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	-116.972218655 Hartree
Dipole Moment	0.5970 Debye
Server	batch (114215)
CPU time	24.1 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	50.0309267	1.66885207966
b	10.9070338	0.36381948608
c	8.9548289	0.29870093997

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	-10.505697458 Hartree
2	C1 Val(2s)	1.142110109	-0.468672146 Hartree
3	C1 Ryd(3s)	0.000609972	0.865839635 Hartree
4	C1 Ryd(4s)	0.000022634	3.654970848 Hartree
5	C1 Val(2p)	0.501509592	-0.373064242 Hartree
6	C1 Ryd(3p)	0.000166243	0.322463131 Hartree
7	C1 Val(2p)	1.144398057	-0.295167441 Hartree
8	C1 Ryd(3p)	0.002853568	0.416845174 Hartree
9	C1 Val(2p)	1.203634541	-0.315667939 Hartree
10	C1 Ryd(3p)	0.003547988	0.580118840 Hartree
11	C1 Ryd(3d)	0.000603411	1.537121268 Hartree
12	C1 Ryd(3d)	0.000109867	1.444004307 Hartree
13	C1 Ryd(3d)	0.001246764	1.957554861 Hartree
14	C1 Ryd(3d)	0.001006389	1.891573790 Hartree
15	C1 Ryd(3d)	0.001415939	1.872749724 Hartree
16	C2 Cor(1s)	1.999997692	-10.460710914 Hartree
17	C2 Val(2s)	1.034984959	-0.404871669 Hartree
18	C2 Ryd(3s)	0.001121949	0.726638994 Hartree
19	C2 Ryd(4s)	0.000080058	3.927849633 Hartree
20	C2 Val(2p)	0.993899623	-0.369062441 Hartree
21	C2 Ryd(3p)	0.000565985	0.369150431 Hartree
22	C2 Val(2p)	1.067654283	-0.283207762 Hartree
23	C2 Ryd(3p)	0.004453689	0.426872129 Hartree
24	C2 Val(2p)	1.252856698	-0.322713647 Hartree
25	C2 Ryd(3p)	0.004433500	0.783600458 Hartree
26	C2 Ryd(3d)	0.000000000	1.665982535 Hartree
27	C2 Ryd(3d)	0.000756168	1.528253058 Hartree
28	C2 Ryd(3d)	0.001100081	2.107330327 Hartree
29	C2 Ryd(3d)	0.000723314	2.045739241 Hartree
30	C2 Ryd(3d)	0.001107845	1.946718121 Hartree
31	C3 Cor(1s)	1.999997829	-10.505697458 Hartree
32	C3 Val(2s)	1.142110109	-0.468672146 Hartree
33	C3 Ryd(3s)	0.000609972	0.865839635 Hartree
34	C3 Ryd(4s)	0.000022634	3.654970847 Hartree
35	C3 Val(2p)	0.501509592	-0.373064242 Hartree
36	C3 Ryd(3p)	0.000166243	0.322463131 Hartree
37	C3 Val(2p)	1.144398057	-0.295167441 Hartree
38	C3 Ryd(3p)	0.002853568	0.416845174 Hartree
39	C3 Val(2p)	1.203634541	-0.315667939 Hartree
40	C3 Ryd(3p)	0.003547988	0.580118840 Hartree
41	C3 Ryd(3d)	0.000603411	1.537121268 Hartree
42	C3 Ryd(3d)	0.000109867	1.444004307 Hartree
43	C3 Ryd(3d)	0.001246764	1.957554861 Hartree
44	C3 Ryd(3d)	0.001006389	1.891573790 Hartree
45	C3 Ryd(3d)	0.001415939	1.872749724 Hartree
46	H4 Val(1s)	0.723967623	-0.122855496 Hartree
47	H4 Ryd(2s)	0.000286764	0.386507607 Hartree
48	H5 Val(1s)	0.741905517	-0.142060565 Hartree
49	H5 Ryd(2s)	0.000647713	0.399620689 Hartree
50	H6 Val(1s)	0.695670442	-0.090174633 Hartree
51	H6 Ryd(2s)	0.000512675	0.380088085 Hartree
52	H7 Val(1s)	0.741905517	-0.142060565 Hartree
53	H7 Ryd(2s)	0.000647713	0.399620689 Hartree
54	H8 Val(1s)	0.723967623	-0.122855496 Hartree
