WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C3H6
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-117.796816677 Hartree
Dipole Moment	1.7237 Debye
Server	batch (437976)
CPU time	7.9 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	41.9635587	1.39975364891
b	9.0986073	0.30349687116
c	8.2099616	0.27385484127

Display Range		- / 57
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-10.20604 Hartree
2	-	2	-10.18572 Hartree
3	-	2	-10.18570 Hartree
4	-	2	-0.78614 Hartree
5	-	2	-0.69744 Hartree
6	-	2	-0.52887 Hartree
7	-	2	-0.43951 Hartree
8	-	2	-0.43091 Hartree
9	-	2	-0.41236 Hartree
10	-	2	-0.39460 Hartree
11	-	2	-0.34144 Hartree
12	-	2	-0.18918 Hartree
13	-	0	-0.05987 Hartree
14	-	0	0.10023 Hartree
15	-	0	0.14045 Hartree
16	-	0	0.14848 Hartree
17	-	0	0.15230 Hartree
18	-	0	0.16857 Hartree
19	-	0	0.18562 Hartree
20	-	0	0.23627 Hartree
21	-	0	0.33009 Hartree
22	-	0	0.50726 Hartree
23	-	0	0.51620 Hartree
24	-	0	0.54929 Hartree
25	-	0	0.60456 Hartree
26	-	0	0.60628 Hartree
27	-	0	0.62737 Hartree
28	-	0	0.68539 Hartree
29	-	0	0.72676 Hartree
30	-	0	0.78861 Hartree
31	-	0	0.83947 Hartree
32	-	0	0.85425 Hartree
33	-	0	0.86678 Hartree
34	-	0	0.90250 Hartree
35	-	0	0.90946 Hartree
36	-	0	0.95658 Hartree
37	-	0	0.95921 Hartree
38	-	0	1.20391 Hartree
39	-	0	1.37537 Hartree
40	-	0	1.39564 Hartree
41	-	0	1.45961 Hartree
42	-	0	1.54843 Hartree
43	-	0	1.77744 Hartree
44	-	0	1.90995 Hartree
45	-	0	1.98421 Hartree
46	-	0	1.99771 Hartree
47	-	0	2.13950 Hartree
48	-	0	2.21949 Hartree
49	-	0	2.22418 Hartree
50	-	0	2.26374 Hartree
51	-	0	2.33493 Hartree
52	-	0	2.42327 Hartree
53	-	0	2.63836 Hartree
54	-	0	2.72499 Hartree
55	-	0	4.07871 Hartree
56	-	0	4.26030 Hartree
57	-	0	4.35420 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.81585
2	C	0.12188
3	C	-0.81585
4	H	0.26327
5	H	0.20681
6	H	0.28483
7	H	0.26327
8	H	0.28483
9	H	0.20681

Display Range		- / 57
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999994696	-10.185676239 Hartree
2	C1 Val(2s)	1.148364937	-0.215817689 Hartree
3	C1 Ryd(3s)	0.000879442	1.196459890 Hartree
4	C1 Ryd(4s)	0.000032253	4.239962282 Hartree
5	C1 Val(2p)	1.237126067	-0.108114147 Hartree
6	C1 Ryd(3p)	0.000196475	0.610145081 Hartree
7	C1 Val(2p)	1.223588775	-0.085655587 Hartree
8	C1 Ryd(3p)	0.002197693	0.659597948 Hartree
9	C1 Val(2p)	1.196414501	-0.090881700 Hartree
10	C1 Ryd(3p)	0.002157251	0.595271065 Hartree
11	C1 Ryd(3d)	0.000391009	1.866386628 Hartree
12	C1 Ryd(3d)	0.000307856	1.907965597 Hartree
13	C1 Ryd(3d)	0.001279487	2.121313690 Hartree
14	C1 Ryd(3d)	0.001648220	2.127579243 Hartree
15	C1 Ryd(3d)	0.001272957	2.045969306 Hartree
16	C2 Cor(1s)	1.999992431	-10.205931692 Hartree
17	C2 Val(2s)	1.349822304	-0.225488886 Hartree
18	C2 Ryd(3s)	0.003614664	1.055822673 Hartree
19	C2 Ryd(4s)	0.000009835	4.191081784 Hartree
20	C2 Val(2p)	0.188437057	-0.054095282 Hartree
21	C2 Ryd(3p)	0.000771899	0.625282728 Hartree
22	C2 Val(2p)	1.459740609	-0.065084119 Hartree
