WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C3H3(1+)
Symmetry	D3H
Basis	6-31G(d)
RB3LYP Energy	-115.733846199 Hartree
Dipole Moment	0.0000 Debye
Server	batch (127014)
CPU time	1.3 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	30.6195443	1.02135805898
b	30.6195443	1.02135805898
c	15.3097722	0.51067903116

Atom	Symbol	Charge
1	C	0.035582
2	C	0.035582
3	C	0.035582
4	H	0.297751
5	H	0.297751
6	H	0.297751

Display Range		- / 51
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1'	2	-10.53174 Hartree
2	E'	2	-10.53069 Hartree
3	E'	2	-10.53069 Hartree
4	A1'	2	-1.22284 Hartree
5	E'	2	-0.86064 Hartree
6	E'	2	-0.86064 Hartree
7	A1'	2	-0.80234 Hartree
8	A2"	2	-0.66307 Hartree
9	E'	2	-0.63998 Hartree
10	E'	2	-0.63998 Hartree
11	E"	0	-0.29250 Hartree
12	E"	0	-0.29250 Hartree
13	A1'	0	-0.10915 Hartree
14	E'	0	-0.10187 Hartree
15	E'	0	-0.10187 Hartree
16	A2'	0	-0.07640 Hartree
17	E'	0	0.05830 Hartree
18	E'	0	0.05830 Hartree
19	A1'	0	0.20462 Hartree
20	A2"	0	0.24452 Hartree
21	E'	0	0.29015 Hartree
22	E'	0	0.29015 Hartree
23	E"	0	0.35111 Hartree
24	E"	0	0.35111 Hartree
25	A2'	0	0.45596 Hartree
26	A1'	0	0.46321 Hartree
27	E'	0	0.57336 Hartree
28	E'	0	0.57336 Hartree
29	A1'	0	0.68824 Hartree
30	E'	0	0.71467 Hartree
31	E'	0	0.71467 Hartree
32	E'	0	1.00793 Hartree
33	E'	0	1.00793 Hartree
34	A2"	0	1.02042 Hartree
35	E"	0	1.19142 Hartree
36	E"	0	1.19142 Hartree
37	A1'	0	1.25230 Hartree
38	E'	0	1.57721 Hartree
39	E'	0	1.57721 Hartree
40	A1"	0	1.86129 Hartree
41	A1'	0	1.90796 Hartree
42	E'	0	2.01866 Hartree
43	E'	0	2.01866 Hartree
44	E"	0	2.05721 Hartree
45	E"	0	2.05721 Hartree
46	E'	0	2.51270 Hartree
47	E'	0	2.51270 Hartree
48	A2'	0	2.56862 Hartree
49	A1'	0	3.79514 Hartree
50	E'	0	4.02795 Hartree
51	E'	0	4.02795 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	0.00869
2	C	0.01187
3	C	0.01187
4	H	0.32170
5	H	0.32170
6	H	0.32418

Display Range		- / 51
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999996004	-10.531012750 Hartree
2	C1 Val(2s)	1.046242906	-0.452350699 Hartree
3	C1 Ryd(3s)	0.002484136	0.777644928 Hartree
4	C1 Ryd(4s)	0.000018594	3.780031541 Hartree
5	C1 Val(2p)	1.085343007	-0.345878533 Hartree
6	C1 Ryd(3p)	0.000616971	0.318335299 Hartree
7	C1 Val(2p)	1.183437313	-0.320241646 Hartree
8	C1 Ryd(3p)	0.002411963	0.683414060 Hartree
9	C1 Val(2p)	0.663426064	-0.395701517 Hartree
10	C1 Ryd(3p)	0.000042704	0.308186425 Hartree
11	C1 Ryd(3d)	0.001677021	2.053740298 Hartree
12	C1 Ryd(3d)	0.000000000	1.521101497 Hartree
13	C1 Ryd(3d)	0.003033112	1.591791228 Hartree
14	C1 Ryd(3d)	0.001814412	1.937709906 Hartree
15	C1 Ryd(3d)	0.000770168	1.875373795 Hartree
16	C2 Cor(1s)	1.999995973	-10.531012557 Hartree
17	C2 Val(2s)	1.045559068	-0.452228995 Hartree