55	H8 Ryd(2s)	0.000286764	0.386507607 Hartree

Display Range		- / 55
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999997829	-10.505697458 Hartree
2	CR(1)C2 s(100.00%)	1.999997692	-10.460710914 Hartree
3	CR(1)C3 s(100.00%)	1.999997829	-10.505697458 Hartree
4	BD(1)C1(C2) 1s(37.55%)p1.66(62.36%)d0.00(0.09%)	0.972226023	-0.270242368 Hartree
5	BD(1)C2(C1) 2s(34.11%)p1.93(65.82%)d0.00(0.08%)	1.028992360	-0.300386541 Hartree
6	BD(1)C1(H7) 1s(31.14%)p2.21(68.76%)d0.00(0.10%)	1.254185095	-0.393957393 Hartree
7	BD(1)H7(C1) 7s(100.00%)	0.741903282	-0.141100764 Hartree
8	BD(1)C1(H8) 1s(31.27%)p2.19(68.63%)d0.00(0.10%)	1.269938291	-0.392450547 Hartree
9	BD(1)H8(C1) 8s(100.00%)	0.723967050	-0.122358287 Hartree
10	BD(1)C2(C3) 2s(34.11%)p1.93(65.82%)d0.00(0.08%)	1.028992360	-0.300386541 Hartree
11	BD(1)C3(C2) 3s(37.55%)p1.66(62.36%)d0.00(0.09%)	0.972226023	-0.270242368 Hartree
12	BD(2)C2(C3) 2s(0.00%)p1.00(99.92%)d0.00(0.08%)	0.995221776	-0.370956659 Hartree
13	BD(2)C3(C2) 3s(0.00%)p1.00(99.86%)d0.00(0.14%)	0.502389112	-0.372498580 Hartree
14	BD(1)C2(H6) 2s(31.80%)p2.14(68.14%)d0.00(0.06%)	1.303288277	-0.389582721 Hartree
15	BD(1)H6(C2) 6s(100.00%)	0.695667367	-0.089029417 Hartree
16	BD(1)C3(H4) 3s(31.27%)p2.19(68.63%)d0.00(0.10%)	1.269938291	-0.392450547 Hartree
17	BD(1)H4(C3) 4s(100.00%)	0.723967050	-0.122358287 Hartree
18	BD(1)C3(H5) 3s(31.14%)p2.21(68.76%)d0.00(0.10%)	1.254185095	-0.393957393 Hartree
19	BD(1)H5(C3) 5s(100.00%)	0.741903282	-0.141100764 Hartree
20	RY(1)C1 s(2.06%)p43.99(90.50%)d3.62(7.44%)	0.502389112	-0.372498580 Hartree
21	RY(2)C1 s(2.05%)p43.05(88.32%)d4.69(9.63%)	0.004209969	0.844275714 Hartree
22	RY(3)C1 s(56.45%)p0.07(3.84%)d0.70(39.71%)	0.000247505	0.511862803 Hartree
23	RY(4)C1 s(35.30%)p0.03(1.07%)d1.80(63.63%)	0.000035013	1.502790062 Hartree
24	RY(5)C1 s(81.80%)p0.04(2.93%)d0.19(15.27%)	0.000003879	1.601448164 Hartree
25	RY(6)C1 s(0.00%)p1.00(0.12%)d99.99(99.88%)	0.000000000	3.266224110 Hartree
26	RY(7)C1 s(0.00%)p1.00(0.02%)d99.99(99.98%)	0.000000000	1.534605461 Hartree
27	RY(8)C1 s(21.33%)p0.61(12.99%)d3.08(65.68%)	0.000000000	1.443388417 Hartree
28	RY(9)C1 s(1.06%)p0.57(0.60%)d93.03(98.34%)	0.000000059	1.563642373 Hartree
29	RY(10)C1 s(0.00%)p1.00(100.00%)	0.000000127	1.926552428 Hartree
30	RY(1)C2 s(1.58%)p56.11(88.81%)d6.07(9.61%)	0.000000000	0.325029166 Hartree
31	RY(2)C2 s(0.00%)p1.00(98.41%)d0.02(1.59%)	0.004531842	0.956246877 Hartree
32	RY(3)C2 s(0.00%)p1.00(1.68%)d58.69(98.32%)	0.002435654	0.464079194 Hartree
33	RY(4)C2 s(73.12%)p0.04(2.84%)d0.33(24.04%)	0.000161564	2.057073195 Hartree
34	RY(5)C2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000113795	3.340540969 Hartree
35	RY(6)C2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	0.372243217 Hartree
36	RY(7)C2 s(0.00%)p1.00(0.08%)d99.99(99.92%)	0.000000000	1.665982535 Hartree
