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	-117.907559268 Hartree
Dipole Moment	0.3551 Debye
Server	batch (522737)
CPU time	31.1 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	46.7796392	1.56040080234
b	9.2453309	0.30839104365
c	8.1065768	0.27040629554

Display Range		- / 57
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-10.18720 Hartree
2	-	2	-10.18052 Hartree
3	-	2	-10.17307 Hartree
4	-	2	-0.77957 Hartree
5	-	2	-0.68040 Hartree
6	-	2	-0.55023 Hartree
7	-	2	-0.46153 Hartree
8	-	2	-0.41595 Hartree
9	-	2	-0.40852 Hartree
10	-	2	-0.36819 Hartree
11	-	2	-0.34221 Hartree
12	-	2	-0.24980 Hartree
13	-	0	0.02830 Hartree
14	-	0	0.11376 Hartree
15	-	0	0.13537 Hartree
16	-	0	0.15052 Hartree
17	-	0	0.17565 Hartree
18	-	0	0.18030 Hartree
19	-	0	0.19320 Hartree
20	-	0	0.28667 Hartree
21	-	0	0.37765 Hartree
22	-	0	0.49917 Hartree
23	-	0	0.52897 Hartree
24	-	0	0.53534 Hartree
25	-	0	0.60962 Hartree
26	-	0	0.63544 Hartree
27	-	0	0.65820 Hartree
28	-	0	0.67898 Hartree
29	-	0	0.73393 Hartree
30	-	0	0.77887 Hartree
31	-	0	0.85932 Hartree
32	-	0	0.87532 Hartree
33	-	0	0.89414 Hartree
34	-	0	0.91115 Hartree
35	-	0	0.94559 Hartree
36	-	0	0.96471 Hartree
37	-	0	1.12251 Hartree
38	-	0	1.22519 Hartree
39	-	0	1.33555 Hartree
40	-	0	1.40117 Hartree
41	-	0	1.52796 Hartree
42	-	0	1.72310 Hartree
43	-	0	1.77483 Hartree
44	-	0	1.88322 Hartree
45	-	0	1.96960 Hartree
46	-	0	2.03241 Hartree
47	-	0	2.08029 Hartree
48	-	0	2.21388 Hartree
49	-	0	2.31043 Hartree
50	-	0	2.32220 Hartree
51	-	0	2.44277 Hartree
52	-	0	2.48942 Hartree
53	-	0	2.76480 Hartree
54	-	0	2.85704 Hartree
55	-	0	4.10557 Hartree
56	-	0	4.20470 Hartree
57	-	0	4.39326 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.70774
2	C	-0.21278
3	C	-0.44380
4	H	0.21855
5	H	0.21004
6	H	0.22063
7	H	0.24041
8	H	0.24041
9	H	0.23429

Display Range		- / 57
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999994546	-10.180485038 Hartree
2	C1 Val(2s)	1.112951403	-0.183976180 Hartree
3	C1 Ryd(3s)	0.000260732	1.326596047 Hartree
4	C1 Ryd(4s)	0.000012934	4.152947907 Hartree
5	C1 Val(2p)	1.165306162	-0.065458892 Hartree
6	C1 Ryd(3p)	0.001609156	0.589055812 Hartree
7	C1 Val(2p)	1.182802029	-0.068879588 Hartree
8	C1 Ryd(3p)	0.001579907	0.615129689 Hartree
9	C1 Val(2p)	1.238917829	-0.082564455 Hartree
10	C1 Ryd(3p)	0.000142010	0.626160969 Hartree
11	C1 Ryd(3d)	0.000806407	2.166907225 Hartree
12	C1 Ryd(3d)	0.001539651	2.166564416 Hartree
13	C1 Ryd(3d)	0.000207191	1.776275225 Hartree
14	C1 Ryd(3d)	0.000715790	2.032728785 Hartree
15	C1 Ryd(3d)	0.000893002	2.091738829 Hartree
16	C2 Cor(1s)	1.999996473	-10.187156229 Hartree
17	C2 Val(2s)	0.986496465	-0.109023436 Hartree
18	C2 Ryd(3s)	0.001135774	1.025463153 Hartree
19	C2 Ryd(4s)	0.000056566	4.183625373 Hartree
20	C2 Val(2p)	1.076776627	0.010906208 Hartree
21	C2 Ryd(3p)	0.003614038	0.654841245 Hartree
22	C2 Val(2p)	1.155927806	-0.028934719 Hartree
23	C2 Ryd(3p)	0.003527659	0.980853778 Hartree
