WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C₃H₅(2)
Symmetry	C2V
Basis	6-31G(d)
UB3LYP Energy	-117.260354138 Hartree
Dipole Moment	0.0768 Debye
Server	batch (114183)
CPU time	23.3 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	54.8569801	1.82983189324
b	10.2869594	0.34313603046
c	8.6625330	0.28895099823

Partial Charges

Atom	Symbol	Charge
1	C	-0.335893
2	C	-0.031943
3	C	-0.335893
4	H	0.145189
5	H	0.142340
6	H	0.128671
7	H	0.142340
8	H	0.145189

Molecular Orbitals

Display Range		- / 110
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1	1	-10.19056 Hartree
2	B2	1	-10.18964 Hartree
3	A1	1	-10.18945 Hartree
4	A1	1	-0.78879 Hartree
5	B2	1	-0.67775 Hartree
6	A1	1	-0.55424 Hartree
7	A1	1	-0.47448 Hartree
8	B2	1	-0.43212 Hartree
9	B2	1	-0.38256 Hartree
10	A1	1	-0.35778 Hartree
11	B1	1	-0.31640 Hartree
12	A2	1	-0.19285 Hartree
13	B1	0	0.05001 Hartree
14	A1	0	0.11021 Hartree
15	A1	0	0.13403 Hartree
16	B2	0	0.15081 Hartree
17	B2	0	0.19562 Hartree
18	A1	0	0.20062 Hartree
19	A1	0	0.30948 Hartree
20	B2	0	0.37435 Hartree
21	B2	0	0.49854 Hartree
22	A1	0	0.51909 Hartree
23	B1	0	0.52518 Hartree
24	A2	0	0.58974 Hartree
25	A1	0	0.62179 Hartree
26	A1	0	0.64614 Hartree
27	B2	0	0.65891 Hartree
28	B1	0	0.66363 Hartree
29	A1	0	0.84643 Hartree
30	B2	0	0.86204 Hartree
31	A1	0	0.88246 Hartree
32	A1	0	0.92128 Hartree
33	B2	0	0.94130 Hartree
34	B2	0	0.99571 Hartree
35	B2	0	1.12001 Hartree
36	A1	0	1.13802 Hartree
37	A1	0	1.32558 Hartree
38	A2	0	1.36435 Hartree
39	B1	0	1.46434 Hartree
40	A2	0	1.66312 Hartree
41	B1	0	1.70967 Hartree
42	A1	0	1.85541 Hartree
43	B2	0	1.91654 Hartree
44	A1	0	1.94938 Hartree
45	B2	0	2.10343 Hartree
46	B1	0	2.19330 Hartree
47	A1	0	2.22091 Hartree
48	B2	0	2.31700 Hartree
49	A2	0	2.44807 Hartree
50	A1	0	2.53587 Hartree
51	B2	0	2.78172 Hartree
52	A1	0	2.90956 Hartree
53	A1	0	4.07177 Hartree
54	B2	0	4.13286 Hartree
55	A1	0	4.37899 Hartree
56	A1	1	-10.19379 Hartree
57	B2	1	-10.18069 Hartree
58	A1	1	-10.18068 Hartree
59	A1	1	-0.77808 Hartree
60	B2	1	-0.65257 Hartree
61	A1	1	-0.54752 Hartree
62	A1	1	-0.46968 Hartree
63	B2	1	-0.42617 Hartree
64	B2	1	-0.37679 Hartree
65	A1	1	-0.35519 Hartree
66	B1	1	-0.28434 Hartree
67	A2	0	-0.06751 Hartree
68	B1	0	0.07764 Hartree
69	A1	0	0.11378 Hartree
70	A1	0	0.13862 Hartree
71	B2	0	0.15994 Hartree
72	B2	0	0.19970 Hartree
73	A1	0	0.20349 Hartree
74	A1	0	0.31222 Hartree
75	B2	0	0.37818 Hartree
76	B2	0	0.50200 Hartree
77	A1	0	0.52194 Hartree
78	B1	0	0.55672 Hartree
79	A1	0	0.62458 Hartree
80	A2	0	0.63519 Hartree
81	A1	0	0.65664 Hartree
82	B1	0	0.66659 Hartree
83	B2	0	0.67325 Hartree
84	A1	0	0.85214 Hartree
85	B2	0	0.86823 Hartree
86	A1	0	0.88059 Hartree
87	A1	0	0.92975 Hartree
88	B2	0	0.94824 Hartree
89	B2	0	1.01318 Hartree
90	B2	0	1.12567 Hartree
91	A1	0	1.14469 Hartree
92	A1	0	1.32751 Hartree
93	A2	0	1.38578 Hartree
94	B1	0	1.47774 Hartree
95	A2	0	1.70748 Hartree
96	B1	0	1.74903 Hartree
97	A1	0	1.87755 Hartree
98	B2	0	1.92110 Hartree
99	A1	0	1.95713 Hartree
100	B2	0	2.14191 Hartree
101	B1	0	2.21233 Hartree
102	A1	0	2.22561 Hartree
103	B2	0	2.33540 Hartree
104	A2	0	2.46420 Hartree
105	A1	0	2.54670 Hartree
106	B2	0	2.78503 Hartree
107	A1	0	2.91195 Hartree
108	A1	0	4.08359 Hartree
109	B2	0	4.15594 Hartree
110	A1	0	4.38408 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.50538
2	C	-0.05481
3	C	-0.50538
4	H	0.11524
5	H	0.11109
6	H	0.11292
7	H	0.11109
8	H	0.11524