37	RY(8)C2 s(79.74%)p0.03(2.24%)d0.23(18.02%)	0.000000000	1.527054491 Hartree
38	RY(9)C2 s(30.04%)p0.01(0.16%)d2.32(69.79%)	0.000000432	0.951098266 Hartree
39	RY(10)C2 s(15.50%)p0.39(6.09%)d5.06(78.41%)	0.000000090	2.034224018 Hartree
40	RY(1)C3 s(2.06%)p43.99(90.50%)d3.62(7.44%)	0.000000000	2.141049112 Hartree
41	RY(2)C3 s(2.05%)p43.05(88.32%)d4.69(9.63%)	0.004209969	0.844275714 Hartree
42	RY(3)C3 s(56.45%)p0.07(3.84%)d0.70(39.71%)	0.000247505	0.511862803 Hartree
43	RY(4)C3 s(35.30%)p0.03(1.07%)d1.80(63.63%)	0.000035013	1.502790062 Hartree
44	RY(5)C3 s(21.33%)p0.61(12.99%)d3.08(65.68%)	0.000003879	1.601448165 Hartree
45	RY(6)C3 s(81.80%)p0.04(2.93%)d0.19(15.27%)	0.000000059	1.563642391 Hartree
46	RY(7)C3 s(0.00%)p1.00(0.12%)d99.99(99.88%)	0.000000000	3.266224069 Hartree
47	RY(8)C3 s(0.00%)p1.00(0.02%)d99.99(99.98%)	0.000000000	1.534654798 Hartree
48	RY(9)C3 s(1.06%)p0.57(0.60%)d93.03(98.34%)	0.000000000	1.443388417 Hartree
49	RY(10)C3 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000127	1.926552449 Hartree
50	RY(1)H4 s(100.00%)	0.000000000	0.324979829 Hartree
51	RY(1)H5 s(100.00%)	0.000287337	0.386010399 Hartree
52	RY(1)H6 s(100.00%)	0.000649948	0.398660888 Hartree
53	RY(1)H7 s(100.00%)	0.000515750	0.378942870 Hartree
54	RY(1)H8 s(100.00%)	0.000649948	0.398660888 Hartree
55		0.000287337	0.386010399 Hartree

Display Range		- / 55
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	2464	1.999997829	-10.505697458 Hartree
2	CR(1)C2	2465	1.999997692	-10.460710914 Hartree
3	CR(1)C3	2466	1.999997829	-10.505697458 Hartree
4	BD(1)C1-C2	2467, 2468	1.992426317	-0.881287545 Hartree
5	BD(1)C1-H7	2469, 2470	1.989973405	-0.760736389 Hartree
6	BD(1)C1-H8	2471, 2472	1.989828032	-0.755289403 Hartree
7	BD(1)C2-C3	2473, 2474	1.992426317	-0.881287545 Hartree
8	BD(2)C2-C3	2475, 2476	1.497610888	-0.506216759 Hartree
9	BD(1)C2-H6	2477, 2478	1.981932465	-0.733709329 Hartree
10	BD(1)C3-H4	2479, 2480	1.989828032	-0.755289403 Hartree
11	BD(1)C3-H5	2481, 2482	1.989973405	-0.760736389 Hartree
12	LV(1)C1	2481, 2482	0.502389112	-0.372498580 Hartree
13	BD*(1)C1-C2		0.008792066	0.310658636 Hartree
14	BD*(1)C1-H7		0.006114972	0.225678232 Hartree
15	BD*(1)C1-H8		0.004077309	0.240480569 Hartree
16	BD*(1)C2-C3		0.008792066	0.310658636 Hartree
17	BD*(2)C2-C3		0.000000000	-0.237238480 Hartree
18	BD*(1)C2-H6		0.017023180	0.255097191 Hartree
19	BD*(1)C3-H4		0.004077309	0.240480569 Hartree
20	BD*(1)C3-H5		0.006114972	0.225678232 Hartree
21	RY(1)C1	2483	0.004209969	0.844275714 Hartree
22	RY(2)C1	2484	0.000247505	0.511862803 Hartree
23	RY(3)C1	2485	0.000035013	1.502790062 Hartree
24	RY(4)C1	2486	0.000003879	1.601448164 Hartree
25	RY(5)C1	2487	0.000000000	3.266224110 Hartree
26	RY(6)C1	2488	0.000000000	1.534605461 Hartree
27	RY(7)C1	2489	0.000000000	1.443388417 Hartree
28	RY(8)C1	2490	0.000000059	1.563642373 Hartree
