WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C2H4Br(1+)
Symmetry	C2V
Basis	6-31G(d)
RB3LYP Energy	-2649.9891415 Hartree
Dipole Moment	3.7047 Debye
Server	batch (413714)
CPU time	2.7 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	22.2656047	0.74270062858
b	6.1759122	0.20600625650
c	5.1800935	0.17278932014

Atom	Symbol	Charge
1	C	-0.259669
2	C	-0.259669
3	Br	0.298516
4	H	0.305205
5	H	0.305205
6	H	0.305205
7	H	0.305205

Display Range		- / 68
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1	2	-483.19360 Hartree
2	A1	2	-62.15579 Hartree
3	A1	2	-56.67642 Hartree
4	B2	2	-56.67332 Hartree
5	B1	2	-56.67137 Hartree
6	A1	2	-10.50760 Hartree
7	B2	2	-10.50724 Hartree
8	A1	2	-8.86743 Hartree
9	A1	2	-6.82207 Hartree
10	B2	2	-6.81113 Hartree
11	B1	2	-6.80434 Hartree
12	A1	2	-2.93805 Hartree
13	B2	2	-2.93619 Hartree
14	B1	2	-2.93075 Hartree
15	A2	2	-2.92201 Hartree
16	A1	2	-2.92142 Hartree
17	A1	2	-1.12911 Hartree
18	A1	2	-0.95683 Hartree
19	B2	2	-0.87170 Hartree
20	B1	2	-0.74866 Hartree
21	A1	2	-0.71336 Hartree
22	A2	2	-0.63994 Hartree
23	A1	2	-0.62787 Hartree
24	B2	2	-0.57924 Hartree
25	B1	2	-0.53766 Hartree
26	A1	0	-0.29231 Hartree
27	B2	0	-0.27760 Hartree
28	A1	0	-0.11546 Hartree
29	B1	0	-0.09916 Hartree
30	B2	0	-0.07981 Hartree
31	A2	0	0.00982 Hartree
32	B2	0	0.01455 Hartree
33	A1	0	0.05869 Hartree
34	B1	0	0.16601 Hartree
35	A1	0	0.17814 Hartree
36	A1	0	0.19805 Hartree
37	A2	0	0.20065 Hartree
38	B2	0	0.24198 Hartree
39	A1	0	0.25954 Hartree
40	B1	0	0.27749 Hartree
41	B2	0	0.28981 Hartree
42	A1	0	0.30263 Hartree
43	B2	0	0.37968 Hartree
44	B1	0	0.42985 Hartree
45	B2	0	0.49980 Hartree
46	A1	0	0.55967 Hartree
47	A2	0	0.60270 Hartree
48	B1	0	0.61912 Hartree
49	B2	0	0.69764 Hartree
50	A1	0	0.70265 Hartree
51	A1	0	0.82228 Hartree
52	A2	0	0.92064 Hartree
53	B2	0	1.10082 Hartree
54	A1	0	1.28082 Hartree
55	A1	0	1.34589 Hartree
56	B1	0	1.36852 Hartree
57	A2	0	1.55108 Hartree
58	A1	0	1.65977 Hartree
59	B1	0	1.70872 Hartree
60	A1	0	1.84121 Hartree
61	B2	0	1.89133 Hartree
62	B2	0	2.03976 Hartree
63	A2	0	2.27241 Hartree
64	B2	0	2.30815 Hartree
65	A1	0	3.86910 Hartree
66	B2	0	4.02731 Hartree
67	A1	0	8.35518 Hartree
68	A1	0	72.96521 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.36154
2	C	-0.36154
3	Br	0.47678
4	H	0.31158
5	H	0.31158
6	H	0.31158
7	H	0.31158