23	C2 Ryd(3p)	0.006490067	0.638301331 Hartree
24	C2 Val(2p)	0.858121987	0.057360106 Hartree
25	C2 Ryd(3p)	0.005948397	0.689879473 Hartree
26	C2 Ryd(3d)	0.000407987	1.848218883 Hartree
27	C2 Ryd(3d)	0.000395932	1.915099353 Hartree
28	C2 Ryd(3d)	0.001979888	2.367227939 Hartree
29	C2 Ryd(3d)	0.001849615	1.970839367 Hartree
30	C2 Ryd(3d)	0.000537849	2.181233672 Hartree
31	C3 Cor(1s)	1.999994696	-10.185676239 Hartree
32	C3 Val(2s)	1.148364937	-0.215817689 Hartree
33	C3 Ryd(3s)	0.000879442	1.196459890 Hartree
34	C3 Ryd(4s)	0.000032253	4.239962282 Hartree
35	C3 Val(2p)	1.237126067	-0.108114147 Hartree
36	C3 Ryd(3p)	0.000196475	0.610145081 Hartree
37	C3 Val(2p)	1.223588775	-0.085655587 Hartree
38	C3 Ryd(3p)	0.002197693	0.659597948 Hartree
39	C3 Val(2p)	1.196414501	-0.090881700 Hartree
40	C3 Ryd(3p)	0.002157251	0.595271065 Hartree
41	C3 Ryd(3d)	0.000391009	1.866386628 Hartree
42	C3 Ryd(3d)	0.000307856	1.907965597 Hartree
43	C3 Ryd(3d)	0.001279487	2.121313690 Hartree
44	C3 Ryd(3d)	0.001648220	2.127579243 Hartree
45	C3 Ryd(3d)	0.001272957	2.045969306 Hartree
46	H4 Val(1s)	0.736113128	0.103661037 Hartree
47	H4 Ryd(2s)	0.000613083	0.647213835 Hartree
48	H5 Val(1s)	0.788884298	0.080567912 Hartree
49	H5 Ryd(2s)	0.004303378	0.674555866 Hartree
50	H6 Val(1s)	0.713628652	0.068331303 Hartree
51	H6 Ryd(2s)	0.001545581	0.655371247 Hartree
52	H7 Val(1s)	0.736113128	0.103661037 Hartree
53	H7 Ryd(2s)	0.000613083	0.647213835 Hartree
54	H8 Val(1s)	0.713628652	0.068331303 Hartree
55	H8 Ryd(2s)	0.001545581	0.655371247 Hartree
56	H9 Val(1s)	0.788884298	0.080567912 Hartree
57	H9 Ryd(2s)	0.004303378	0.674555866 Hartree

Display Range		- / 57
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999994696	-10.185676239 Hartree
2	CR(1)C2 s(100.00%)	1.999992431	-10.205931692 Hartree
3	CR(1)C3 s(100.00%)	1.999994696	-10.185676239 Hartree
4	LP(1)C2 s(43.75%)p1.28(56.17%)d0.00(0.07%)	1.907454889	-0.220610002 Hartree
5	BD(1)C1(C2) 1s(29.92%)p2.34(70.00%)d0.00(0.07%)	1.101738305	-0.095450739 Hartree
6	BD(1)C2(C1) 2s(28.21%)p2.54(71.64%)d0.01(0.15%)	0.891492696	0.006600728 Hartree
7	BD(1)C1(H7) 1s(24.25%)p3.12(75.67%)d0.00(0.08%)	1.248162381	-0.125095980 Hartree
8	BD(1)H7(C1) 7s(100.00%)	0.736112571	0.104172813 Hartree
9	BD(1)C1(H8) 1s(20.27%)p3.93(79.64%)d0.00(0.09%)	1.218895564	-0.133216438 Hartree
10	BD(1)H8(C1) 8s(100.00%)	0.713628536	0.068101535 Hartree
11	BD(1)C1(H9) 1s(25.58%)p2.91(74.34%)d0.00(0.08%)	1.242026284	-0.128235081 Hartree
12	BD(1)H9(C1) 9s(100.00%)	0.788774652	0.087187122 Hartree
13	BD(1)C2(C3) 2s(28.21%)p2.54(71.64%)d0.01(0.15%)	0.891492696	0.006600728 Hartree
14	BD(1)C3(C2) 3s(29.92%)p2.34(70.00%)d0.00(0.07%)	1.101738305	-0.095450739 Hartree
15	BD(1)C3(H4) 3s(24.25%)p3.12(75.67%)d0.00(0.08%)	1.248162381	-0.125095980 Hartree
16	BD(1)H4(C3) 4s(100.00%)	0.736112571	0.104172813 Hartree
17	BD(1)C3(H5) 3s(25.58%)p2.91(74.34%)d0.00(0.08%)	1.242026284	-0.128235081 Hartree