29	RY(9)C1	2491	0.000000127	1.926552428 Hartree
30	RY(10)C1	2492	0.000000000	0.325029166 Hartree
31	RY(1)C2	2493	0.004531842	0.956246877 Hartree
32	RY(2)C2	2494	0.002435654	0.464079194 Hartree
33	RY(3)C2	2495	0.000161564	2.057073195 Hartree
34	RY(4)C2	2496	0.000113795	3.340540969 Hartree
35	RY(5)C2	2497	0.000000000	0.372243217 Hartree
36	RY(6)C2	2498	0.000000000	1.665982535 Hartree
37	RY(7)C2	2499	0.000000000	1.527054491 Hartree
38	RY(8)C2	2500	0.000000432	0.951098266 Hartree
39	RY(9)C2	2501	0.000000090	2.034224018 Hartree
40	RY(10)C2	2502	0.000000000	2.141049112 Hartree
41	RY(1)C3	2503	0.004209969	0.844275714 Hartree
42	RY(2)C3	2504	0.000247505	0.511862803 Hartree
43	RY(3)C3	2505	0.000035013	1.502790062 Hartree
44	RY(4)C3	2506	0.000003879	1.601448165 Hartree
45	RY(5)C3	2507	0.000000059	1.563642391 Hartree
46	RY(6)C3	2508	0.000000000	3.266224069 Hartree
47	RY(7)C3	2509	0.000000000	1.534654798 Hartree
48	RY(8)C3	2510	0.000000000	1.443388417 Hartree
49	RY(9)C3	2511	0.000000127	1.926552449 Hartree
50	RY(10)C3	2512	0.000000000	0.324979829 Hartree
51	RY(1)H4	2513	0.000287337	0.386010399 Hartree
52	RY(1)H5	2514	0.000649948	0.398660888 Hartree
53	RY(1)H6	2515	0.000515750	0.378942870 Hartree
54	RY(1)H7	2516	0.000649948	0.398660888 Hartree
55	RY(1)H8	2517	0.000287337	0.386010399 Hartree

"THE ACADEMIC HIERARCHY" THE PRESIDENT: LEAPS TALL BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A LOCOMOTIVE, IS FASTER THAN A SPEEDING BULLET, WALKS ON WATER, GIVES POLICY TO GOD. THE VICE PRESIDENT FOR ACADEMIC AFFAIRS: LEAPS SHORT BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A SWITCH ENGINE, IS JUST AS FAST AS A SPEEDING BULLET, WALKS ON WATER IF SEA IS CALM, TALKS WITH GOD. PROFESSOR: LEAPS SHORT BUILDINGS WITH A RUNNING START AND FAVORABLE WINDS, IS ALMOST AS POWERFUL AS A SWITCH ENGINE, CAN FIRE A SPEEDING BULLET, WALKS ON WATER IN AN INDOOR SWIMMING POOL, TALKS WITH GOD IF SPECIAL REQUEST IS APPROVED. ASSOCIATE PROFESSOR: BARELY CLEARS A QUONSET HUT, LOSES TUG OF WAR WITH LOCOMOTIVE, MISFIRES FREQUENTLY, SWIMS WELL, IS OCCASIONALLY ADDRESSED BY GOD. ASSISTANT PROFESSOR: MAKES HIGH MARKS ON WALLS WHEN TRYING TO LEAP TALL BUILDINGS, IS RUN OVER BY LOCOMOTIVES, CAN SOMETIMES HANDLE A GUN WITHOUT INFLICTING SELF INJURY, DOG PADDLES, TALKS TO ANIMALS. GRADUATE STUDENT: RUNS INTO BUILDINGS, RECOGNIZES LOCOMOTIVES TWO OUT OF THREE TIMES, IS NOT ISSUED AMMUNITION, CAN STAY AFLOAT WITH A LIFE JACKET, TALKS TO WALLS. UNDERGRADUATE AND WORK STUDY STUDENT: FALLS OVER DOORSTEP WHEN TRYING TO ENTER BUILDINGS, SAYS, "LOOK AT THE CHOO-CHOO," WETS HIMSELF WITH A WATER PISTOL, PLAYS IN MUD PUDDLES, MUMBLES TO HIMSELF. DEPARTMENT SECRETARY: LIFTS TALL BUILDINGS AND WALKS UNDER THEM, KICKS LOCOMOTIVES OFF THE TRACKS, CATCHES SPEEDING BULLETS IN HER TEETH AND EATS THEM, FREEZES WATER WITH A SINGLE GLANCE, IS GOD.