18	C2 Ryd(3s)	0.001881145	0.780673798 Hartree
19	C2 Ryd(4s)	0.000023097	3.773203088 Hartree
20	C2 Val(2p)	1.156670283	-0.322711042 Hartree
21	C2 Ryd(3p)	0.002720427	0.585716542 Hartree
22	C2 Val(2p)	1.109137761	-0.338422055 Hartree
23	C2 Ryd(3p)	0.001190130	0.416400818 Hartree
24	C2 Val(2p)	0.663655411	-0.396052987 Hartree
25	C2 Ryd(3p)	0.000071108	0.308196627 Hartree
26	C2 Ryd(3d)	0.001770021	1.965826222 Hartree
27	C2 Ryd(3d)	0.002268612	1.574729276 Hartree
28	C2 Ryd(3d)	0.000753929	1.539259796 Hartree
29	C2 Ryd(3d)	0.001682371	2.025930186 Hartree
30	C2 Ryd(3d)	0.000749908	1.877504147 Hartree
31	C3 Cor(1s)	1.999995973	-10.531012557 Hartree
32	C3 Val(2s)	1.045559068	-0.452228995 Hartree
33	C3 Ryd(3s)	0.001881145	0.780673798 Hartree
34	C3 Ryd(4s)	0.000023097	3.773203088 Hartree
35	C3 Val(2p)	1.156670283	-0.322711042 Hartree
36	C3 Ryd(3p)	0.002720427	0.585716542 Hartree
37	C3 Val(2p)	1.109137761	-0.338422055 Hartree
38	C3 Ryd(3p)	0.001190130	0.416400818 Hartree
39	C3 Val(2p)	0.663655411	-0.396052987 Hartree
40	C3 Ryd(3p)	0.000071108	0.308196627 Hartree
41	C3 Ryd(3d)	0.001770021	1.965826222 Hartree
42	C3 Ryd(3d)	0.002268612	1.574729276 Hartree
43	C3 Ryd(3d)	0.000753929	1.539259796 Hartree
44	C3 Ryd(3d)	0.001682371	2.025930186 Hartree
45	C3 Ryd(3d)	0.000749908	1.877504147 Hartree
46	H4 Val(1s)	0.678094122	-0.127438447 Hartree
47	H4 Ryd(2s)	0.000207210	0.311199669 Hartree
48	H5 Val(1s)	0.678094122	-0.127438447 Hartree
49	H5 Ryd(2s)	0.000207210	0.311199669 Hartree
50	H6 Val(1s)	0.675708870	-0.130345733 Hartree
51	H6 Ryd(2s)	0.000115605	0.313378417 Hartree

Display Range		- / 51
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999996004	-10.531012750 Hartree
2	CR(1)C2 s(100.00%)	1.999995973	-10.531012557 Hartree
3	CR(1)C3 s(100.00%)	1.999995973	-10.531012557 Hartree
4	BD(1)C1(C2) 1s(28.51%)p2.50(71.37%)d0.00(0.12%)	0.987057210	-0.310794279 Hartree
5	BD(1)C2(C1) 2s(28.39%)p2.52(71.48%)d0.00(0.12%)	0.986839813	-0.309481441 Hartree
6	BD(1)C1(C3) 1s(28.51%)p2.50(71.37%)d0.00(0.12%)	0.987057210	-0.310794279 Hartree
7	BD(1)C3(C1) 3s(28.39%)p2.52(71.48%)d0.00(0.12%)	0.986839813	-0.309481441 Hartree
8	BD(1)C1(H6) 1s(42.85%)p1.33(57.09%)d0.00(0.06%)	1.347134687	-0.480463305 Hartree
9	BD(1)H6(C1) 6s(100.00%)	0.675705922	-0.129301390 Hartree
10	BD(1)C2(C3) 2s(28.52%)p2.50(71.36%)d0.00(0.12%)	0.986923783	-0.310746336 Hartree
11	BD(1)C3(C2) 3s(28.52%)p2.50(71.36%)d0.00(0.12%)	0.986923783	-0.310746336 Hartree
12	BD(1)C2(H5) 2s(42.93%)p1.33(57.01%)d0.00(0.06%)	1.344280170	-0.476423537 Hartree
13	BD(1)H5(C2) 5s(100.00%)	0.678089444	-0.126109099 Hartree
14	BD(1)C3(H4) 3s(42.93%)p1.33(57.01%)d0.00(0.06%)	1.344280170	-0.476423537 Hartree
15	BD(1)H4(C3) 4s(100.00%)	0.678089444	-0.126109099 Hartree