24	C2 Val(2p)	0.979507338	-0.092265450 Hartree
25	C2 Ryd(3p)	0.001992652	0.618489527 Hartree
26	C2 Ryd(3d)	0.000835296	2.316025013 Hartree
27	C2 Ryd(3d)	0.000859537	1.963785453 Hartree
28	C2 Ryd(3d)	0.000091938	1.796763276 Hartree
29	C2 Ryd(3d)	0.001195247	2.356893383 Hartree
30	C2 Ryd(3d)	0.000765177	2.177490902 Hartree
31	C3 Cor(1s)	1.999996554	-10.173056040 Hartree
32	C3 Val(2s)	1.060731707	-0.128417628 Hartree
33	C3 Ryd(3s)	0.000718334	1.232584292 Hartree
34	C3 Ryd(4s)	0.000008573	3.849327582 Hartree
35	C3 Val(2p)	1.136749123	-0.002362337 Hartree
36	C3 Ryd(3p)	0.002636187	0.575671903 Hartree
37	C3 Val(2p)	1.203015895	-0.032975559 Hartree
38	C3 Ryd(3p)	0.003382930	0.918050989 Hartree
39	C3 Val(2p)	1.031211249	-0.100316252 Hartree
40	C3 Ryd(3p)	0.001377230	0.588615777 Hartree
41	C3 Ryd(3d)	0.001219545	2.279219711 Hartree
42	C3 Ryd(3d)	0.000673069	1.913926024 Hartree
43	C3 Ryd(3d)	0.000045620	1.713584942 Hartree
44	C3 Ryd(3d)	0.001060642	2.284279636 Hartree
45	C3 Ryd(3d)	0.000975376	2.117762671 Hartree
46	H4 Val(1s)	0.780794857	0.108286337 Hartree
47	H4 Ryd(2s)	0.000656010	0.622043063 Hartree
48	H5 Val(1s)	0.789028618	0.102306852 Hartree
49	H5 Ryd(2s)	0.000935223	0.635747060 Hartree
50	H6 Val(1s)	0.778191911	0.106612122 Hartree
51	H6 Ryd(2s)	0.001179150	0.612821238 Hartree
52	H7 Val(1s)	0.758590281	0.096860636 Hartree
53	H7 Ryd(2s)	0.001001551	0.658561115 Hartree
54	H8 Val(1s)	0.758590281	0.096860636 Hartree
55	H8 Ryd(2s)	0.001001551	0.658561115 Hartree
56	H9 Val(1s)	0.764666882	0.101818215 Hartree
57	H9 Ryd(2s)	0.001044308	0.665969088 Hartree

Display Range		- / 57
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999994546	-10.180485038 Hartree
2	CR(1)C2 s(100.00%)	1.999996473	-10.187156229 Hartree
3	CR(1)C3 s(100.00%)	1.999996554	-10.173056040 Hartree
4	BD(1)C1(C2) 1s(28.97%)p2.45(70.98%)d0.00(0.06%)	1.009499001	-0.051064410 Hartree
5	BD(1)C2(C1) 2s(32.85%)p2.04(67.10%)d0.00(0.06%)	0.991005230	-0.040606922 Hartree
6	BD(1)C1(H7) 1s(23.45%)p3.26(76.47%)d0.00(0.08%)	1.231022121	-0.111018771 Hartree
7	BD(1)H7(C1) 7s(100.00%)	0.758588806	0.097674025 Hartree
8	BD(1)C1(H8) 1s(23.45%)p3.26(76.47%)d0.00(0.08%)	1.231022121	-0.111018771 Hartree
9	BD(1)H8(C1) 8s(100.00%)	0.758588806	0.097674025 Hartree
10	BD(1)C1(H9) 1s(24.15%)p3.14(75.77%)d0.00(0.08%)	1.232883425	-0.109496699 Hartree
11	BD(1)H9(C1) 9s(100.00%)	0.764665788	0.102511754 Hartree
12	BD(1)C2(C3) 2s(39.24%)p1.55(60.69%)d0.00(0.07%)	1.014575438	0.032039424 Hartree
13	BD(1)C3(C2) 3s(40.22%)p1.48(59.70%)d0.00(0.08%)	0.984602527	0.050651168 Hartree
14	BD(2)C2(C3) 2s(0.00%)p1.00(99.93%)d0.00(0.07%)	0.980856745	-0.094485990 Hartree
15	BD(2)C3(C2) 3s(0.00%)p1.00(99.93%)d0.00(0.07%)	1.033165829	-0.103069558 Hartree
16	BD(1)C2(H6) 2s(27.89%)p2.58(72.02%)d0.00(0.09%)	1.218374562	-0.098917669 Hartree
17	BD(1)H6(C2) 6s(100.00%)	0.778187641	0.107918859 Hartree
18	BD(1)C3(H4) 3s(30.04%)p2.33(69.87%)d0.00(0.09%)	1.213019034	-0.093484149 Hartree
