WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit
Stoichiometry	CH2(3)
Symmetry	C2V
Basis	6-311+G(2d,p)
UB3LYP Energy	-39.1666997815 Hartree
Dipole Moment	0.6581 Debye
Server	batch (127475)
CPU time	8.1 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.268160
2	H	0.134080
3	H	0.134080

Molecular Orbitals

Display Range		- / 78
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1	1	-10.21821 Hartree
2	A1	1	-0.68429 Hartree
3	B2	1	-0.46272 Hartree
4	A1	1	-0.28414 Hartree
5	B1	1	-0.25009 Hartree
6	A1	0	0.01754 Hartree
7	B2	0	0.05185 Hartree
8	A1	0	0.06843 Hartree
9	B1	0	0.07084 Hartree
10	A1	0	0.11839 Hartree
11	B2	0	0.17242 Hartree
12	A1	0	0.39715 Hartree
13	B2	0	0.42957 Hartree
14	B1	0	0.52305 Hartree
15	A1	0	0.52984 Hartree
16	A2	0	0.58835 Hartree
17	B2	0	0.59922 Hartree
18	A1	0	0.62838 Hartree
19	B1	0	0.63223 Hartree
20	A1	0	0.64986 Hartree
21	B2	0	0.91238 Hartree
22	A1	0	0.94215 Hartree
23	B1	0	1.60382 Hartree
24	B2	0	1.69262 Hartree
25	A2	0	1.84872 Hartree
26	A1	0	1.89467 Hartree
27	A1	0	2.20186 Hartree
28	B2	0	2.20418 Hartree
29	B2	0	2.53879 Hartree
30	A1	0	2.64195 Hartree
31	B1	0	2.68042 Hartree
32	A1	0	2.71499 Hartree
33	B2	0	3.01292 Hartree
34	A1	0	3.18502 Hartree
35	B1	0	3.18514 Hartree
36	A2	0	3.18567 Hartree
37	A1	0	3.74711 Hartree
38	B2	0	3.96592 Hartree
39	A1	0	23.69002 Hartree
40	A1	1	-10.18918 Hartree
41	A1	1	-0.60910 Hartree
42	B2	1	-0.44214 Hartree
43	A1	0	-0.09649 Hartree
44	B1	0	-0.07231 Hartree
45	A1	0	0.02627 Hartree
46	B2	0	0.05220 Hartree
47	A1	0	0.08937 Hartree
48	B1	0	0.09553 Hartree
49	A1	0	0.13606 Hartree
50	B2	0	0.18549 Hartree
51	A1	0	0.41380 Hartree
52	B2	0	0.44497 Hartree
53	A1	0	0.59318 Hartree
54	B1	0	0.59354 Hartree
55	B2	0	0.62382 Hartree
56	A2	0	0.62801 Hartree
57	A1	0	0.69741 Hartree
58	A1	0	0.70376 Hartree
59	B1	0	0.70905 Hartree
60	B2	0	0.93335 Hartree
61	A1	0	0.97758 Hartree
62	B1	0	1.61737 Hartree
63	B2	0	1.70958 Hartree
64	A2	0	1.86485 Hartree
65	A1	0	1.90730 Hartree
66	B2	0	2.21946 Hartree
67	A1	0	2.22268 Hartree
68	B2	0	2.54917 Hartree
69	A1	0	2.65914 Hartree
70	B1	0	2.76848 Hartree
71	A1	0	2.79514 Hartree
72	B2	0	3.05805 Hartree
73	A2	0	3.26743 Hartree
74	A1	0	3.32679 Hartree
75	B1	0	3.33048 Hartree
76	A1	0	3.80151 Hartree
77	B2	0	4.01912 Hartree
78	A1	0	23.72354 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-1.13882
2	H	0.06941
3	H	0.06941

