WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C3H6
Symmetry	D3H
Basis	6-31G(d)
RB3LYP Energy	-117.895204834 Hartree
Dipole Moment	0.0000 Debye
Server	batch (126937)
CPU time	17.3 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.300063
2	C	-0.300063
3	C	-0.300063
4	H	0.150031
5	H	0.150031
6	H	0.150031
7	H	0.150031
8	H	0.150031
9	H	0.150031

Molecular Orbitals

Display Range		- / 57
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1'	2	-10.18188 Hartree
2	E'	2	-10.18150 Hartree
3	E'	2	-10.18150 Hartree
4	A1'	2	-0.84151 Hartree
5	E'	2	-0.59183 Hartree
6	E'	2	-0.59183 Hartree
7	A2"	2	-0.48712 Hartree
8	A1'	2	-0.46061 Hartree
9	E"	2	-0.35915 Hartree
10	E"	2	-0.35915 Hartree
11	E'	2	-0.28759 Hartree
12	E'	2	-0.28759 Hartree
13	A1'	0	0.10560 Hartree
14	A2"	0	0.10998 Hartree
15	A2'	0	0.15601 Hartree
16	E'	0	0.15618 Hartree
17	E'	0	0.15618 Hartree
18	E"	0	0.23210 Hartree
19	E"	0	0.23210 Hartree
20	E'	0	0.26232 Hartree
21	E'	0	0.26232 Hartree
22	A1'	0	0.47860 Hartree
23	A2"	0	0.54699 Hartree
24	E'	0	0.56435 Hartree
25	E'	0	0.56435 Hartree
26	E'	0	0.63449 Hartree
27	E'	0	0.63449 Hartree
28	A1'	0	0.69772 Hartree
29	A2'	0	0.70297 Hartree
30	E"	0	0.79267 Hartree
31	E"	0	0.79267 Hartree
32	A2"	0	0.86597 Hartree
33	E"	0	0.92601 Hartree
34	E"	0	0.92601 Hartree
35	E'	0	0.94414 Hartree
36	E'	0	0.94414 Hartree
37	A1'	0	0.96304 Hartree
38	E'	0	1.27726 Hartree
39	E'	0	1.27726 Hartree
40	A1'	0	1.56053 Hartree
41	E"	0	1.81712 Hartree
42	E"	0	1.81712 Hartree
43	E'	0	1.88010 Hartree
44	E'	0	1.88010 Hartree
45	A2"	0	1.89222 Hartree
46	A1"	0	2.01264 Hartree
47	A1'	0	2.10632 Hartree
48	E'	0	2.28608 Hartree
49	E'	0	2.28608 Hartree
50	E'	0	2.49293 Hartree
51	E'	0	2.49293 Hartree
52	E"	0	2.50865 Hartree
53	E"	0	2.50865 Hartree
54	A2'	0	2.78104 Hartree
55	A1'	0	4.09574 Hartree
56	E'	0	4.39143 Hartree
57	E'	0	4.39143 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.47064
2	C	-0.46824
3	C	-0.46824
4	H	0.23441
5	H	0.23441
6	H	0.23441
7	H	0.23441
8	H	0.23474
9	H	0.23474

