WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C3H5(1+)
Symmetry	C2V
Basis	6-31G(d)
RB3LYP Energy	-116.972218654 Hartree
Dipole Moment	0.5970 Debye
Server	batch (55451)
CPU time	16.9 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	50.0309278	1.66885211635
b	10.9070375	0.36381960950
c	8.9548314	0.29870102336

Atom	Symbol	Charge
1	C	-0.165900
2	C	-0.052649
3	C	-0.165900
4	H	0.287615
5	H	0.272549
6	H	0.264122
7	H	0.272549
8	H	0.287615

Display Range		- / 55
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1	2	-10.50572 Hartree
2	B2	2	-10.50571 Hartree
3	A1	2	-10.46072 Hartree
4	A1	2	-1.07294 Hartree
5	B2	2	-0.94426 Hartree
6	A1	2	-0.82021 Hartree
7	A1	2	-0.74646 Hartree
8	B2	2	-0.70728 Hartree
9	B2	2	-0.64687 Hartree
10	A1	2	-0.62820 Hartree
11	B1	2	-0.57372 Hartree
12	A2	0	-0.38202 Hartree
13	B1	0	-0.20617 Hartree
14	A1	0	-0.10721 Hartree
15	A1	0	-0.09862 Hartree
16	B2	0	-0.06968 Hartree
17	B2	0	-0.02845 Hartree
18	A1	0	-0.02230 Hartree
19	A1	0	0.07065 Hartree
20	B2	0	0.12782 Hartree
21	B2	0	0.24786 Hartree
22	B1	0	0.27965 Hartree
23	A1	0	0.28032 Hartree
24	A2	0	0.35212 Hartree
25	A1	0	0.35625 Hartree
26	A1	0	0.39288 Hartree
27	B2	0	0.40724 Hartree
28	B1	0	0.40892 Hartree
29	A1	0	0.59334 Hartree
30	B2	0	0.60441 Hartree
31	A1	0	0.64836 Hartree
32	A1	0	0.67496 Hartree
33	B2	0	0.68603 Hartree
34	B2	0	0.74505 Hartree
35	A1	0	0.88737 Hartree
36	B2	0	0.89074 Hartree
37	A1	0	1.03639 Hartree
38	A2	0	1.09031 Hartree
39	B1	0	1.17420 Hartree
40	A2	0	1.39218 Hartree
41	B1	0	1.42498 Hartree
42	A1	0	1.59198 Hartree
43	A1	0	1.66061 Hartree
44	B2	0	1.66118 Hartree
45	B2	0	1.85116 Hartree
46	A1	0	1.93672 Hartree
47	B1	0	1.95112 Hartree
48	B2	0	2.02716 Hartree
49	A2	0	2.14381 Hartree
50	A1	0	2.27191 Hartree
51	B2	0	2.50644 Hartree
52	A1	0	2.61325 Hartree
53	A1	0	3.79403 Hartree
54	B2	0	3.84090 Hartree
55	A1	0	4.09413 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.00323
2	C	-0.36374
3	C	-0.00323
4	H	0.27575
5	H	0.25745
6	H	0.30382
7	H	0.25745
8	H	0.27575

Display Range		- / 55
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999997829	-10.505697447 Hartree
2	C1 Val(2s)	1.142109980	-0.468672033 Hartree
3	C1 Ryd(3s)	0.000609975	0.865839565 Hartree
4	C1 Ryd(4s)	0.000022634	3.654970900 Hartree
5	C1 Val(2p)	0.501509551	-0.373064221 Hartree
6	C1 Ryd(3p)	0.000166241	0.322463114 Hartree
7	C1 Val(2p)	1.144398120	-0.295167316 Hartree
8	C1 Ryd(3p)	0.002853569	0.416845074 Hartree
9	C1 Val(2p)	1.203634640	-0.315668056 Hartree
10	C1 Ryd(3p)	0.003547992	0.580118804 Hartree
11	C1 Ryd(3d)	0.000603411	1.537121428 Hartree
12	C1 Ryd(3d)	0.000109867	1.444004411 Hartree
13	C1 Ryd(3d)	0.001246765	1.957555190 Hartree
14	C1 Ryd(3d)	0.001006390	1.891574163 Hartree
15	C1 Ryd(3d)	0.001415938	1.872749404 Hartree
16	C2 Cor(1s)	1.999997692	-10.460710916 Hartree
17	C2 Val(2s)	1.034984858	-0.404871575 Hartree
18	C2 Ryd(3s)	0.001121957	0.726639287 Hartree
19	C2 Ryd(4s)	0.000080057	3.927849245 Hartree