19	BD(1)H4(C3) 4s(100.00%)	0.780793735	0.108967869 Hartree
20	BD(1)C3(H5) 3s(29.71%)p2.36(70.20%)d0.00(0.09%)	1.208497243	-0.094824785 Hartree
21	BD(1)H5(C3) 5s(100.00%)	0.789024801	0.103545380 Hartree
22	RY(1)C1 s(0.79%)p99.99(92.54%)d8.40(6.67%)	0.002557482	0.774808856 Hartree
23	RY(2)C1 s(0.00%)p1.00(22.91%)d3.36(77.09%)	0.000535635	1.765329086 Hartree
24	RY(3)C1 s(8.20%)p10.77(88.34%)d0.42(3.45%)	0.000198943	0.667719755 Hartree
25	RY(4)C1 s(58.81%)p0.00(0.16%)d0.70(41.03%)	0.000021790	2.759411743 Hartree
26	RY(5)C1 s(37.98%)p0.05(1.82%)d1.59(60.20%)	0.000003137	1.751189158 Hartree
27	RY(6)C1 s(0.00%)p1.00(73.94%)d0.35(26.06%)	0.000000000	0.944610302 Hartree
28	RY(7)C1 s(70.76%)p0.06(4.20%)d0.35(25.03%)	0.000000002	3.021932389 Hartree
29	RY(8)C1 s(0.00%)p1.00(3.27%)d29.62(96.73%)	0.000000000	1.854213853 Hartree
30	RY(9)C1 s(6.89%)p0.57(3.92%)d12.94(89.19%)	0.000000017	2.103179109 Hartree
31	RY(10)C1 s(16.54%)p0.56(9.22%)d4.49(74.24%)	0.000000528	1.883430188 Hartree
32	RY(1)C2 s(1.37%)p64.54(88.55%)d7.34(10.08%)	0.003869227	1.163925741 Hartree
33	RY(2)C2 s(6.69%)p13.87(92.85%)d0.07(0.46%)	0.002160974	0.686205646 Hartree
34	RY(3)C2 s(0.00%)p1.00(79.32%)d0.26(20.68%)	0.001594721	0.896996371 Hartree
35	RY(4)C2 s(18.87%)p0.08(1.53%)d4.22(79.59%)	0.000247622	2.095557867 Hartree
36	RY(5)C2 s(67.11%)p0.03(2.10%)d0.46(30.79%)	0.000096625	2.864536034 Hartree
37	RY(6)C2 s(16.01%)p0.25(4.05%)d4.99(79.94%)	0.000000002	2.343707566 Hartree
38	RY(7)C2 s(0.00%)p1.00(19.73%)d4.07(80.27%)	0.000000000	1.691205638 Hartree
39	RY(8)C2 s(0.00%)p1.00(1.02%)d96.90(98.98%)	0.000000000	1.793056786 Hartree
40	RY(9)C2 s(34.55%)p0.24(8.33%)d1.65(57.12%)	0.000000934	1.607192155 Hartree
41	RY(10)C2 s(55.42%)p0.05(2.78%)d0.75(41.80%)	0.000000042	2.914501060 Hartree
42	RY(1)C3 s(0.24%)p99.99(92.41%)d30.72(7.35%)	0.003630993	1.103118492 Hartree
43	RY(2)C3 s(12.11%)p7.02(84.97%)d0.24(2.92%)	0.000719531	0.695229182 Hartree
44	RY(3)C3 s(0.00%)p1.00(93.53%)d0.07(6.47%)	0.000141339	0.659703548 Hartree
45	RY(4)C3 s(47.07%)p0.05(2.49%)d1.07(50.44%)	0.000024357	1.794030787 Hartree
46	RY(5)C3 s(17.07%)p0.29(4.97%)d4.57(77.96%)	0.000004017	2.022681851 Hartree
47	RY(6)C3 s(31.07%)p0.11(3.43%)d2.11(65.50%)	0.000000587	2.506250157 Hartree
48	RY(7)C3 s(60.50%)p0.17(10.07%)d0.49(29.43%)	0.000000020	2.470740005 Hartree
49	RY(8)C3 s(0.00%)p1.00(6.18%)d15.17(93.82%)	0.000000000	1.849098689 Hartree
50	RY(9)C3 s(0.00%)p1.00(0.36%)d99.99(99.64%)	0.000000000	1.710077812 Hartree
51	RY(10)C3 s(31.97%)p0.06(1.89%)d2.07(66.14%)	0.000000003	2.638748551 Hartree
52	RY(1)H4 s(100.00%)	0.000657132	0.621361531 Hartree
53	RY(1)H5 s(100.00%)	0.000939041	0.634508532 Hartree
54	RY(1)H6 s(100.00%)	0.001183419	0.611514500 Hartree
55	RY(1)H7 s(100.00%)	0.001003027	0.657747726 Hartree
56	RY(1)H8 s(100.00%)	0.001003027	0.657747726 Hartree
57	RY(1)H9 s(100.00%)	0.001045402	0.665275549 Hartree

Display Range		- / 57
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	21	1.999994546	-10.180485038 Hartree