18	BD(1)H5(C3) 5s(100.00%)	0.788774652	0.087187122 Hartree
19	BD(1)C3(H6) 3s(20.27%)p3.93(79.64%)d0.00(0.09%)	1.218895564	-0.133216438 Hartree
20	BD(1)H6(C3) 6s(100.00%)	0.713628536	0.068101535 Hartree
21	RY(1)C1 s(16.79%)p3.38(56.68%)d1.58(26.53%)	0.181961887	-0.041449919 Hartree
22	RY(2)C1 s(1.65%)p53.40(88.25%)d6.11(10.09%)	0.003279100	1.127410507 Hartree
23	RY(3)C1 s(9.68%)p5.23(50.63%)d4.10(39.70%)	0.001592599	0.824123721 Hartree
24	RY(4)C1 s(62.04%)p0.27(16.85%)d0.34(21.11%)	0.000128275	1.237000911 Hartree
25	RY(5)C1 s(3.09%)p7.86(24.29%)d23.50(72.62%)	0.000021468	1.353402863 Hartree
26	RY(6)C1 s(0.79%)p1.51(1.19%)d99.99(98.02%)	0.000012210	1.658838858 Hartree
27	RY(7)C1 s(54.86%)p0.11(5.95%)d0.71(39.19%)	0.000000000	1.884800028 Hartree
28	RY(8)C1 s(0.78%)p38.94(30.31%)d88.54(68.91%)	0.000000611	3.163069590 Hartree
29	RY(9)C1 s(25.69%)p0.84(21.52%)d2.05(52.79%)	0.000000122	1.581484952 Hartree
30	RY(10)C1 s(24.61%)p0.19(4.68%)d2.87(70.71%)	0.000000000	2.191894292 Hartree
31	RY(1)C2 s(7.75%)p11.11(86.11%)d0.79(6.14%)	0.000000006	2.330154124 Hartree
32	RY(2)C2 s(0.00%)p1.00(99.65%)d0.00(0.35%)	0.003223815	0.702608610 Hartree
33	RY(3)C2 s(0.00%)p1.00(0.05%)d99.99(99.95%)	0.001894657	0.689732174 Hartree
34	RY(4)C2 s(0.00%)p1.00(0.52%)d99.99(99.48%)	0.000392042	1.916730274 Hartree
35	RY(5)C2 s(16.04%)p1.46(23.42%)d3.77(60.54%)	0.000158251	2.347580771 Hartree
36	RY(6)C2 s(83.93%)p0.13(10.57%)d0.07(5.50%)	0.000052696	2.118284453 Hartree
37	RY(7)C2 s(0.21%)p2.83(0.60%)d99.99(99.18%)	0.000004406	1.526868053 Hartree
38	RY(8)C2 s(3.86%)p18.12(69.92%)d6.80(26.22%)	0.000000000	1.856083626 Hartree
39	RY(9)C2 s(24.76%)p0.37(9.06%)d2.67(66.17%)	0.000000000	1.091298071 Hartree
40	RY(10)C2 s(63.24%)p0.01(0.90%)d0.57(35.86%)	0.000000052	1.987604492 Hartree
41	RY(1)C3 s(16.79%)p3.38(56.68%)d1.58(26.53%)	0.000000000	3.207746962 Hartree
42	RY(2)C3 s(1.65%)p53.40(88.25%)d6.11(10.09%)	0.003279100	1.127410507 Hartree
43	RY(3)C3 s(9.68%)p5.23(50.63%)d4.10(39.70%)	0.001592599	0.824123721 Hartree
44	RY(4)C3 s(62.04%)p0.27(16.85%)d0.34(21.11%)	0.000128275	1.237000911 Hartree
45	RY(5)C3 s(3.09%)p7.86(24.29%)d23.50(72.62%)	0.000021468	1.353402864 Hartree
46	RY(6)C3 s(0.79%)p1.51(1.19%)d99.99(98.02%)	0.000012210	1.658838859 Hartree
47	RY(7)C3 s(54.86%)p0.11(5.95%)d0.71(39.19%)	0.000000000	1.884800066 Hartree
48	RY(8)C3 s(0.78%)p38.94(30.31%)d88.54(68.91%)	0.000000611	3.163069572 Hartree
49	RY(9)C3 s(25.69%)p0.84(21.52%)d2.05(52.79%)	0.000000122	1.581484951 Hartree
50	RY(10)C3 s(24.61%)p0.19(4.68%)d2.87(70.71%)	0.000000000	2.191894791 Hartree
51	RY(1)H4 s(100.00%)	0.000000006	2.330153605 Hartree
52	RY(1)H5 s(100.00%)	0.000613640	0.646702059 Hartree
53	RY(1)H6 s(100.00%)	0.004413024	0.667936656 Hartree
54	RY(1)H7 s(100.00%)	0.001545697	0.655601016 Hartree
55	RY(1)H8 s(100.00%)	0.000613640	0.646702059 Hartree
56	RY(1)H9 s(100.00%)	0.001545697	0.655601016 Hartree
57		0.004413024	0.667936656 Hartree