20	C2 Val(2p)	0.993899709	-0.369062430 Hartree
21	C2 Ryd(3p)	0.000565982	0.369150405 Hartree
22	C2 Val(2p)	1.067654445	-0.283207687 Hartree
23	C2 Ryd(3p)	0.004453698	0.426872078 Hartree
24	C2 Val(2p)	1.252856887	-0.322713863 Hartree
25	C2 Ryd(3p)	0.004433509	0.783600559 Hartree
26	C2 Ryd(3d)	0.000000000	1.665982807 Hartree
27	C2 Ryd(3d)	0.000756169	1.528253219 Hartree
28	C2 Ryd(3d)	0.001100082	2.107330774 Hartree
29	C2 Ryd(3d)	0.000723314	2.045739702 Hartree
30	C2 Ryd(3d)	0.001107844	1.946717566 Hartree
31	C3 Cor(1s)	1.999997829	-10.505697447 Hartree
32	C3 Val(2s)	1.142109980	-0.468672033 Hartree
33	C3 Ryd(3s)	0.000609975	0.865839565 Hartree
34	C3 Ryd(4s)	0.000022634	3.654970899 Hartree
35	C3 Val(2p)	0.501509551	-0.373064221 Hartree
36	C3 Ryd(3p)	0.000166241	0.322463114 Hartree
37	C3 Val(2p)	1.144398120	-0.295167316 Hartree
38	C3 Ryd(3p)	0.002853569	0.416845074 Hartree
39	C3 Val(2p)	1.203634640	-0.315668056 Hartree
40	C3 Ryd(3p)	0.003547992	0.580118804 Hartree
41	C3 Ryd(3d)	0.000603411	1.537121428 Hartree
42	C3 Ryd(3d)	0.000109867	1.444004411 Hartree
43	C3 Ryd(3d)	0.001246765	1.957555190 Hartree
44	C3 Ryd(3d)	0.001006390	1.891574163 Hartree
45	C3 Ryd(3d)	0.001415938	1.872749404 Hartree
46	H4 Val(1s)	0.723967665	-0.122855326 Hartree
47	H4 Ryd(2s)	0.000286764	0.386507494 Hartree
48	H5 Val(1s)	0.741905397	-0.142060897 Hartree
49	H5 Ryd(2s)	0.000647713	0.399620969 Hartree
50	H6 Val(1s)	0.695670237	-0.090175241 Hartree
51	H6 Ryd(2s)	0.000512676	0.380088516 Hartree
52	H7 Val(1s)	0.741905397	-0.142060897 Hartree
53	H7 Ryd(2s)	0.000647713	0.399620969 Hartree
54	H8 Val(1s)	0.723967665	-0.122855326 Hartree
55	H8 Ryd(2s)	0.000286764	0.386507494 Hartree

Display Range		- / 55
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999997829	-10.505697447 Hartree
2	CR(1)C2 s(100.00%)	1.999997692	-10.460710916 Hartree
3	CR(1)C3 s(100.00%)	1.999997829	-10.505697447 Hartree
4	BD(1)C1(C2) 1s(37.55%)p1.66(62.36%)d0.00(0.09%)	0.972225985	-0.270242160 Hartree
5	BD(1)C2(C1) 2s(34.11%)p1.93(65.82%)d0.00(0.08%)	1.028992397	-0.300386389 Hartree
6	BD(1)C1(H7) 1s(31.14%)p2.21(68.76%)d0.00(0.10%)	1.254185215	-0.393957597 Hartree
7	BD(1)H7(C1) 7s(100.00%)	0.741903163	-0.141101093 Hartree
8	BD(1)C1(H8) 1s(31.27%)p2.19(68.63%)d0.00(0.10%)	1.269938244	-0.392450426 Hartree
9	BD(1)H8(C1) 8s(100.00%)	0.723967092	-0.122358117 Hartree
10	BD(1)C2(C3) 2s(34.11%)p1.93(65.82%)d0.00(0.08%)	1.028992397	-0.300386389 Hartree
11	BD(1)C3(C2) 3s(37.55%)p1.66(62.36%)d0.00(0.09%)	0.972225985	-0.270242160 Hartree
12	BD(2)C2(C3) 2s(0.00%)p1.00(99.92%)d0.00(0.08%)	0.995221860	-0.370956638 Hartree
13	BD(2)C3(C2) 3s(0.00%)p1.00(99.86%)d0.00(0.14%)	0.502389070	-0.372498544 Hartree
14	BD(1)C2(H6) 2s(31.80%)p2.14(68.14%)d0.00(0.06%)	1.303288473	-0.389583052 Hartree
15	BD(1)H6(C2) 6s(100.00%)	0.695667162	-0.089030023 Hartree
16	BD(1)C3(H4) 3s(31.27%)p2.19(68.63%)d0.00(0.10%)	1.269938244	-0.392450426 Hartree
