WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit
Stoichiometry	CH2
Symmetry	C2V
Basis	6-311+G(2d,p)
RB3LYP Energy	-39.1485086604 Hartree
Dipole Moment	1.9338 Debye
Server	batch (127474)
CPU time	8.9 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	597.1871545	19.92001928548
b	336.9082606	11.23804991118
c	215.3926486	7.18472539426

Atom	Symbol	Charge
1	C	-0.253834
2	H	0.126917
3	H	0.126917

Display Range		- / 39
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1	2	-10.24643 Hartree
2	A1	2	-0.67734 Hartree
3	B2	2	-0.41701 Hartree
4	A1	2	-0.26236 Hartree
5	B1	0	-0.14259 Hartree
6	A1	0	0.00943 Hartree
7	B2	0	0.05831 Hartree
8	A1	0	0.07486 Hartree
9	B1	0	0.07848 Hartree
10	B2	0	0.13113 Hartree
11	A1	0	0.16111 Hartree
12	B2	0	0.40051 Hartree
13	A1	0	0.43788 Hartree
14	B1	0	0.54008 Hartree
15	B2	0	0.54640 Hartree
16	A1	0	0.57371 Hartree
17	A2	0	0.61260 Hartree
18	A1	0	0.62321 Hartree
19	B1	0	0.63993 Hartree
20	A1	0	0.68334 Hartree
21	A1	0	0.89772 Hartree
22	B2	0	1.04421 Hartree
23	B2	0	1.52109 Hartree
24	A2	0	1.65066 Hartree
25	B1	0	1.71969 Hartree
26	A1	0	1.97026 Hartree
27	B2	0	2.07826 Hartree
28	A1	0	2.16122 Hartree
29	B2	0	2.58467 Hartree
30	A1	0	2.62154 Hartree
31	B1	0	2.69601 Hartree
32	A1	0	2.90901 Hartree
33	B2	0	2.97686 Hartree
34	A2	0	3.20523 Hartree
35	A1	0	3.21566 Hartree
36	B1	0	3.21683 Hartree
37	A1	0	3.54685 Hartree
38	B2	0	4.03822 Hartree
39	A1	0	23.63273 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.12229
2	H	0.06114
3	H	0.06114

Display Range		- / 39
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999989610	-10.246174554 Hartree
2	C1 Val(2s)	1.637144257	-0.390891798 Hartree
3	C1 Ryd(3s)	0.001394572	0.682528627 Hartree
4	C1 Ryd(5s)	0.000000000	5.027822487 Hartree
5	C1 Ryd(4s)	0.000000000	18.013797813 Hartree
6	C1 Val(2p)	0.000000000	-0.130672751 Hartree
7	C1 Ryd(3p)	0.000000000	0.329435545 Hartree
8	C1 Ryd(5p)	0.000000000	2.300453422 Hartree
9	C1 Ryd(4p)	0.000000000	0.668281058 Hartree
10	C1 Val(2p)	0.997086149	-0.057008322 Hartree
11	C1 Ryd(3p)	0.003223039	0.386359660 Hartree
12	C1 Ryd(4p)	0.000016570	2.618691395 Hartree
13	C1 Ryd(5p)	0.000000000	0.679052894 Hartree
14	C1 Val(2p)	1.464545423	-0.115266276 Hartree
15	C1 Ryd(3p)	0.004456771	0.382335927 Hartree
16	C1 Ryd(4p)	0.000079172	2.426168386 Hartree
17	C1 Ryd(5p)	0.000000000	0.722750695 Hartree
18	C1 Ryd(4d)	0.000000000	0.949059086 Hartree
19	C1 Ryd(3d)	0.000000000	2.935746343 Hartree
20	C1 Ryd(3d)	0.000000000	0.937326011 Hartree
21	C1 Ryd(4d)	0.000000000	2.959347573 Hartree
22	C1 Ryd(3d)	0.006190085	1.357037194 Hartree
23	C1 Ryd(4d)	0.000100896	3.408920806 Hartree
24	C1 Ryd(3d)	0.001358486	1.141785118 Hartree
25	C1 Ryd(4d)	0.000022175	3.134582106 Hartree
26	C1 Ryd(3d)	0.006533267	1.027548520 Hartree
27	C1 Ryd(4d)	0.000146518	2.939830847 Hartree
28	H2 Val(1s)	0.937154160	-0.044082383 Hartree
29	H2 Ryd(2s)	0.000396671	0.663732362 Hartree
30	H2 Ryd(3s)	0.000024134	2.362449648 Hartree
31	H2 Ryd(2p)	0.000000000	1.633969938 Hartree
32	H2 Ryd(2p)	0.000543663	2.127518570 Hartree
33	H2 Ryd(2p)	0.000737877	1.967966052 Hartree
34	H3 Val(1s)	0.937154160	-0.044082383 Hartree
35	H3 Ryd(2s)	0.000396671	0.663732362 Hartree
36	H3 Ryd(3s)	0.000024134	2.362449648 Hartree
37	H3 Ryd(2p)	0.000000000	1.633969938 Hartree
38	H3 Ryd(2p)	0.000543663	2.127518570 Hartree
39	H3 Ryd(2p)	0.000737877	1.967966052 Hartree