Display Range		- / 57
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1	1.999994696	-10.185676239 Hartree
2	CR(1)C2	2	1.999992431	-10.205931692 Hartree
3	CR(1)C3	3	1.999994696	-10.185676239 Hartree
4	LP(1)C2	4	1.907454889	-0.220610002 Hartree
5	BD(1)C1-C2	5, 6	1.988274478	-0.541213877 Hartree
6	BD(1)C1-H7	7, 8	1.973801472	-0.472024627 Hartree
7	BD(1)C1-H8	9, 10	1.930132161	-0.470738627 Hartree
8	BD(1)C1-H9	11, 12	1.992508687	-0.474670909 Hartree
9	BD(1)C2-C3	13, 14	1.988274478	-0.541213877 Hartree
10	BD(1)C3-H4	15, 16	1.973801472	-0.472024627 Hartree
11	BD(1)C3-H5	17, 18	1.992508687	-0.474670909 Hartree
12	BD(1)C3-H6	19, 20	1.930132161	-0.470738627 Hartree
13	LV(1)C2	19, 20	0.181961887	-0.041449919 Hartree
14	BD*(1)C1-C2		0.004956524	0.452363866 Hartree
15	BD*(1)C1-H7		0.010473480	0.451101461 Hartree
16	BD*(1)C1-H8		0.002391939	0.405623723 Hartree
17	BD*(1)C1-H9		0.038292249	0.433622950 Hartree
18	BD*(1)C2-C3		0.004956524	0.452363866 Hartree
19	BD*(1)C3-H4		0.010473480	0.451101461 Hartree
20	BD*(1)C3-H5		0.038292249	0.433622950 Hartree
21	BD*(1)C3-H6		0.002391939	0.405623723 Hartree
22	RY(1)C1	21	0.003279100	1.127410507 Hartree
23	RY(2)C1	22	0.001592599	0.824123721 Hartree
24	RY(3)C1	23	0.000128275	1.237000911 Hartree
25	RY(4)C1	24	0.000021468	1.353402863 Hartree
26	RY(5)C1	25	0.000012210	1.658838858 Hartree
27	RY(6)C1	26	0.000000000	1.884800028 Hartree
28	RY(7)C1	27	0.000000611	3.163069590 Hartree
29	RY(8)C1	28	0.000000122	1.581484952 Hartree
30	RY(9)C1	29	0.000000000	2.191894292 Hartree
31	RY(10)C1	30	0.000000006	2.330154124 Hartree
32	RY(1)C2	31	0.003223815	0.702608610 Hartree
33	RY(2)C2	32	0.001894657	0.689732174 Hartree
34	RY(3)C2	33	0.000392042	1.916730274 Hartree
35	RY(4)C2	34	0.000158251	2.347580771 Hartree
36	RY(5)C2	35	0.000052696	2.118284453 Hartree
37	RY(6)C2	36	0.000004406	1.526868053 Hartree
38	RY(7)C2	37	0.000000000	1.856083626 Hartree
39	RY(8)C2	38	0.000000000	1.091298071 Hartree
40	RY(9)C2	39	0.000000052	1.987604492 Hartree
41	RY(10)C2	40	0.000000000	3.207746962 Hartree
42	RY(1)C3	41	0.003279100	1.127410507 Hartree
43	RY(2)C3	42	0.001592599	0.824123721 Hartree
44	RY(3)C3	43	0.000128275	1.237000911 Hartree
45	RY(4)C3	44	0.000021468	1.353402864 Hartree
46	RY(5)C3	45	0.000012210	1.658838859 Hartree
47	RY(6)C3	46	0.000000000	1.884800066 Hartree
48	RY(7)C3	47	0.000000611	3.163069572 Hartree
49	RY(8)C3	48	0.000000122	1.581484951 Hartree
50	RY(9)C3	49	0.000000000	2.191894791 Hartree
51	RY(10)C3	50	0.000000006	2.330153605 Hartree
52	RY(1)H4	51	0.000613640	0.646702059 Hartree
53	RY(1)H5	52	0.004413024	0.667936656 Hartree
54	RY(1)H6	53	0.001545697	0.655601016 Hartree
55	RY(1)H7	54	0.000613640	0.646702059 Hartree
56	RY(1)H8	55	0.001545697	0.655601016 Hartree
57	RY(1)H9	56	0.004413024	0.667936656 Hartree

It is also a good rule not to put too much confidence in experimental results until they have been confirmed by Theory. -- Sir Arthur Eddington