Natural Population Analysis

Atom	Symbol	Charge
1	C	0.13323
2	C	-0.26398
3	C	0.13323
4	H	0.09628
5	H	0.09293
6	H	0.11909
7	H	0.09293
8	H	0.09628

Natural Atomic Orbitals

Display Range		- / 55
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	0.999998787	-10.189613766 Hartree
2	C1 Val(2s)	0.551599545	-0.182067795 Hartree
3	C1 Ryd(3s)	0.000202959	1.255754490 Hartree
4	C1 Ryd(4s)	0.000010556	3.789142694 Hartree
5	C1 Val(2p)	0.786497315	-0.167200838 Hartree
6	C1 Ryd(3p)	0.002904060	0.565265082 Hartree
7	C1 Val(2p)	0.565632410	-0.022913212 Hartree
8	C1 Ryd(3p)	0.001278923	0.632843775 Hartree
9	C1 Val(2p)	0.594212899	-0.042995327 Hartree
10	C1 Ryd(3p)	0.001450413	0.847625222 Hartree
11	C1 Ryd(3d)	0.000166310	1.829581638 Hartree
12	C1 Ryd(3d)	0.000051033	1.711248193 Hartree
13	C1 Ryd(3d)	0.000529490	2.246196154 Hartree
14	C1 Ryd(3d)	0.000297340	2.178399756 Hartree
15	C1 Ryd(3d)	0.000551701	2.145281979 Hartree
16	C2 Cor(1s)	0.999998913	-10.190356829 Hartree
17	C2 Val(2s)	0.489409695	-0.104450895 Hartree
18	C2 Ryd(3s)	0.000506827	1.058538961 Hartree
19	C2 Ryd(4s)	0.000032995	4.137956530 Hartree
20	C2 Val(2p)	0.419619243	-0.081067669 Hartree
21	C2 Ryd(3p)	0.000127633	0.622363303 Hartree
22	C2 Val(2p)	0.541338257	-0.002751439 Hartree
23	C2 Ryd(3p)	0.002011277	0.683636280 Hartree
24	C2 Val(2p)	0.596983846	-0.044109712 Hartree
25	C2 Ryd(3p)	0.002363572	1.030641343 Hartree
26	C2 Ryd(3d)	0.000878081	1.954000500 Hartree
27	C2 Ryd(3d)	0.000137607	1.789074697 Hartree
28	C2 Ryd(3d)	0.000362065	2.344217638 Hartree
29	C2 Ryd(3d)	0.000407887	2.357047732 Hartree
30	C2 Ryd(3d)	0.000636071	2.207392047 Hartree
31	C3 Cor(1s)	0.999998787	-10.189613766 Hartree
32	C3 Val(2s)	0.551599545	-0.182067795 Hartree
33	C3 Ryd(3s)	0.000202959	1.255754490 Hartree
34	C3 Ryd(4s)	0.000010556	3.789142694 Hartree
35	C3 Val(2p)	0.786497315	-0.167200838 Hartree
36	C3 Ryd(3p)	0.002904060	0.565265082 Hartree
37	C3 Val(2p)	0.565632410	-0.022913212 Hartree
38	C3 Ryd(3p)	0.001278923	0.632843775 Hartree
39	C3 Val(2p)	0.594212899	-0.042995327 Hartree
40	C3 Ryd(3p)	0.001450413	0.847625222 Hartree
41	C3 Ryd(3d)	0.000166310	1.829581638 Hartree
42	C3 Ryd(3d)	0.000051033	1.711248193 Hartree
43	C3 Ryd(3d)	0.000529490	2.246196154 Hartree
44	C3 Ryd(3d)	0.000297340	2.178399756 Hartree
45	C3 Ryd(3d)	0.000551701	2.145281979 Hartree
46	H4 Val(1s)	0.384513483	0.099217591 Hartree
47	H4 Ryd(2s)	0.000245831	0.619227690 Hartree
48	H5 Val(1s)	0.388468727	0.094240467 Hartree
49	H5 Ryd(2s)	0.000440779	0.630181475 Hartree
50	H6 Val(1s)	0.386516846	0.102300162 Hartree
51	H6 Ryd(2s)	0.000564064	0.607432961 Hartree
52	H7 Val(1s)	0.388468727	0.094240467 Hartree
53	H7 Ryd(2s)	0.000440779	0.630181475 Hartree
54	H8 Val(1s)	0.384513483	0.099217591 Hartree
55	H8 Ryd(2s)	0.000245831	0.619227690 Hartree