Natural Population Analysis

Atom	Symbol	Charge
1	C	0.90592
2	H	0.04704
3	H	0.04704

Natural Atomic Orbitals

Display Range		- / 39
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	0.999995434	-10.218122932 Hartree
2	C1 Val(2s)	0.741879873	-0.402872802 Hartree
3	C1 Ryd(3s)	0.000602020	0.646779873 Hartree
4	C1 Ryd(4s)	0.000001268	4.838759836 Hartree
5	C1 Ryd(5s)	0.000000024	19.153611725 Hartree
6	C1 Val(2p)	0.997262442	-0.247706771 Hartree
7	C1 Ryd(3p)	0.002072321	0.417332989 Hartree
8	C1 Ryd(5p)	0.000000268	1.901400110 Hartree
9	C1 Ryd(4p)	0.000000539	0.950648470 Hartree
10	C1 Val(2p)	0.526431195	-0.029972288 Hartree
11	C1 Ryd(3p)	0.001803968	0.529205749 Hartree
12	C1 Ryd(4p)	0.000011135	2.503906582 Hartree
13	C1 Ryd(5p)	0.000000052	0.925305505 Hartree
14	C1 Val(2p)	0.866294796	-0.214110047 Hartree
15	C1 Ryd(3p)	0.000418710	0.429007369 Hartree
16	C1 Ryd(4p)	0.000002310	1.929710280 Hartree
17	C1 Ryd(5p)	0.000000681	0.959029143 Hartree
18	C1 Ryd(3d)	0.000000000	1.266269685 Hartree
19	C1 Ryd(4d)	0.000000000	2.638085611 Hartree
20	C1 Ryd(3d)	0.000126287	1.125075114 Hartree
21	C1 Ryd(4d)	0.000028102	2.711203376 Hartree
22	C1 Ryd(3d)	0.001403656	1.704436682 Hartree
23	C1 Ryd(4d)	0.000002848	2.816847357 Hartree
24	C1 Ryd(3d)	0.000374098	1.662012643 Hartree
25	C1 Ryd(4d)	0.000004370	2.865643976 Hartree
26	C1 Ryd(3d)	0.000062005	1.305333273 Hartree
27	C1 Ryd(4d)	0.000037804	2.680923249 Hartree
28	H2 Val(1s)	0.429761216	-0.010292300 Hartree
29	H2 Ryd(2s)	0.000115916	0.445980543 Hartree
30	H2 Ryd(3s)	0.000002057	2.049621681 Hartree
31	H2 Ryd(2p)	0.000255021	1.652914612 Hartree
32	H2 Ryd(2p)	0.000346889	2.309309426 Hartree
33	H2 Ryd(2p)	0.000110798	1.841601018 Hartree
34	H3 Val(1s)	0.429761216	-0.010292300 Hartree
35	H3 Ryd(2s)	0.000115916	0.445980543 Hartree
36	H3 Ryd(3s)	0.000002057	2.049621681 Hartree
37	H3 Ryd(2p)	0.000255021	1.652914612 Hartree
38	H3 Ryd(2p)	0.000346889	2.309309426 Hartree
39	H3 Ryd(2p)	0.000110798	1.841601018 Hartree