Natural Atomic Orbitals

Display Range		- / 57
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999996650	-10.181604173 Hartree
2	C1 Val(2s)	1.038165575	-0.159896465 Hartree
3	C1 Ryd(3s)	0.000990701	1.156450556 Hartree
4	C1 Ryd(4s)	0.000024410	4.274888071 Hartree
5	C1 Val(2p)	1.128985570	-0.071000833 Hartree
6	C1 Ryd(3p)	0.000096060	0.585360485 Hartree
7	C1 Val(2p)	1.042533402	-0.032530708 Hartree
8	C1 Ryd(3p)	0.002989558	0.542529839 Hartree
9	C1 Val(2p)	1.249146005	-0.059868553 Hartree
10	C1 Ryd(3p)	0.002659071	0.805649036 Hartree
11	C1 Ryd(3d)	0.001082059	2.228195618 Hartree
12	C1 Ryd(3d)	0.000080823	1.845679914 Hartree
13	C1 Ryd(3d)	0.001186952	2.205966097 Hartree
14	C1 Ryd(3d)	0.001331390	2.038479243 Hartree
15	C1 Ryd(3d)	0.001370812	2.174455233 Hartree
16	C2 Cor(1s)	1.999996643	-10.181604135 Hartree
17	C2 Val(2s)	1.037833643	-0.159677392 Hartree
18	C2 Ryd(3s)	0.000855688	1.156844428 Hartree
19	C2 Ryd(4s)	0.000026924	4.274313484 Hartree
20	C2 Val(2p)	1.063007626	-0.041065389 Hartree
21	C2 Ryd(3p)	0.002139490	0.554038465 Hartree
22	C2 Val(2p)	1.106880946	-0.060750011 Hartree
23	C2 Ryd(3p)	0.000765527	0.574771349 Hartree
24	C2 Val(2p)	1.249093342	-0.059748510 Hartree
25	C2 Ryd(3p)	0.002596561	0.805637745 Hartree
26	C2 Ryd(3d)	0.001266804	2.087306649 Hartree
27	C2 Ryd(3d)	0.000906356	2.117458743 Hartree
28	C2 Ryd(3d)	0.000355905	1.937511772 Hartree
29	C2 Ryd(3d)	0.001129492	2.183402744 Hartree
30	C2 Ryd(3d)	0.001382648	2.175364025 Hartree
31	C3 Cor(1s)	1.999996643	-10.181604135 Hartree
32	C3 Val(2s)	1.037833643	-0.159677392 Hartree
33	C3 Ryd(3s)	0.000855688	1.156844428 Hartree
34	C3 Ryd(4s)	0.000026924	4.274313484 Hartree
35	C3 Val(2p)	1.063007626	-0.041065389 Hartree
36	C3 Ryd(3p)	0.002139490	0.554038465 Hartree
37	C3 Val(2p)	1.106880946	-0.060750011 Hartree
38	C3 Ryd(3p)	0.000765527	0.574771349 Hartree
39	C3 Val(2p)	1.249093342	-0.059748510 Hartree
40	C3 Ryd(3p)	0.002596561	0.805637745 Hartree
41	C3 Ryd(3d)	0.001266804	2.087306649 Hartree
42	C3 Ryd(3d)	0.000906356	2.117458743 Hartree
43	C3 Ryd(3d)	0.000355905	1.937511772 Hartree
44	C3 Ryd(3d)	0.001129492	2.183402744 Hartree
45	C3 Ryd(3d)	0.001382648	2.175364025 Hartree
46	H4 Val(1s)	0.764922609	0.120233173 Hartree
47	H4 Ryd(2s)	0.000670672	0.632012635 Hartree
48	H5 Val(1s)	0.764922609	0.120233173 Hartree
49	H5 Ryd(2s)	0.000670672	0.632012635 Hartree
50	H6 Val(1s)	0.764922609	0.120233173 Hartree
51	H6 Ryd(2s)	0.000670672	0.632012635 Hartree
52	H7 Val(1s)	0.764922609	0.120233173 Hartree
53	H7 Ryd(2s)	0.000670672	0.632012635 Hartree
54	H8 Val(1s)	0.764561586	0.119881145 Hartree
55	H8 Ryd(2s)	0.000694740	0.633345107 Hartree
56	H9 Val(1s)	0.764561586	0.119881145 Hartree
57	H9 Ryd(2s)	0.000694740	0.633345107 Hartree