Natural Hybrid Orbitals

Display Range		- / 110
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	0.999998787	-10.189613766 Hartree
2	CR(1)C2 s(100.00%)	0.999998913	-10.190356829 Hartree
3	CR(1)C3 s(100.00%)	0.999998787	-10.189613766 Hartree
4	LP(1)C3 s(0.00%)p1.00(99.98%)d0.00(0.02%)	0.788790588	-0.171214221 Hartree
5	BD(1)C1(C2) 1s(0.00%)p1.00(99.97%)d0.00(0.03%)	0.788727664	-0.170523547 Hartree
6	BD(1)C2(C1) 2s(0.00%)p1.00(99.85%)d0.00(0.15%)	0.419376939	-0.080325122 Hartree
7	BD(2)C1(C2) 1s(38.60%)p1.59(61.33%)d0.00(0.06%)	0.491277115	0.004923646 Hartree
8	BD(2)C2(C1) 2s(36.08%)p1.77(63.85%)d0.00(0.07%)	0.509018371	-0.012235531 Hartree
9	BD(1)C1(H7) 1s(30.50%)p2.28(69.43%)d0.00(0.08%)	0.610098052	-0.115768542 Hartree
10	BD(1)H7(C1) 7s(100.00%)	0.388469913	0.096828591 Hartree
11	BD(1)C1(H8) 1s(30.89%)p2.24(69.04%)d0.00(0.08%)	0.612552473	-0.115408408 Hartree
12	BD(1)H8(C1) 8s(100.00%)	0.384516668	0.101398382 Hartree
13	BD(1)C2(C3) 2s(36.08%)p1.77(63.85%)d0.00(0.07%)	0.509018371	-0.012235531 Hartree
14	BD(1)C3(C2) 3s(38.60%)p1.59(61.33%)d0.00(0.06%)	0.491277115	0.004923646 Hartree
15	BD(1)C2(H6) 2s(27.83%)p2.59(72.08%)d0.00(0.09%)	0.612173645	-0.107244773 Hartree
16	BD(1)H6(C2) 6s(100.00%)	0.386516269	0.102637307 Hartree
17	BD(1)C3(H4) 3s(30.89%)p2.24(69.04%)d0.00(0.08%)	0.612552473	-0.115408408 Hartree
18	BD(1)H4(C3) 4s(100.00%)	0.384516668	0.101398382 Hartree
19	BD(1)C3(H5) 3s(30.50%)p2.28(69.43%)d0.00(0.08%)	0.610098052	-0.115768542 Hartree
20	BD(1)H5(C3) 5s(100.00%)	0.388469913	0.096828591 Hartree
21	RY(1)C1 s(0.81%)p99.99(91.92%)d9.00(7.27%)	0.001699149	1.093526032 Hartree
22	RY(2)C1 s(0.00%)p1.00(90.54%)d0.10(9.46%)	0.000891054	0.668980029 Hartree
23	RY(3)C1 s(4.06%)p21.99(89.27%)d1.64(6.67%)	0.000123539	0.730785831 Hartree
24	RY(4)C1 s(59.91%)p0.02(1.09%)d0.65(39.00%)	0.000015575	1.832849699 Hartree
25	RY(5)C1 s(43.64%)p0.19(8.28%)d1.10(48.08%)	0.000000015	2.782109363 Hartree
26	RY(6)C1 s(0.00%)p1.00(9.02%)d10.08(90.98%)	0.000000000	1.735716521 Hartree
27	RY(7)C1 s(0.00%)p1.00(0.46%)d99.99(99.54%)	0.000000000	1.704721071 Hartree