Natural Hybrid Orbitals

Display Range		- / 78
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	0.999995434	-10.218122932 Hartree
2	LP(1)C1 s(33.96%)p1.94(66.03%)d0.00(0.01%)	0.999653397	-0.347590348 Hartree
3	LP(2)C1 s(0.00%)p1.00(99.98%)d0.00(0.02%)	0.999489959	-0.249150800 Hartree
4	BD(1)C1(H2) 1s(33.03%)p2.02(66.81%)d0.00(0.16%)	0.569838374	-0.136721258 Hartree
5	BD(1)H2(C1) 2s(99.92%)p0.00(0.08%)	0.430093103	-0.007408276 Hartree
6	BD(1)C1(H3) 1s(33.03%)p2.02(66.81%)d0.00(0.16%)	0.569838374	-0.136721258 Hartree
7	BD(1)H3(C1) 3s(99.92%)p0.00(0.08%)	0.430093103	-0.007408276 Hartree
8	RY(1)C1 s(38.16%)p0.50(19.26%)d1.12(42.59%)	0.000000668	2.393124225 Hartree
9	RY(2)C1 s(99.99%)p0.00(0.01%)d0.00(0.00%)	0.000000000	4.567764100 Hartree
10	RY(3)C1 s(99.99%)p0.00(0.01%)d0.00(0.00%)	0.000000000	16.209296479 Hartree
11	RY(4)C1 s(0.00%)p1.00(100.00%)	0.000000000	0.418722077 Hartree
12	RY(5)C1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	1.901403278 Hartree
13	RY(6)C1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.950648389 Hartree
14	RY(7)C1 s(0.00%)p1.00(100.00%)	0.000000000	0.516037137 Hartree
15	RY(8)C1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	2.504360288 Hartree
16	RY(9)C1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.925303608 Hartree
17	RY(10)C1 s(0.16%)p99.99(99.68%)d1.02(0.16%)	0.000000000	0.459948720 Hartree
18	RY(11)C1 s(31.46%)p2.18(68.54%)d0.00(0.00%)	0.000000000	2.538023056 Hartree
19	RY(12)C1 s(1.56%)p63.26(98.44%)d0.00(0.00%)	0.000000000	0.832870647 Hartree
20	RY(13)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.266269685 Hartree
21	RY(14)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	2.638085611 Hartree
22	RY(15)C1 s(0.00%)p1.00(0.01%)d99.99(99.99%)	0.000000000	1.125038785 Hartree
23	RY(16)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	2.711291560 Hartree
24	RY(17)C1 s(0.00%)p1.00(0.27%)d99.99(99.73%)	0.000000000	1.697096924 Hartree
25	RY(18)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	2.817087612 Hartree
26	RY(19)C1 s(23.24%)p0.49(11.45%)d2.81(65.31%)	0.000000000	2.319083573 Hartree
27	RY(20)C1 s(1.34%)p0.50(0.67%)d73.04(97.99%)	0.000000000	3.062182029 Hartree
28	RY(21)C1 s(2.37%)p0.50(1.19%)d40.62(96.44%)	0.000000000	1.301252398 Hartree
29	RY(22)C1 s(1.70%)p0.50(0.85%)d57.34(97.45%)	0.000000000	2.781160172 Hartree
30	RY(1)H2 s(0.00%)p1.00(100.00%)	0.000255021	1.652914612 Hartree
31	RY(2)H2 s(48.75%)p1.05(51.25%)	0.000196328	1.156707525 Hartree
32	RY(3)H2 s(19.56%)p4.11(80.44%)	0.000046684	1.838281512 Hartree
33	RY(4)H2 s(89.35%)p0.12(10.65%)	0.000000000	2.024189592 Hartree
34	RY(5)H2 s(42.42%)p1.36(57.58%)	0.000000761	1.624450014 Hartree
35	RY(1)H3 s(0.00%)p1.00(100.00%)	0.000255021	1.652914612 Hartree
36	RY(2)H3 s(48.75%)p1.05(51.25%)	0.000196328	1.156707525 Hartree
37	RY(3)H3 s(19.56%)p4.11(80.44%)	0.000046684	1.838281512 Hartree
38	RY(4)H3 s(89.35%)p0.12(10.65%)	0.000000000	2.024189594 Hartree