Natural Hybrid Orbitals

Display Range		- / 57
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999996650	-10.181604173 Hartree
2	CR(1)C2 s(100.00%)	1.999996643	-10.181604135 Hartree
3	CR(1)C3 s(100.00%)	1.999996643	-10.181604135 Hartree
4	BD(1)C1(C2) 1s(21.78%)p3.59(78.13%)d0.00(0.09%)	0.995492803	-0.049827114 Hartree
5	BD(1)C2(C1) 2s(21.75%)p3.59(78.16%)d0.00(0.09%)	0.994625125	-0.049272244 Hartree
6	BD(1)C1(C3) 1s(21.78%)p3.59(78.13%)d0.00(0.09%)	0.995492803	-0.049827114 Hartree
7	BD(1)C3(C1) 3s(21.75%)p3.59(78.16%)d0.00(0.09%)	0.994625125	-0.049272244 Hartree
8	BD(1)C1(H8) 1s(28.19%)p2.54(71.73%)d0.00(0.08%)	1.236732533	-0.103607411 Hartree
9	BD(1)H8(C1) 8s(100.00%)	0.764560049	0.120713386 Hartree
10	BD(1)C1(H9) 1s(28.19%)p2.54(71.73%)d0.00(0.08%)	1.236732533	-0.103607411 Hartree
11	BD(1)H9(C1) 9s(100.00%)	0.764560049	0.120713386 Hartree
12	BD(1)C2(C3) 2s(21.77%)p3.59(78.14%)d0.00(0.09%)	0.995022966	-0.049716005 Hartree
13	BD(1)C3(C2) 3s(21.77%)p3.59(78.14%)d0.00(0.09%)	0.995022966	-0.049716005 Hartree
14	BD(1)C2(H6) 2s(28.20%)p2.54(71.72%)d0.00(0.08%)	1.236283481	-0.103064014 Hartree
15	BD(1)H6(C2) 6s(100.00%)	0.764920980	0.121089419 Hartree
16	BD(1)C2(H7) 2s(28.20%)p2.54(71.72%)d0.00(0.08%)	1.236283481	-0.103064014 Hartree
17	BD(1)H7(C2) 7s(100.00%)	0.764920980	0.121089419 Hartree
18	BD(1)C3(H4) 3s(28.20%)p2.54(71.72%)d0.00(0.08%)	1.236283481	-0.103064014 Hartree
19	BD(1)H4(C3) 4s(100.00%)	0.764920980	0.121089419 Hartree
20	BD(1)C3(H5) 3s(28.20%)p2.54(71.72%)d0.00(0.08%)	1.236283481	-0.103064014 Hartree
21	BD(1)H5(C3) 5s(100.00%)	0.764920980	0.121089419 Hartree
22	RY(1)C1 s(14.21%)p4.56(64.72%)d1.48(21.07%)	0.003209368	0.867502714 Hartree
23	RY(2)C1 s(0.00%)p1.00(84.19%)d0.19(15.81%)	0.002467733	1.116967186 Hartree
24	RY(3)C1 s(49.15%)p0.52(25.62%)d0.51(25.22%)	0.000345712	1.222305578 Hartree
25	RY(4)C1 s(0.00%)p1.00(98.05%)d0.02(1.95%)	0.000087806	0.600716753 Hartree
26	RY(5)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000080823	1.845679914 Hartree
27	RY(6)C1 s(0.00%)p1.00(2.05%)d47.77(97.95%)	0.000000022	2.208917220 Hartree
28	RY(7)C1 s(69.44%)p0.10(7.21%)d0.34(23.35%)	0.000000030	3.565587148 Hartree
29	RY(8)C1 s(0.00%)p1.00(15.88%)d5.30(84.12%)	0.000000000	1.890549416 Hartree
30	RY(9)C1 s(43.82%)p0.04(1.96%)d1.24(54.22%)	0.000000000	2.399320230 Hartree
31	RY(10)C1 s(23.45%)p0.02(0.58%)d3.24(75.96%)	0.000000223	2.123680425 Hartree
32	RY(1)C2 s(13.43%)p4.78(64.13%)d1.67(22.44%)	0.003046998	0.885656395 Hartree
33	RY(2)C2 s(0.00%)p1.00(83.90%)d0.19(16.10%)	0.002439781	1.121311465 Hartree
34	RY(3)C2 s(51.58%)p0.49(25.19%)d0.45(23.22%)	0.000345628	1.216110389 Hartree
35	RY(4)C2 s(0.15%)p99.99(98.13%)d11.18(1.72%)	0.000112999	0.598667497 Hartree
36	RY(5)C2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000080215	1.845663179 Hartree
37	RY(6)C2 s(50.40%)p0.04(1.87%)d0.95(47.73%)	0.000000000	2.550616688 Hartree
38	RY(7)C2 s(0.00%)p1.00(16.16%)d5.19(83.84%)	0.000000000	1.889533831 Hartree
39	RY(8)C2 s(61.63%)p0.14(8.71%)d0.48(29.66%)	0.000000034	3.386137000 Hartree
40	RY(9)C2 s(0.02%)p80.36(1.79%)d99.99(98.19%)	0.000000023	2.216518112 Hartree
41	RY(10)C2 s(22.86%)p0.02(0.37%)d3.36(76.76%)	0.000000219	2.140309824 Hartree
42	RY(1)C3 s(13.43%)p4.78(64.13%)d1.67(22.44%)	0.003046998	0.885656395 Hartree
43	RY(2)C3 s(0.00%)p1.00(83.90%)d0.19(16.10%)	0.002439781	1.121311465 Hartree
44	RY(3)C3 s(51.58%)p0.49(25.19%)d0.45(23.22%)	0.000345628	1.216110389 Hartree
45	RY(4)C3 s(0.15%)p99.99(98.13%)d11.18(1.72%)	0.000112999	0.598667497 Hartree
46	RY(5)C3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000080215	1.845663179 Hartree
47	RY(6)C3 s(50.40%)p0.04(1.87%)d0.95(47.73%)	0.000000000	2.550617366 Hartree
48	RY(7)C3 s(0.00%)p1.00(16.16%)d5.19(83.84%)	0.000000000	1.889533831 Hartree
49	RY(8)C3 s(61.63%)p0.14(8.71%)d0.48(29.66%)	0.000000034	3.386136300 Hartree
50	RY(9)C3 s(0.02%)p80.36(1.79%)d99.99(98.19%)	0.000000023	2.216518120 Hartree
51	RY(10)C3 s(22.86%)p0.02(0.37%)d3.36(76.76%)	0.000000219	2.140309838 Hartree
52	RY(1)H4 s(100.00%)	0.000672301	0.631156389 Hartree
53	RY(1)H5 s(100.00%)	0.000672301	0.631156389 Hartree
54	RY(1)H6 s(100.00%)	0.000672301	0.631156389 Hartree
55	RY(1)H7 s(100.00%)	0.000672301	0.631156389 Hartree
56	RY(1)H8 s(100.00%)	0.000696277	0.632512866 Hartree
57	RY(1)H9 s(100.00%)	0.000696277	0.632512866 Hartree