16	RY(1)C1 s(41.86%)p0.75(31.50%)d0.64(26.64%)	0.666501880	-0.387515864 Hartree
17	RY(2)C1 s(16.77%)p2.92(48.99%)d2.04(34.23%)	0.666749060	-0.387501019 Hartree
18	RY(3)C1 s(0.00%)p1.00(89.84%)d0.11(10.16%)	0.666749060	-0.387501019 Hartree
19	RY(4)C1 s(74.09%)p0.19(14.39%)d0.16(11.52%)	0.003329548	1.201627017 Hartree
20	RY(5)C1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000191290	1.139195376 Hartree
21	RY(6)C1 s(0.00%)p1.00(10.32%)d8.69(89.68%)	0.000045579	0.475306681 Hartree
22	RY(7)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	3.006708786 Hartree
23	RY(8)C1 s(0.00%)p1.00(0.46%)d99.99(99.54%)	0.000000000	0.306899500 Hartree
24	RY(9)C1 s(46.31%)p0.03(1.36%)d1.13(52.33%)	0.000000002	1.885207572 Hartree
25	RY(10)C1 s(21.09%)p0.18(3.78%)d3.56(75.13%)	0.000000000	1.521101497 Hartree
26	RY(1)C2 s(39.90%)p0.76(30.37%)d0.75(29.73%)	0.000000000	1.584892500 Hartree
27	RY(2)C2 s(18.48%)p3.30(60.90%)d1.12(20.62%)	0.000000621	1.400828630 Hartree
28	RY(3)C2 s(7.42%)p11.46(85.07%)d1.01(7.51%)	0.000000345	2.300956749 Hartree
29	RY(4)C2 s(22.94%)p0.12(2.86%)d3.23(74.20%)	0.003046284	1.233682295 Hartree
30	RY(5)C2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000188287	0.959250219 Hartree
31	RY(6)C2 s(41.33%)p0.01(0.26%)d1.41(58.41%)	0.000105061	0.517377216 Hartree
32	RY(7)C2 s(0.00%)p1.00(0.34%)d99.99(99.66%)	0.000000336	2.282777955 Hartree
33	RY(8)C2 s(0.00%)p1.00(0.11%)d99.99(99.89%)	0.000000000	0.306546464 Hartree
34	RY(9)C2 s(0.02%)p99.99(3.90%)d99.99(96.09%)	0.000000466	1.540823512 Hartree
35	RY(10)C2 s(70.07%)p0.24(16.78%)d0.19(13.15%)	0.000000000	1.569605651 Hartree
36	RY(1)C3 s(39.90%)p0.76(30.37%)d0.75(29.73%)	0.000000000	1.537481616 Hartree
37	RY(2)C3 s(18.48%)p3.30(60.90%)d1.12(20.62%)	0.000000010	1.992633931 Hartree
38	RY(3)C3 s(7.42%)p11.46(85.07%)d1.01(7.51%)	0.000000000	2.881998897 Hartree
39	RY(4)C3 s(22.94%)p0.12(2.86%)d3.23(74.20%)	0.003046284	1.233682295 Hartree
40	RY(5)C3 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000188287	0.959250219 Hartree
41	RY(6)C3 s(41.33%)p0.01(0.26%)d1.41(58.41%)	0.000105061	0.517377216 Hartree
42	RY(7)C3 s(0.00%)p1.00(0.34%)d99.99(99.66%)	0.000000336	2.282777842 Hartree
43	RY(8)C3 s(0.00%)p1.00(0.11%)d99.99(99.89%)	0.000000000	0.306546464 Hartree
44	RY(9)C3 s(0.02%)p99.99(3.90%)d99.99(96.09%)	0.000000466	1.540823569 Hartree
45	RY(10)C3 s(70.07%)p0.24(16.78%)d0.19(13.15%)	0.000000000	1.569605651 Hartree
46	RY(1)H4 s(100.00%)	0.000000000	1.537481616 Hartree
47	RY(1)H5 s(100.00%)	0.000000010	1.992633930 Hartree
48	RY(1)H6 s(100.00%)	0.000000000	2.881998954 Hartree
49		0.000211888	0.309870320 Hartree
50		0.000211888	0.309870320 Hartree
51		0.000118552	0.312334074 Hartree