39	RY(5)H3 s(42.42%)p1.36(57.58%)	0.000000761	1.624450013 Hartree
40	CR(1)C1 s(100.00%)	0.999995867	-10.189122515 Hartree
41	LP(1)C1 s(33.96%)p1.94(66.03%)d0.00(0.01%)	0.547042380	-0.095955194 Hartree
42	LP(2)C1 s(0.00%)p1.00(99.98%)d0.00(0.02%)	0.452862327	-0.009283328 Hartree
43	BD(1)C1(H2) 1s(33.03%)p2.02(66.81%)d0.00(0.16%)	0.547042380	-0.095955194 Hartree
44	BD(1)H2(C1) 2s(99.92%)p0.00(0.08%)	0.452862327	-0.009283328 Hartree
45	BD(1)C1(H3) 1s(33.03%)p2.02(66.81%)d0.00(0.16%)	0.000000000	-0.046778939 Hartree
46	BD(1)H3(C1) 3s(99.92%)p0.00(0.08%)	0.000000000	0.984941764 Hartree
47	RY(1)C1 s(38.16%)p0.50(19.26%)d1.12(42.59%)	0.000002093	2.944012718 Hartree
48	RY(2)C1 s(99.99%)p0.00(0.01%)d0.00(0.00%)	0.000000000	1.826882850 Hartree
49	RY(3)C1 s(99.99%)p0.00(0.01%)d0.00(0.00%)	0.000000000	4.590477402 Hartree
50	RY(4)C1 s(0.00%)p1.00(100.00%)	0.000000000	16.322487524 Hartree
51	RY(5)C1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.488964988 Hartree
52	RY(6)C1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	1.970722668 Hartree
53	RY(7)C1 s(0.00%)p1.00(100.00%)	0.000000000	0.972245677 Hartree
54	RY(8)C1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.532931219 Hartree
55	RY(9)C1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	2.534380750 Hartree
56	RY(10)C1 s(0.16%)p99.99(99.68%)d1.02(0.16%)	0.000000000	0.929626371 Hartree
57	RY(11)C1 s(31.46%)p2.18(68.54%)d0.00(0.00%)	0.000000000	1.080588261 Hartree
58	RY(12)C1 s(1.56%)p63.26(98.44%)d0.00(0.00%)	0.000000000	2.138059491 Hartree
59	RY(13)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	0.945245181 Hartree
60	RY(14)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.340010993 Hartree
61	RY(15)C1 s(0.00%)p1.00(0.01%)d99.99(99.99%)	0.000000000	2.692769726 Hartree
62	RY(16)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.245398244 Hartree
63	RY(17)C1 s(0.00%)p1.00(0.27%)d99.99(99.73%)	0.000000000	2.813161631 Hartree
64	RY(18)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.756945846 Hartree
65	RY(19)C1 s(23.24%)p0.49(11.45%)d2.81(65.31%)	0.000000000	2.866212238 Hartree
66	RY(20)C1 s(1.34%)p0.50(0.67%)d73.04(97.99%)	0.000000000	2.046383467 Hartree
67	RY(21)C1 s(2.37%)p0.50(1.19%)d40.62(96.44%)	0.000000000	1.384454241 Hartree
68	RY(22)C1 s(1.70%)p0.50(0.85%)d57.34(97.45%)	0.000000000	2.712399710 Hartree
69	RY(1)H2 s(0.00%)p1.00(100.00%)	0.000095670	1.738200402 Hartree
70	RY(2)H2 s(48.75%)p1.05(51.25%)	0.000000000	2.166458719 Hartree
71	RY(3)H2 s(19.56%)p4.11(80.44%)	0.000000000	1.662973259 Hartree
72	RY(4)H2 s(89.35%)p0.12(10.65%)	0.000000643	1.042337044 Hartree
73	RY(5)H2 s(42.42%)p1.36(57.58%)	0.000000000	1.720695152 Hartree
74	RY(1)H3 s(0.00%)p1.00(100.00%)	0.000095670	1.738200402 Hartree
75	RY(2)H3 s(48.75%)p1.05(51.25%)	0.000000000	2.166458719 Hartree
76	RY(3)H3 s(19.56%)p4.11(80.44%)	0.000000000	1.662973259 Hartree
77	RY(4)H3 s(89.35%)p0.12(10.65%)	0.000000643	1.042337044 Hartree
78	RY(5)H3 s(42.42%)p1.36(57.58%)	0.000000000	1.720695152 Hartree