Natural Bond Orbitals

Display Range		- / 57
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	698	1.999996650	-10.181604173 Hartree
2	CR(1)C2	699	1.999996643	-10.181604135 Hartree
3	CR(1)C3	700	1.999996643	-10.181604135 Hartree
4	BD(1)C1-C2	701, 702	1.968729802	-0.456023698 Hartree
5	BD(1)C1-C3	703, 704	1.968729802	-0.456023698 Hartree
6	BD(1)C1-H8	705, 706	1.989886543	-0.471225486 Hartree
7	BD(1)C1-H9	707, 708	1.989886543	-0.471225486 Hartree
8	BD(1)C2-C3	709, 710	1.968455361	-0.455898400 Hartree
9	BD(1)C2-H6	711, 712	1.989825828	-0.471196399 Hartree
10	BD(1)C2-H7	713, 714	1.989825828	-0.471196399 Hartree
11	BD(1)C3-H4	715, 716	1.989825828	-0.471196399 Hartree
12	BD(1)C3-H5	717, 718	1.989825828	-0.471196399 Hartree
13	BD*(1)C1-C2		0.021388126	0.356924341 Hartree
14	BD*(1)C1-C3		0.021388126	0.356924341 Hartree
15	BD*(1)C1-H8		0.011406040	0.488331461 Hartree
16	BD*(1)C1-H9		0.011406040	0.488331461 Hartree
17	BD*(1)C2-C3		0.021590572	0.356466390 Hartree
18	BD*(1)C2-H6		0.011378633	0.489221804 Hartree
19	BD*(1)C2-H7		0.011378633	0.489221804 Hartree
20	BD*(1)C3-H4		0.011378633	0.489221804 Hartree
21	BD*(1)C3-H5		0.011378633	0.489221804 Hartree
22	RY(1)C1	719	0.003209368	0.867502714 Hartree
23	RY(2)C1	720	0.002467733	1.116967186 Hartree
24	RY(3)C1	721	0.000345712	1.222305578 Hartree
25	RY(4)C1	722	0.000087806	0.600716753 Hartree
26	RY(5)C1	723	0.000080823	1.845679914 Hartree
27	RY(6)C1	724	0.000000022	2.208917220 Hartree
28	RY(7)C1	725	0.000000030	3.565587148 Hartree
29	RY(8)C1	726	0.000000000	1.890549416 Hartree
30	RY(9)C1	727	0.000000000	2.399320230 Hartree
31	RY(10)C1	728	0.000000223	2.123680425 Hartree
32	RY(1)C2	729	0.003046998	0.885656395 Hartree
33	RY(2)C2	730	0.002439781	1.121311465 Hartree
34	RY(3)C2	731	0.000345628	1.216110389 Hartree
35	RY(4)C2	732	0.000112999	0.598667497 Hartree
36	RY(5)C2	733	0.000080215	1.845663179 Hartree
37	RY(6)C2	734	0.000000000	2.550616688 Hartree
38	RY(7)C2	735	0.000000000	1.889533831 Hartree
39	RY(8)C2	736	0.000000034	3.386137000 Hartree
40	RY(9)C2	737	0.000000023	2.216518112 Hartree
41	RY(10)C2	738	0.000000219	2.140309824 Hartree
42	RY(1)C3	739	0.003046998	0.885656395 Hartree
43	RY(2)C3	740	0.002439781	1.121311465 Hartree
44	RY(3)C3	741	0.000345628	1.216110389 Hartree
45	RY(4)C3	742	0.000112999	0.598667497 Hartree
46	RY(5)C3	743	0.000080215	1.845663179 Hartree
47	RY(6)C3	744	0.000000000	2.550617366 Hartree
48	RY(7)C3	745	0.000000000	1.889533831 Hartree
49	RY(8)C3	746	0.000000034	3.386136300 Hartree
50	RY(9)C3	747	0.000000023	2.216518120 Hartree
51	RY(10)C3	748	0.000000219	2.140309838 Hartree
52	RY(1)H4	749	0.000672301	0.631156389 Hartree
53	RY(1)H5	750	0.000672301	0.631156389 Hartree
54	RY(1)H6	751	0.000672301	0.631156389 Hartree
55	RY(1)H7	752	0.000672301	0.631156389 Hartree
56	RY(1)H8	753	0.000696277	0.632512866 Hartree
57	RY(1)H9	754	0.000696277	0.632512866 Hartree

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