17	BD(1)H4(C3) 4s(100.00%)	0.723967092	-0.122358117 Hartree
18	BD(1)C3(H5) 3s(31.14%)p2.21(68.76%)d0.00(0.10%)	1.254185215	-0.393957597 Hartree
19	BD(1)H5(C3) 5s(100.00%)	0.741903163	-0.141101093 Hartree
20	RY(1)C1 s(2.06%)p43.99(90.50%)d3.62(7.44%)	0.502389070	-0.372498544 Hartree
21	RY(2)C1 s(2.05%)p43.05(88.32%)d4.69(9.63%)	0.004209974	0.844275549 Hartree
22	RY(3)C1 s(56.45%)p0.07(3.84%)d0.70(39.71%)	0.000247506	0.511863299 Hartree
23	RY(4)C1 s(35.30%)p0.03(1.07%)d1.80(63.63%)	0.000035013	1.502790352 Hartree
24	RY(5)C1 s(81.80%)p0.04(2.93%)d0.19(15.27%)	0.000003879	1.601448561 Hartree
25	RY(6)C1 s(0.00%)p1.00(0.12%)d99.99(99.88%)	0.000000000	3.266225553 Hartree
26	RY(7)C1 s(0.00%)p1.00(0.02%)d99.99(99.98%)	0.000000000	1.534605617 Hartree
27	RY(8)C1 s(21.33%)p0.61(12.99%)d3.08(65.68%)	0.000000000	1.443388520 Hartree
28	RY(9)C1 s(1.06%)p0.57(0.60%)d93.03(98.34%)	0.000000059	1.563639398 Hartree
29	RY(10)C1 s(0.00%)p1.00(100.00%)	0.000000127	1.926553164 Hartree
30	RY(1)C2 s(1.58%)p56.11(88.81%)d6.07(9.61%)	0.000000000	0.325029139 Hartree
31	RY(2)C2 s(0.00%)p1.00(98.41%)d0.02(1.59%)	0.004531847	0.956246905 Hartree
32	RY(3)C2 s(0.00%)p1.00(1.68%)d58.69(98.32%)	0.002435657	0.464078953 Hartree
33	RY(4)C2 s(73.12%)p0.04(2.84%)d0.33(24.04%)	0.000161564	2.057073816 Hartree
34	RY(5)C2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000113795	3.340536655 Hartree
35	RY(6)C2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	0.372243181 Hartree
36	RY(7)C2 s(0.00%)p1.00(0.08%)d99.99(99.92%)	0.000000000	1.665982807 Hartree
37	RY(8)C2 s(79.74%)p0.03(2.24%)d0.23(18.02%)	0.000000000	1.527054652 Hartree
38	RY(9)C2 s(30.04%)p0.01(0.16%)d2.32(69.79%)	0.000000432	0.951103157 Hartree
39	RY(10)C2 s(15.50%)p0.39(6.09%)d5.06(78.41%)	0.000000090	2.034225338 Hartree
40	RY(1)C3 s(2.06%)p43.99(90.50%)d3.62(7.44%)	0.000000000	2.141047093 Hartree
41	RY(2)C3 s(2.05%)p43.05(88.32%)d4.69(9.63%)	0.004209974	0.844275549 Hartree
42	RY(3)C3 s(56.45%)p0.07(3.84%)d0.70(39.71%)	0.000247506	0.511863299 Hartree
43	RY(4)C3 s(35.30%)p0.03(1.07%)d1.80(63.63%)	0.000035013	1.502790352 Hartree
44	RY(5)C3 s(21.33%)p0.61(12.99%)d3.08(65.68%)	0.000003879	1.601448559 Hartree
45	RY(6)C3 s(81.80%)p0.04(2.93%)d0.19(15.27%)	0.000000059	1.563639580 Hartree
46	RY(7)C3 s(0.00%)p1.00(0.12%)d99.99(99.88%)	0.000000000	3.266225422 Hartree
47	RY(8)C3 s(0.00%)p1.00(0.02%)d99.99(99.98%)	0.000000000	1.534654954 Hartree
48	RY(9)C3 s(1.06%)p0.57(0.60%)d93.03(98.34%)	0.000000000	1.443388520 Hartree
49	RY(10)C3 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000127	1.926553115 Hartree
50	RY(1)H4 s(100.00%)	0.000000000	0.324979802 Hartree
51	RY(1)H5 s(100.00%)	0.000287337	0.386010285 Hartree
52	RY(1)H6 s(100.00%)	0.000649948	0.398661165 Hartree
53	RY(1)H7 s(100.00%)	0.000515751	0.378943298 Hartree
54	RY(1)H8 s(100.00%)	0.000649948	0.398661165 Hartree
55		0.000287337	0.386010285 Hartree

Display Range		- / 55