2	CR(1)C2	22	1.999996473	-10.187156229 Hartree
3	CR(1)C3	23	1.999996554	-10.173056040 Hartree
4	BD(1)C1-C2	24, 25	1.988869966	-0.530771285 Hartree
5	BD(1)C1-H7	26, 27	1.980268277	-0.462663118 Hartree
6	BD(1)C1-H8	28, 29	1.980268277	-0.462663118 Hartree
7	BD(1)C1-H9	30, 31	1.990840809	-0.464130445 Hartree
8	BD(1)C2-C3	32, 33	1.991772515	-0.606136133 Hartree
9	BD(2)C2-C3	34, 35	1.982747390	-0.257763670 Hartree
10	BD(1)C2-H6	36, 37	1.979629021	-0.471938298 Hartree
11	BD(1)C3-H4	38, 39	1.986492547	-0.473528928 Hartree
12	BD(1)C3-H5	40, 41	1.986945557	-0.473178482 Hartree
13	BD*(1)C1-C2		0.011634266	0.439099953 Hartree
14	BD*(1)C1-H7		0.009342650	0.449318373 Hartree
15	BD*(1)C1-H8		0.009342650	0.449318373 Hartree
16	BD*(1)C1-H9		0.006708405	0.457145500 Hartree
17	BD*(1)C2-C3		0.007405449	0.688826724 Hartree
18	BD*(2)C2-C3		0.031275183	0.060208121 Hartree
19	BD*(1)C2-H6		0.016933183	0.480939488 Hartree
20	BD*(1)C3-H4		0.007320222	0.489012648 Hartree
21	BD*(1)C3-H5		0.010576487	0.481899078 Hartree
22	RY(1)C1	42	0.002557482	0.774808856 Hartree
23	RY(2)C1	43	0.000535635	1.765329086 Hartree
24	RY(3)C1	44	0.000198943	0.667719755 Hartree
25	RY(4)C1	45	0.000021790	2.759411743 Hartree
26	RY(5)C1	46	0.000003137	1.751189158 Hartree
27	RY(6)C1	47	0.000000000	0.944610302 Hartree
28	RY(7)C1	48	0.000000002	3.021932389 Hartree
29	RY(8)C1	49	0.000000000	1.854213853 Hartree
30	RY(9)C1	50	0.000000017	2.103179109 Hartree
31	RY(10)C1	51	0.000000528	1.883430188 Hartree
32	RY(1)C2	52	0.003869227	1.163925741 Hartree
33	RY(2)C2	53	0.002160974	0.686205646 Hartree
34	RY(3)C2	54	0.001594721	0.896996371 Hartree
35	RY(4)C2	55	0.000247622	2.095557867 Hartree
36	RY(5)C2	56	0.000096625	2.864536034 Hartree
37	RY(6)C2	57	0.000000002	2.343707566 Hartree
38	RY(7)C2	58	0.000000000	1.691205638 Hartree
39	RY(8)C2	59	0.000000000	1.793056786 Hartree
40	RY(9)C2	60	0.000000934	1.607192155 Hartree
41	RY(10)C2	61	0.000000042	2.914501060 Hartree
42	RY(1)C3	62	0.003630993	1.103118492 Hartree
43	RY(2)C3	63	0.000719531	0.695229182 Hartree
44	RY(3)C3	64	0.000141339	0.659703548 Hartree
45	RY(4)C3	65	0.000024357	1.794030787 Hartree
46	RY(5)C3	66	0.000004017	2.022681851 Hartree
47	RY(6)C3	67	0.000000587	2.506250157 Hartree
48	RY(7)C3	68	0.000000020	2.470740005 Hartree
49	RY(8)C3	69	0.000000000	1.849098689 Hartree
50	RY(9)C3	70	0.000000000	1.710077812 Hartree
51	RY(10)C3	71	0.000000003	2.638748551 Hartree
52	RY(1)H4	72	0.000657132	0.621361531 Hartree
53	RY(1)H5	73	0.000939041	0.634508532 Hartree
54	RY(1)H6	74	0.001183419	0.611514500 Hartree
55	RY(1)H7	75	0.001003027	0.657747726 Hartree
56	RY(1)H8	76	0.001003027	0.657747726 Hartree
57	RY(1)H9	77	0.001045402	0.665275549 Hartree

"WOULD YOU TELL ME PLEASE, WHICH WAY I OUGHT TO WALK FROM HERE?" "THAT DEPENDS A GREAT DEAL ON WHERE YOU WANT TO GO," SAID THE CAT. "I DON'T MUCH CARE WHERE -- ", SAID ALICE. "THEN IT DOESN'T MATTER WHICH WAY YOU WALK," SAID THE CAT. -- LEWIS CARROLL