28	RY(8)C1 s(10.92%)p0.42(4.57%)d7.74(84.51%)	0.000000000	2.125790286 Hartree
29	RY(9)C1 s(36.00%)p0.05(1.95%)d1.72(62.06%)	0.000000039	2.845537557 Hartree
30	RY(10)C1 s(44.67%)p0.07(3.13%)d1.17(52.19%)	0.000000280	1.662922272 Hartree
31	RY(1)C2 s(0.62%)p99.99(92.37%)d11.32(7.01%)	0.002490997	1.168759051 Hartree
32	RY(2)C2 s(0.00%)p1.00(0.12%)d99.99(99.88%)	0.001385625	1.951533325 Hartree
33	RY(3)C2 s(0.00%)p1.00(98.80%)d0.01(1.20%)	0.001212925	0.712059827 Hartree
34	RY(4)C2 s(0.00%)p1.00(1.26%)d78.43(98.74%)	0.000073744	2.304949703 Hartree
35	RY(5)C2 s(71.29%)p0.03(2.48%)d0.37(26.23%)	0.000064076	3.214044232 Hartree
36	RY(6)C2 s(90.30%)p0.01(0.50%)d0.10(9.20%)	0.000000275	1.598712848 Hartree
37	RY(7)C2 s(0.00%)p1.00(0.03%)d99.99(99.97%)	0.000000000	1.788158143 Hartree
38	RY(8)C2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.625004486 Hartree
39	RY(9)C2 s(18.84%)p0.25(4.67%)d4.06(76.50%)	0.000000000	2.492252936 Hartree
40	RY(10)C2 s(18.96%)p0.01(0.14%)d4.27(80.89%)	0.000000088	2.309055722 Hartree
41	RY(1)C3 s(0.81%)p99.99(91.92%)d9.00(7.27%)	0.001699149	1.093526032 Hartree
42	RY(2)C3 s(0.00%)p1.00(90.54%)d0.10(9.46%)	0.000828130	0.669670703 Hartree
43	RY(3)C3 s(4.06%)p21.99(89.27%)d1.64(6.67%)	0.000123539	0.730785831 Hartree
44	RY(4)C3 s(59.91%)p0.02(1.09%)d0.65(39.00%)	0.000015575	1.832849699 Hartree
45	RY(5)C3 s(44.67%)p0.07(3.13%)d1.17(52.19%)	0.000000280	1.662922267 Hartree
46	RY(6)C3 s(0.00%)p1.00(9.02%)d10.08(90.98%)	0.000000000	1.735716522 Hartree
47	RY(7)C3 s(0.00%)p1.00(0.46%)d99.99(99.54%)	0.000000000	1.704721071 Hartree
48	RY(8)C3 s(43.64%)p0.19(8.28%)d1.10(48.08%)	0.000000015	2.782109231 Hartree
49	RY(9)C3 s(36.00%)p0.05(1.95%)d1.72(62.06%)	0.000000039	2.845537500 Hartree
50	RY(10)C3 s(10.92%)p0.42(4.57%)d7.74(84.51%)	0.000000000	2.125790481 Hartree
51	RY(1)H4 s(100.00%)	0.000242646	0.617046898 Hartree
52	RY(1)H5 s(100.00%)	0.000439592	0.627593351 Hartree
53	RY(1)H6 s(100.00%)	0.000564641	0.607095815 Hartree
54	RY(1)H7 s(100.00%)	0.000439592	0.627593351 Hartree
55	RY(1)H8 s(100.00%)	0.000242646	0.617046898 Hartree
