	RY(4)C2	38	0.000442538	1.272496715 Hartree
39	RY(5)C2	39	0.000111260	3.790260467 Hartree
40	RY(6)C2	40	0.000024989	2.208481337 Hartree
41	RY(7)C2	41	0.000000000	1.481038584 Hartree
42	RY(8)C2	42	0.000000000	1.521247321 Hartree
43	RY(9)C2	43	0.000000094	2.153096334 Hartree
44	RY(10)C2	44	0.000000467	2.450937004 Hartree
45	RY(1)C3	45	0.012198880	0.782018517 Hartree
46	RY(2)C3	46	0.004461098	2.053876722 Hartree
47	RY(3)C3	47	0.002207976	1.055421638 Hartree
48	RY(4)C3	48	0.001237551	1.991990165 Hartree
49	RY(5)C3	49	0.000145387	1.315144012 Hartree
50	RY(6)C3	50	0.000046013	3.246469102 Hartree
51	RY(7)C3	51	0.000001820	2.551777418 Hartree
52	RY(8)C3	52	0.000000000	1.749247974 Hartree
53	RY(9)C3	53	0.000000000	0.660102252 Hartree
54	RY(10)C3	54	0.000000137	2.231147345 Hartree
55	RY(1)O4	55	0.003118098	1.105523404 Hartree
56	RY(2)O4	56	0.000388961	0.992308016 Hartree
57	RY(3)O4	57	0.000260223	1.656472643 Hartree
58	RY(4)O4	58	0.000028372	2.837638223 Hartree
59	RY(5)O4	59	0.000006070	1.534820719 Hartree
60	RY(6)O4	60	0.000001800	2.159474776 Hartree
61	RY(7)O4	61	0.000000318	1.764798090 Hartree
62	RY(8)O4	62	0.000000000	1.966993930 Hartree
63	RY(9)O4	63	0.000000000	1.843910204 Hartree
64	RY(10)O4	64	0.000000060	3.068914424 Hartree
65	RY(1)H5	65	0.003614252	0.628920810 Hartree
66	RY(1)H6	66	0.001450346	0.581890801 Hartree
67	RY(1)H7	67	0.001270556	0.607704019 Hartree
68	RY(1)H8	68	0.000544612	0.584720998 Hartree

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