Natural Bond Orbitals

Display Range		- / 78
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	39	0.999995434	-10.218122932 Hartree
2	LP(1)C1	40	0.999653397	-0.347590348 Hartree
3	LP(2)C1	41	0.999489959	-0.249150800 Hartree
4	BD(1)C1-H2	42, 43	0.998281490	-0.539748345 Hartree
5	BD(1)C1-H3	44, 45	0.998281490	-0.539748345 Hartree
6	BD*(1)C1-H2		0.001649988	0.395618812 Hartree
7	BD*(1)C1-H3		0.001649988	0.395618812 Hartree
8	RY(1)C1	46	0.000000668	2.393124225 Hartree
9	RY(2)C1	47	0.000000000	4.567764100 Hartree
10	RY(3)C1	48	0.000000000	16.209296479 Hartree
11	RY(4)C1	49	0.000000000	0.418722077 Hartree
12	RY(5)C1	50	0.000000000	1.901403278 Hartree
13	RY(6)C1	51	0.000000000	0.950648389 Hartree
14	RY(7)C1	52	0.000000000	0.516037137 Hartree
15	RY(8)C1	53	0.000000000	2.504360288 Hartree
16	RY(9)C1	54	0.000000000	0.925303608 Hartree
17	RY(10)C1	55	0.000000000	0.459948720 Hartree
18	RY(11)C1	56	0.000000000	2.538023056 Hartree
19	RY(12)C1	57	0.000000000	0.832870647 Hartree
20	RY(13)C1	58	0.000000000	1.266269685 Hartree
21	RY(14)C1	59	0.000000000	2.638085611 Hartree
22	RY(15)C1	60	0.000000000	1.125038785 Hartree
23	RY(16)C1	61	0.000000000	2.711291560 Hartree
24	RY(17)C1	62	0.000000000	1.697096924 Hartree
25	RY(18)C1	63	0.000000000	2.817087612 Hartree
26	RY(19)C1	64	0.000000000	2.319083573 Hartree
27	RY(20)C1	65	0.000000000	3.062182029 Hartree
28	RY(21)C1	66	0.000000000	1.301252398 Hartree
29	RY(22)C1	67	0.000000000	2.781160172 Hartree
30	RY(1)H2	68	0.000255021	1.652914612 Hartree
31	RY(2)H2	69	0.000196328	1.156707525 Hartree
32	RY(3)H2	70	0.000046684	1.838281512 Hartree
33	RY(4)H2	71	0.000000000	2.024189592 Hartree
34	RY(5)H2	72	0.000000761	1.624450014 Hartree
35	RY(1)H3	73	0.000255021	1.652914612 Hartree
36	RY(2)H3	74	0.000196328	1.156707525 Hartree
37	RY(3)H3	75	0.000046684	1.838281512 Hartree
38	RY(4)H3	76	0.000000000	2.024189594 Hartree
39	RY(5)H3	77	0.000000761	1.624450013 Hartree
40	CR(1)C1	78	0.999995867	-10.189122515 Hartree
41	LP(1)C1	79	0.997688396	-0.523319694 Hartree
42	LP(2)C1	80	0.997688396	-0.523319694 Hartree
43	BD(1)C1-H2	81, 82	0.000000000	-0.046778939 Hartree
44	BD(1)C1-H3	83, 84	0.000000000	0.984941764 Hartree
45	BD*(1)C1-H2		0.002216310	0.418081172 Hartree
46	BD*(1)C1-H3		0.002216310	0.418081172 Hartree
47	RY(1)C1	85	0.000002093	2.944012718 Hartree
48	RY(2)C1	86	0.000000000	1.826882850 Hartree
49	RY(3)C1	87	0.000000000	4.590477402 Hartree
50	RY(4)C1	88	0.000000000	16.322487524 Hartree
51	RY(5)C1	89	0.000000000	0.488964988 Hartree
52	RY(6)C1	90	0.000000000	1.970722668 Hartree
53	RY(7)C1	91	0.000000000	0.972245677 Hartree
54	RY(8)C1	92	0.000000000	0.532931219 Hartree
55	RY(9)C1	93	0.000000000	2.534380750 Hartree
56	RY(10)C1	94	0.000000000	0.929626371 Hartree
57	RY(11)C1	95	0.000000000	1.080588261 Hartree
58	RY(12)C1	96	0.000000000	2.138059491 Hartree
59	RY(13)C1	97	0.000000000	0.945245181 Hartree
60	RY(14)C1	98	0.000000000	1.340010993 Hartree
61	RY(15)C1	99	0.000000000	2.692769726 Hartree
62	RY(16)C1	100	0.000000000	1.245398244 Hartree
63	RY(17)C1	101	0.000000000	2.813161631 Hartree
64	RY(18)C1	102	0.000000000	1.756945846 Hartree
65	RY(19)C1	103	0.000000000	2.866212238 Hartree
66	RY(20)C1	104	0.000000000	2.046383467 Hartree
67	RY(21)C1	105	0.000000000	1.384454241 Hartree
68	RY(22)C1	106	0.000000000	2.712399710 Hartree
69	RY(1)H2	107	0.000095670	1.738200402 Hartree
70	RY(2)H2	108	0.000000000	2.166458719 Hartree
71	RY(3)H2	109	0.000000000	1.662973259 Hartree
72	RY(4)H2	110	0.000000643	1.042337044 Hartree
73	RY(5)H2	111	0.000000000	1.720695152 Hartree
74	RY(1)H3	112	0.000095670	1.738200402 Hartree
75	RY(2)H3	113	0.000000000	2.166458719 Hartree
76	RY(3)H3	114	0.000000000	1.662973259 Hartree
77	RY(4)H3	115	0.000000643	1.042337044 Hartree
78	RY(5)H3	116	0.000000000	1.720695152 Hartree

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