56	CR(1)C1 s(100.00%)	0.999998608	-10.180668834 Hartree
57	CR(1)C2 s(100.00%)	0.999998945	-10.193760666 Hartree
58	CR(1)C3 s(100.00%)	0.999998608	-10.180668834 Hartree
59	LP(1)C3 s(0.00%)p1.00(99.98%)d0.00(0.02%)	0.473328422	0.036137942 Hartree
60	BD(1)C1(C2) 1s(0.00%)p1.00(99.97%)d0.00(0.03%)	0.526545280	-0.023689694 Hartree
61	BD(1)C2(C1) 2s(0.00%)p1.00(99.85%)d0.00(0.15%)	0.205430746	-0.050445068 Hartree
62	BD(2)C1(C2) 1s(38.60%)p1.59(61.33%)d0.00(0.06%)	0.589138507	-0.119073810 Hartree
63	BD(2)C2(C1) 2s(36.08%)p1.77(63.85%)d0.00(0.07%)	0.592084976	-0.087846402 Hartree
64	BD(1)C1(H7) 1s(30.50%)p2.28(69.43%)d0.00(0.08%)	0.406615386	0.088504944 Hartree
65	BD(1)H7(C1) 7s(100.00%)	0.594062170	-0.086669504 Hartree
66	BD(1)C1(H8) 1s(30.89%)p2.24(69.04%)d0.00(0.08%)	0.403443883	0.092428386 Hartree
67	BD(1)H8(C1) 8s(100.00%)	0.526545280	-0.023689694 Hartree
68	BD(1)C2(C3) 2s(36.08%)p1.77(63.85%)d0.00(0.07%)	0.473328422	0.036137942 Hartree
69	BD(1)C3(C2) 3s(38.60%)p1.59(61.33%)d0.00(0.06%)	0.618108997	-0.115437581 Hartree
70	BD(1)C2(H6) 2s(27.83%)p2.59(72.08%)d0.00(0.09%)	0.380366289	0.105282651 Hartree
71	BD(1)H6(C2) 6s(100.00%)	0.594062170	-0.086669504 Hartree
72	BD(1)C3(H4) 3s(30.89%)p2.24(69.04%)d0.00(0.08%)	0.403443883	0.092428386 Hartree
73	BD(1)H4(C3) 4s(100.00%)	0.592084976	-0.087846402 Hartree
74	BD(1)C3(H5) 3s(30.50%)p2.28(69.43%)d0.00(0.08%)	0.406615386	0.088504944 Hartree
75	BD(1)H5(C3) 5s(100.00%)	0.205430746	-0.050445068 Hartree
76	RY(1)C1 s(0.81%)p99.99(91.92%)d9.00(7.27%)	0.001696379	1.100543503 Hartree
77	RY(2)C1 s(0.00%)p1.00(90.54%)d0.10(9.46%)	0.000149396	0.717026016 Hartree
78	RY(3)C1 s(4.06%)p21.99(89.27%)d1.64(6.67%)	0.000013404	1.944539072 Hartree
79	RY(4)C1 s(59.91%)p0.02(1.09%)d0.65(39.00%)	0.000000000	3.301096243 Hartree
80	RY(5)C1 s(43.64%)p0.19(8.28%)d1.10(48.08%)	0.000000000	0.605837215 Hartree
81	RY(6)C1 s(0.00%)p1.00(9.02%)d10.08(90.98%)	0.000000000	1.870240464 Hartree
82	RY(7)C1 s(0.00%)p1.00(0.46%)d99.99(99.54%)	0.000000000	1.755003563 Hartree