Display Range		- / 51
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1041	1.999996004	-10.531012750 Hartree
2	CR(1)C2	1042	1.999995973	-10.531012557 Hartree
3	CR(1)C3	1043	1.999995973	-10.531012557 Hartree
4	BD(1)C1-C2	1044, 1045	1.962546075	-0.840078566 Hartree
5	BD(1)C1-C3	1046, 1047	1.962546075	-0.840078566 Hartree
6	BD(1)C1-H6	1048, 1049	1.998114964	-0.811387131 Hartree
7	BD(1)C2-C3	1050, 1051	1.962106623	-0.840062929 Hartree
8	BD(1)C2-H5	1052, 1053	1.997904901	-0.811248071 Hartree
9	BD(1)C3-H4	1054, 1055	1.997904901	-0.811248071 Hartree
10	3C(1)C1-C2-C	1054, 1055	2.000000000	-0.663072159 Hartree
11	BD*(1)C1-C2		0.011350948	0.219802846 Hartree
12	BD*(1)C1-C3		0.011350948	0.219802846 Hartree
13	BD*(1)C1-H6		0.024725646	0.201622436 Hartree
14	BD*(1)C2-C3		0.011740942	0.218570257 Hartree
15	BD*(1)C2-H5		0.024464714	0.208715435 Hartree
16	BD*(1)C3-H4		0.024464714	0.208715435 Hartree
17	3Cn(1)C1-C2-C		0.000000000	-0.249788794 Hartree
18	3C*(1)C1-C2-C		0.000000000	-0.249656949 Hartree
19	RY(1)C1	1056	0.003329548	1.201627017 Hartree
20	RY(2)C1	1057	0.000191290	1.139195376 Hartree
21	RY(3)C1	1058	0.000045579	0.475306681 Hartree
22	RY(4)C1	1059	0.000000000	3.006708786 Hartree
23	RY(5)C1	1060	0.000000000	0.306899500 Hartree
24	RY(6)C1	1061	0.000000002	1.885207572 Hartree
25	RY(7)C1	1062	0.000000000	1.521101497 Hartree
26	RY(8)C1	1063	0.000000000	1.584892500 Hartree
27	RY(9)C1	1064	0.000000621	1.400828630 Hartree
28	RY(10)C1	1065	0.000000345	2.300956749 Hartree
29	RY(1)C2	1066	0.003046284	1.233682295 Hartree
30	RY(2)C2	1067	0.000188287	0.959250219 Hartree
31	RY(3)C2	1068	0.000105061	0.517377216 Hartree
32	RY(4)C2	1069	0.000000336	2.282777955 Hartree
33	RY(5)C2	1070	0.000000000	0.306546464 Hartree
34	RY(6)C2	1071	0.000000466	1.540823512 Hartree
35	RY(7)C2	1072	0.000000000	1.569605651 Hartree
36	RY(8)C2	1073	0.000000000	1.537481616 Hartree
37	RY(9)C2	1074	0.000000010	1.992633931 Hartree
38	RY(10)C2	1075	0.000000000	2.881998897 Hartree
39	RY(1)C3	1076	0.003046284	1.233682295 Hartree
40	RY(2)C3	1077	0.000188287	0.959250219 Hartree
41	RY(3)C3	1078	0.000105061	0.517377216 Hartree
42	RY(4)C3	1079	0.000000336	2.282777842 Hartree
43	RY(5)C3	1080	0.000000000	0.306546464 Hartree
44	RY(6)C3	1081	0.000000466	1.540823569 Hartree
45	RY(7)C3	1082	0.000000000	1.569605651 Hartree
46	RY(8)C3	1083	0.000000000	1.537481616 Hartree
47	RY(9)C3	1084	0.000000010	1.992633930 Hartree
48	RY(10)C3	1085	0.000000000	2.881998954 Hartree
49	RY(1)H4	1086	0.000211888	0.309870320 Hartree
50	RY(1)H5	1087	0.000211888	0.309870320 Hartree
51	RY(1)H6	1088	0.000118552	0.312334074 Hartree

THE DIFFICULTY IN SCIENCE IS OFTEN NOT SO MUCH HOW TO MAKE A DISCOVERY BUT RATHER TO KNOW ONE HAS MADE IT. -- J. D. BERNAL