Display Range		- / 39
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999989610	-10.246174554 Hartree
2	LP(1)C1 s(59.29%)p0.68(40.50%)d0.00(0.21%)	1.998502086	-0.342027502 Hartree
3	BD(1)C1(H2) 1s(20.31%)p3.90(79.21%)d0.02(0.49%)	1.061895381	-0.102057124 Hartree
4	BD(1)H2(C1) 2s(99.92%)p0.00(0.08%)	0.937895478	-0.042685568 Hartree
5	BD(1)C1(H3) 1s(20.31%)p3.90(79.21%)d0.02(0.49%)	1.061895381	-0.102057124 Hartree
6	BD(1)H3(C1) 3s(99.92%)p0.00(0.08%)	0.937895478	-0.042685568 Hartree
7	RY(1)C1 s(0.14%)p99.99(79.79%)d99.99(20.07%)	0.000000000	-0.130672751 Hartree
8	RY(2)C1 s(99.90%)p0.00(0.10%)d0.00(0.00%)	0.000004531	1.136218979 Hartree
9	RY(3)C1 s(100.00%)	0.000000000	0.680055944 Hartree
10	RY(4)C1 s(100.00%)	0.000000000	5.027822487 Hartree
11	RY(5)C1 s(0.00%)p1.00(100.00%)	0.000000000	18.013797813 Hartree
12	RY(6)C1 s(0.00%)p1.00(100.00%)	0.000000000	0.329435545 Hartree
13	RY(7)C1 s(0.00%)p1.00(100.00%)	0.000000000	2.300453422 Hartree
14	RY(8)C1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.668281058 Hartree
15	RY(9)C1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.376848232 Hartree
16	RY(10)C1 s(0.00%)p1.00(100.00%)	0.000000000	2.618058197 Hartree
17	RY(11)C1 s(0.05%)p99.99(99.95%)d0.00(0.00%)	0.000000000	0.679052909 Hartree
18	RY(12)C1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	1.867717200 Hartree
19	RY(13)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	0.720088490 Hartree
20	RY(14)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	0.949059086 Hartree
21	RY(15)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	2.935746343 Hartree
22	RY(16)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	0.937326011 Hartree
23	RY(17)C1 s(0.00%)p1.00(0.62%)d99.99(99.38%)	0.000000000	2.959347573 Hartree
24	RY(18)C1 s(0.00%)p0.00(0.01%)d1.00(99.99%)	0.000000000	1.353317942 Hartree
25	RY(19)C1 s(0.01%)p1.00(15.50%)d5.45(84.49%)	0.000000000	3.407508292 Hartree
26	RY(20)C1 s(0.00%)p1.00(4.44%)d21.50(95.55%)	0.000000000	1.164401335 Hartree
27	RY(21)C1 s(0.00%)p1.00(0.63%)d99.99(99.36%)	0.000000000	2.917211299 Hartree
28	RY(22)C1 s(0.00%)p1.00(0.03%)d99.99(99.97%)	0.000000000	1.031139723 Hartree
29	RY(1)H2 s(37.31%)p1.68(62.69%)	0.000000000	2.938948987 Hartree
30	RY(2)H2 s(68.60%)p0.46(31.40%)	0.000755837	1.475472152 Hartree
31	RY(3)H2 s(2.50%)p39.03(97.50%)	0.000202876	1.275733901 Hartree
32	RY(4)H2 s(0.00%)p1.00(100.00%)	0.000002315	2.302324975 Hartree
33	RY(5)H2 s(91.67%)p0.09(8.33%)	0.000000000	1.633969938 Hartree
34	RY(1)H3 s(37.31%)p1.68(62.69%)	0.000000000	2.066738789 Hartree
35	RY(2)H3 s(68.60%)p0.46(31.40%)	0.000755837	1.475472152 Hartree
36	RY(3)H3 s(2.50%)p39.03(97.50%)	0.000202876	1.275733901 Hartree
37	RY(4)H3 s(0.00%)p1.00(100.00%)	0.000002315	2.302324975 Hartree
38	RY(5)H3 s(91.67%)p0.09(8.33%)	0.000000000	1.633969938 Hartree
39		0.000000000	2.066738789 Hartree