83	RY(8)C1 s(10.92%)p0.42(4.57%)d7.74(84.51%)	0.000000691	1.683728642 Hartree
84	RY(9)C1 s(36.00%)p0.05(1.95%)d1.72(62.06%)	0.000000243	2.475428995 Hartree
85	RY(10)C1 s(44.67%)p0.07(3.13%)d1.17(52.19%)	0.000000015	1.978613125 Hartree
86	RY(1)C2 s(0.62%)p99.99(92.37%)d11.32(7.01%)	0.002347065	1.183033514 Hartree
87	RY(2)C2 s(0.00%)p1.00(0.12%)d99.99(99.88%)	0.001162288	0.722930435 Hartree
88	RY(3)C2 s(0.00%)p1.00(98.80%)d0.01(1.20%)	0.000070363	2.291826915 Hartree
89	RY(4)C2 s(0.00%)p1.00(1.26%)d78.43(98.74%)	0.000061014	3.046813247 Hartree
90	RY(5)C2 s(71.29%)p0.03(2.48%)d0.37(26.23%)	0.000000000	0.618252232 Hartree
91	RY(6)C2 s(90.30%)p0.01(0.50%)d0.10(9.20%)	0.000000000	1.945364471 Hartree
92	RY(7)C2 s(0.00%)p1.00(0.03%)d99.99(99.97%)	0.000000000	1.775056407 Hartree
93	RY(8)C2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000317	1.586600700 Hartree
94	RY(9)C2 s(18.84%)p0.25(4.67%)d4.06(76.50%)	0.000000025	2.352208096 Hartree
95	RY(10)C2 s(18.96%)p0.01(0.14%)d4.27(80.89%)	0.000000000	2.580572090 Hartree
96	RY(1)C3 s(0.81%)p99.99(91.92%)d9.00(7.27%)	0.001696379	1.100543503 Hartree
97	RY(2)C3 s(0.00%)p1.00(90.54%)d0.10(9.46%)	0.000149396	0.717026016 Hartree
98	RY(3)C3 s(4.06%)p21.99(89.27%)d1.64(6.67%)	0.000013404	1.944539074 Hartree
99	RY(4)C3 s(59.91%)p0.02(1.09%)d0.65(39.00%)	0.000000691	1.683728640 Hartree
100	RY(5)C3 s(44.67%)p0.07(3.13%)d1.17(52.19%)	0.000000000	0.605875646 Hartree
101	RY(6)C3 s(0.00%)p1.00(9.02%)d10.08(90.98%)	0.000000000	1.870202034 Hartree
102	RY(7)C3 s(0.00%)p1.00(0.46%)d99.99(99.54%)	0.000000000	1.755003563 Hartree
103	RY(8)C3 s(43.64%)p0.19(8.28%)d1.10(48.08%)	0.000000015	1.978613154 Hartree
104	RY(9)C3 s(36.00%)p0.05(1.95%)d1.72(62.06%)	0.000000243	2.475429006 Hartree
105	RY(10)C3 s(10.92%)p0.42(4.57%)d7.74(84.51%)	0.000000000	3.301096202 Hartree
106	RY(1)H4 s(100.00%)	0.000276574	0.618390115 Hartree
107	RY(1)H5 s(100.00%)	0.000453027	0.628702737 Hartree
108	RY(1)H6 s(100.00%)	0.000547784	0.606557580 Hartree
109	RY(1)H7 s(100.00%)	0.000453027	0.628702737 Hartree
110	RY(1)H8 s(100.00%)	0.000276574	0.618390115 Hartree