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	428	1.999997829	-10.505697447 Hartree
2	CR(1)C2	429	1.999997692	-10.460710916 Hartree
3	CR(1)C3	430	1.999997829	-10.505697447 Hartree
4	BD(1)C1-C2	431, 432	1.992426306	-0.881287760 Hartree
5	BD(1)C1-H7	433, 434	1.989973380	-0.760736187 Hartree
6	BD(1)C1-H8	435, 436	1.989828021	-0.755289446 Hartree
7	BD(1)C2-C3	437, 438	1.992426306	-0.881287760 Hartree
8	BD(2)C2-C3	439, 440	1.497610930	-0.506216820 Hartree
9	BD(1)C2-H6	441, 442	1.981932404	-0.733709043 Hartree
10	BD(1)C3-H4	443, 444	1.989828021	-0.755289446 Hartree
11	BD(1)C3-H5	445, 446	1.989973380	-0.760736187 Hartree
12	LV(1)C1	445, 446	0.502389070	-0.372498544 Hartree
13	BD*(1)C1-C2		0.008792076	0.310659212 Hartree
14	BD*(1)C1-H7		0.006114997	0.225677498 Hartree
15	BD*(1)C1-H8		0.004077315	0.240480902 Hartree
16	BD*(1)C2-C3		0.008792076	0.310659212 Hartree
17	BD*(2)C2-C3		0.000000000	-0.237238363 Hartree
18	BD*(1)C2-H6		0.017023231	0.255095968 Hartree
19	BD*(1)C3-H4		0.004077315	0.240480902 Hartree
20	BD*(1)C3-H5		0.006114997	0.225677498 Hartree
21	RY(1)C1	447	0.004209974	0.844275549 Hartree
22	RY(2)C1	448	0.000247506	0.511863299 Hartree
23	RY(3)C1	449	0.000035013	1.502790352 Hartree
24	RY(4)C1	450	0.000003879	1.601448561 Hartree
25	RY(5)C1	451	0.000000000	3.266225553 Hartree
26	RY(6)C1	452	0.000000000	1.534605617 Hartree
27	RY(7)C1	453	0.000000000	1.443388520 Hartree
28	RY(8)C1	454	0.000000059	1.563639398 Hartree
29	RY(9)C1	455	0.000000127	1.926553164 Hartree
30	RY(10)C1	456	0.000000000	0.325029139 Hartree
31	RY(1)C2	457	0.004531847	0.956246905 Hartree
32	RY(2)C2	458	0.002435657	0.464078953 Hartree
33	RY(3)C2	459	0.000161564	2.057073816 Hartree
34	RY(4)C2	460	0.000113795	3.340536655 Hartree
35	RY(5)C2	461	0.000000000	0.372243181 Hartree
36	RY(6)C2	462	0.000000000	1.665982807 Hartree
37	RY(7)C2	463	0.000000000	1.527054652 Hartree
38	RY(8)C2	464	0.000000432	0.951103157 Hartree
39	RY(9)C2	465	0.000000090	2.034225338 Hartree
40	RY(10)C2	466	0.000000000	2.141047093 Hartree
41	RY(1)C3	467	0.004209974	0.844275549 Hartree
42	RY(2)C3	468	0.000247506	0.511863299 Hartree
43	RY(3)C3	469	0.000035013	1.502790352 Hartree
44	RY(4)C3	470	0.000003879	1.601448559 Hartree
45	RY(5)C3	471	0.000000059	1.563639580 Hartree
46	RY(6)C3	472	0.000000000	3.266225422 Hartree
47	RY(7)C3	473	0.000000000	1.534654954 Hartree
48	RY(8)C3	474	0.000000000	1.443388520 Hartree
49	RY(9)C3	475	0.000000127	1.926553115 Hartree
50	RY(10)C3	476	0.000000000	0.324979802 Hartree
51	RY(1)H4	477	0.000287337	0.386010285 Hartree
52	RY(1)H5	478	0.000649948	0.398661165 Hartree
53	RY(1)H6	479	0.000515751	0.378943298 Hartree
54	RY(1)H7	480	0.000649948	0.398661165 Hartree
55	RY(1)H8	481	0.000287337	0.386010285 Hartree

POCKETA-POCKETA BARON VON RICHTOFEN SLAUGHTERED THE ALLIES WITH HARDLY A CARE. KILLED EIGHTY-ONE WITH HIS BLOOD-COLORED TRIPLANE, THEN UN-AEROBATICALLY PLUNGED FROM THE AIR. -- TONY HOFFMAN