Display Range		- / 39
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1	1.999989610	-10.246174554 Hartree
2	LP(1)C1	2	1.998502086	-0.342027502 Hartree
3	BD(1)C1-H2	3, 4	1.998256093	-0.505982807 Hartree
4	BD(1)C1-H3	5, 6	1.998256093	-0.505982807 Hartree
5	LV(1)C1	5, 6	0.000000000	-0.130672751 Hartree
6	BD*(1)C1-H2		0.001534766	0.361240116 Hartree
7	BD*(1)C1-H3		0.001534766	0.361240116 Hartree
8	RY(1)C1	7	0.000004531	1.136218979 Hartree
9	RY(2)C1	8	0.000000000	0.680055944 Hartree
10	RY(3)C1	9	0.000000000	5.027822487 Hartree
11	RY(4)C1	10	0.000000000	18.013797813 Hartree
12	RY(5)C1	11	0.000000000	0.329435545 Hartree
13	RY(6)C1	12	0.000000000	2.300453422 Hartree
14	RY(7)C1	13	0.000000000	0.668281058 Hartree
15	RY(8)C1	14	0.000000000	0.376848232 Hartree
16	RY(9)C1	15	0.000000000	2.618058197 Hartree
17	RY(10)C1	16	0.000000000	0.679052909 Hartree
18	RY(11)C1	17	0.000000000	1.867717200 Hartree
19	RY(12)C1	18	0.000000000	0.720088490 Hartree
20	RY(13)C1	19	0.000000000	0.949059086 Hartree
21	RY(14)C1	20	0.000000000	2.935746343 Hartree
22	RY(15)C1	21	0.000000000	0.937326011 Hartree
23	RY(16)C1	22	0.000000000	2.959347573 Hartree
24	RY(17)C1	23	0.000000000	1.353317942 Hartree
25	RY(18)C1	24	0.000000000	3.407508292 Hartree
26	RY(19)C1	25	0.000000000	1.164401335 Hartree
27	RY(20)C1	26	0.000000000	2.917211299 Hartree
28	RY(21)C1	27	0.000000000	1.031139723 Hartree
29	RY(22)C1	28	0.000000000	2.938948987 Hartree
30	RY(1)H2	29	0.000755837	1.475472152 Hartree
31	RY(2)H2	30	0.000202876	1.275733901 Hartree
32	RY(3)H2	31	0.000002315	2.302324975 Hartree
33	RY(4)H2	32	0.000000000	1.633969938 Hartree
34	RY(5)H2	33	0.000000000	2.066738789 Hartree
35	RY(1)H3	34	0.000755837	1.475472152 Hartree
36	RY(2)H3	35	0.000202876	1.275733901 Hartree
37	RY(3)H3	36	0.000002315	2.302324975 Hartree
38	RY(4)H3	37	0.000000000	1.633969938 Hartree
39	RY(5)H3	38	0.000000000	2.066738789 Hartree

IT IS A PROFOUNDLY ERRONEOUS TRUISM ... THAT WE SHOULD CULTIVATE THE HABIT OF THINKING OF WHAT WE ARE DOING. THE PRECISE OPPOSITE IS THE CASE. CIVILIZATION ADVANCES BY EXTENDING THE NUMBER OF IMPORTANT OPERATIONS WHICH WE CAN PERFORM WITHOUT THINKING ABOUT THEM. -- ALFRED NORTH WHITEHEAD