Natural Bond Orbitals

Display Range		- / 110
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1768	0.999998787	-10.189613766 Hartree
2	CR(1)C2	1769	0.999998913	-10.190356829 Hartree
3	CR(1)C3	1770	0.999998787	-10.189613766 Hartree
4	LP(1)C3	1771	0.788790588	-0.171214221 Hartree
5	BD(1)C1-C2	1772, 1773	0.999171870	-0.270273756 Hartree
6	BD(2)C1-C2	1774, 1775	0.995479674	-0.596341513 Hartree
7	BD(1)C1-H7	1776, 1777	0.994712784	-0.488975379 Hartree
8	BD(1)C1-H8	1778, 1779	0.995004728	-0.490702096 Hartree
9	BD(1)C2-C3	1780, 1781	0.995479674	-0.596341513 Hartree
10	BD(1)C2-H6	1782, 1783	0.989715123	-0.475340663 Hartree
11	BD(1)C3-H4	1784, 1785	0.995004728	-0.490702096 Hartree
12	BD(1)C3-H5	1786, 1787	0.994712784	-0.488975379 Hartree
13	BD*(1)C1-C2		0.208932733	0.019425087 Hartree
14	BD*(2)C1-C2		0.004815811	0.589029628 Hartree
15	BD*(1)C1-H7		0.003855181	0.470035428 Hartree
16	BD*(1)C1-H8		0.002064413	0.476692070 Hartree
17	BD*(1)C2-C3		0.004815811	0.589029628 Hartree
18	BD*(1)C2-H6		0.008974791	0.470733197 Hartree
19	BD*(1)C3-H4		0.002064413	0.476692070 Hartree
20	BD*(1)C3-H5		0.003855181	0.470035428 Hartree
21	RY(1)C1	1788	0.001699149	1.093526032 Hartree
22	RY(2)C1	1789	0.000891054	0.668980029 Hartree
23	RY(3)C1	1790	0.000123539	0.730785831 Hartree
24	RY(4)C1	1791	0.000015575	1.832849699 Hartree
25	RY(5)C1	1792	0.000000015	2.782109363 Hartree
26	RY(6)C1	1793	0.000000000	1.735716521 Hartree
27	RY(7)C1	1794	0.000000000	1.704721071 Hartree
28	RY(8)C1	1795	0.000000000	2.125790286 Hartree
29	RY(9)C1	1796	0.000000039	2.845537557 Hartree
30	RY(10)C1	1797	0.000000280	1.662922272 Hartree
31	RY(1)C2	1798	0.002490997	1.168759051 Hartree
32	RY(2)C2	1799	0.001385625	1.951533325 Hartree
33	RY(3)C2	1800	0.001212925	0.712059827 Hartree
34	RY(4)C2	1801	0.000073744	2.304949703 Hartree
35	RY(5)C2	1802	0.000064076	3.214044232 Hartree
36	RY(6)C2	1803	0.000000275	1.598712848 Hartree
37	RY(7)C2	1804	0.000000000	1.788158143 Hartree
38	RY(8)C2	1805	0.000000000	0.625004486 Hartree
39	RY(9)C2	1806	0.000000000	2.492252936 Hartree
40	RY(10)C2	1807	0.000000088	2.309055722 Hartree
41	RY(1)C3	1808	0.001699149	1.093526032 Hartree
42	RY(2)C3	1809	0.000828130	0.669670703 Hartree
43	RY(3)C3	1810	0.000123539	0.730785831 Hartree
44	RY(4)C3	1811	0.000015575	1.832849699 Hartree
45	RY(5)C3	1812	0.000000280	1.662922267 Hartree
46	RY(6)C3	1813	0.000000000	1.735716522 Hartree
47	RY(7)C3	1814	0.000000000	1.704721071 Hartree
48	RY(8)C3	1815	0.000000015	2.782109231 Hartree
49	RY(9)C3	1816	0.000000039	2.845537500 Hartree
50	RY(10)C3	1817	0.000000000	2.125790481 Hartree
51	RY(1)H4	1818	0.000242646	0.617046898 Hartree
52	RY(1)H5	1819	0.000439592	0.627593351 Hartree
53	RY(1)H6	1820	0.000564641	0.607095815 Hartree
54	RY(1)H7	1821	0.000439592	0.627593351 Hartree
55	RY(1)H8	1822	0.000242646	0.617046898 Hartree
56	CR(1)C1	1823	0.999998608	-10.180668834 Hartree
57	CR(1)C2	1824	0.999998945	-10.193760666 Hartree
58	CR(1)C3	1825	0.999998608	-10.180668834 Hartree
59	LP(1)C3	1826	0.995124341	-0.587074408 Hartree
60	BD(1)C1-C2	1827, 1828	0.794569254	-0.223868992 Hartree
61	BD(2)C1-C2	1829, 1830	0.994773892	-0.477584706 Hartree
62	BD(1)C1-H7	1831, 1832	0.995189817	-0.478908741 Hartree
63	BD(1)C1-H8	1833, 1834	0.995124341	-0.587074408 Hartree
64	BD(1)C2-C3	1835, 1836	0.989650621	-0.478217064 Hartree
65	BD(1)C2-H6	1837, 1838	0.995189817	-0.478908741 Hartree
66	BD(1)C3-H4	1839, 1840	0.994773892	-0.477584706 Hartree
67	BD(1)C3-H5	1841, 1842	0.205430746	-0.050445068 Hartree
68	BD*(1)C1-C2		0.004749361	0.599522656 Hartree
69	BD*(2)C1-C2		0.000000000	0.054350113 Hartree
70	BD*(1)C1-H7		0.003926470	0.478243247 Hartree
71	BD*(1)C1-H8		0.002316236	0.484667623 Hartree
72	BD*(1)C2-C3		0.004749361	0.599522656 Hartree
73	BD*(1)C2-H6		0.008824665	0.468062135 Hartree
74	BD*(1)C3-H4		0.002316236	0.484667623 Hartree
75	BD*(1)C3-H5		0.003926470	0.478243247 Hartree
76	RY(1)C1	1843	0.001696379	1.100543503 Hartree
77	RY(2)C1	1844	0.000149396	0.717026016 Hartree
78	RY(3)C1	1845	0.000013404	1.944539072 Hartree
79	RY(4)C1	1846	0.000000000	3.301096243 Hartree
80	RY(5)C1	1847	0.000000000	0.605837215 Hartree
81	RY(6)C1	1848	0.000000000	1.870240464 Hartree
82	RY(7)C1	1849	0.000000000	1.755003563 Hartree
83	RY(8)C1	1850	0.000000691	1.683728642 Hartree
84	RY(9)C1	1851	0.000000243	2.475428995 Hartree
85	RY(10)C1	1852	0.000000015	1.978613125 Hartree
86	RY(1)C2	1853	0.002347065	1.183033514 Hartree
87	RY(2)C2	1854	0.001162288	0.722930435 Hartree
88	RY(3)C2	1855	0.000070363	2.291826915 Hartree
89	RY(4)C2	1856	0.000061014	3.046813247 Hartree
90	RY(5)C2	1857	0.000000000	0.618252232 Hartree
91	RY(6)C2	1858	0.000000000	1.945364471 Hartree
92	RY(7)C2	1859	0.000000000	1.775056407 Hartree
93	RY(8)C2	1860	0.000000317	1.586600700 Hartree
94	RY(9)C2	1861	0.000000025	2.352208096 Hartree
95	RY(10)C2	1862	0.000000000	2.580572090 Hartree
96	RY(1)C3	1863	0.001696379	1.100543503 Hartree
97	RY(2)C3	1864	0.000149396	0.717026016 Hartree
98	RY(3)C3	1865	0.000013404	1.944539074 Hartree
99	RY(4)C3	1866	0.000000691	1.683728640 Hartree
100	RY(5)C3	1867	0.000000000	0.605875646 Hartree
101	RY(6)C3	1868	0.000000000	1.870202034 Hartree
102	RY(7)C3	1869	0.000000000	1.755003563 Hartree
103	RY(8)C3	1870	0.000000015	1.978613154 Hartree
104	RY(9)C3	1871	0.000000243	2.475429006 Hartree
105	RY(10)C3	1872	0.000000000	3.301096202 Hartree
106	RY(1)H4	1873	0.000276574	0.618390115 Hartree
107	RY(1)H5	1874	0.000453027	0.628702737 Hartree
108	RY(1)H6	1875	0.000547784	0.606557580 Hartree
109	RY(1)H7	1876	0.000453027	0.628702737 Hartree
110	RY(1)H8	1877	0.000276574	0.618390115 Hartree

Quote

LOVE IS BLIND, THAT'S WHY ALL THE WORLD LOVES A LOUVER.

WebMO Job Summary

112113: C3H5 allyl radical C2v, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

Overview

Rotational Constants

Partial Charges

Molecular Orbitals

Natural Population Analysis

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

Quote