Display Range		- / 68
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999993949	-10.507380924 Hartree
2	C1 Val(2s)	1.168281972	-0.522694291 Hartree
3	C1 Ryd(3s)	0.001967502	0.805475881 Hartree
4	C1 Ryd(4s)	0.000024445	3.944274104 Hartree
5	C1 Val(2p)	1.326336960	-0.364513125 Hartree
6	C1 Ryd(3p)	0.004179668	0.571751352 Hartree
7	C1 Val(2p)	1.109920274	-0.337956873 Hartree
8	C1 Ryd(3p)	0.002735127	0.300282822 Hartree
9	C1 Val(2p)	0.738563160	-0.404941941 Hartree
10	C1 Ryd(3p)	0.002316921	0.360506681 Hartree
11	C1 Ryd(3d)	0.001322426	1.875198798 Hartree
12	C1 Ryd(3d)	0.000444795	1.440205553 Hartree
13	C1 Ryd(3d)	0.001737673	1.581116123 Hartree
14	C1 Ryd(3d)	0.001669075	1.919570151 Hartree
15	C1 Ryd(3d)	0.002050138	1.762188658 Hartree
16	C2 Cor(1s)	1.999993949	-10.507380924 Hartree
17	C2 Val(2s)	1.168281972	-0.522694291 Hartree
18	C2 Ryd(3s)	0.001967502	0.805475881 Hartree
19	C2 Ryd(4s)	0.000024445	3.944274104 Hartree
20	C2 Val(2p)	1.326336960	-0.364513125 Hartree
21	C2 Ryd(3p)	0.004179668	0.571751352 Hartree
22	C2 Val(2p)	1.109920274	-0.337956873 Hartree
23	C2 Ryd(3p)	0.002735127	0.300282822 Hartree
24	C2 Val(2p)	0.738563160	-0.404941941 Hartree
25	C2 Ryd(3p)	0.002316921	0.360506681 Hartree
26	C2 Ryd(3d)	0.001322426	1.875198798 Hartree
27	C2 Ryd(3d)	0.000444795	1.440205553 Hartree
28	C2 Ryd(3d)	0.001737673	1.581116123 Hartree
29	C2 Ryd(3d)	0.001669075	1.919570151 Hartree
30	C2 Ryd(3d)	0.002050138	1.762188658 Hartree
31	Br3 Cor(2s)	1.999999950	-51.107963012 Hartree
32	Br3 Cor(1s)	2.000000000	-475.376415273 Hartree
33	Br3 Cor(3s)	1.999911988	-27.677323661 Hartree
34	Br3 Val(4s)	1.895113408	-1.008909695 Hartree
35	Br3 Ryd(5s)	0.001257431	0.479145152 Hartree
36	Br3 Ryd(6s)	0.000021632	1.551436642 Hartree
37	Br3 Ryd(7s)	0.000001620	24.127086336 Hartree
38	Br3 Ryd(8s)	0.000000141	56.614986360 Hartree
39	Br3 Cor(2p)	1.999999918	-24.951684218 Hartree
40	Br3 Cor(3p)	1.999997746	-38.523905670 Hartree
41	Br3 Val(4p)	1.984621202	-0.541515119 Hartree
42	Br3 Ryd(5p)	0.001391323	0.298924086 Hartree
43	Br3 Cor(2p)	1.999999921	-24.957560226 Hartree
44	Br3 Cor(3p)	1.999994578	-38.526687829 Hartree
45	Br3 Val(4p)	1.582680336	-0.522897488 Hartree
46	Br3 Ryd(5p)	0.000485622	0.307638393 Hartree
47	Br3 Cor(2p)	1.999999679	-24.966946368 Hartree
48	Br3 Cor(3p)	1.999985803	-38.531121889 Hartree
49	Br3 Val(4p)	1.040505626	-0.493622878 Hartree
50	Br3 Ryd(5p)	0.001545512	0.347450070 Hartree
51	Br3 Cor(3d)	1.999998444	-2.922010951 Hartree
52	Br3 Ryd(4d)	0.000319645	0.338750711 Hartree
53	Br3 Cor(3d)	1.999998096	-2.930775011 Hartree
54	Br3 Ryd(4d)	0.002713837	0.328371656 Hartree
55	Br3 Cor(3d)	1.999993813	-2.936205462 Hartree
56	Br3 Ryd(4d)	0.003886330	0.609282119 Hartree
57	Br3 Cor(3d)	1.999998144	-2.922014202 Hartree
58	Br3 Ryd(4d)	0.000362588	0.265634246 Hartree
59	Br3 Cor(3d)	1.999988387	-2.937463973 Hartree
60	Br3 Ryd(4d)	0.008445008	0.650092758 Hartree
61	H4 Val(1s)	0.687848264	-0.099198986 Hartree
62	H4 Ryd(2s)	0.000575261	0.369013415 Hartree
63	H5 Val(1s)	0.687848264	-0.099198986 Hartree
64	H5 Ryd(2s)	0.000575261	0.369013415 Hartree
65	H6 Val(1s)	0.687848264	-0.099198986 Hartree
66	H6 Ryd(2s)	0.000575261	0.369013415 Hartree
67	H7 Val(1s)	0.687848264	-0.099198986 Hartree
68	H7 Ryd(2s)	0.000575261	0.369013415 Hartree

Display Range		- / 68
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999993949	-10.507380924 Hartree
2	CR(1)C2 s(100.00%)	1.999993949	-10.507380924 Hartree
3	CR(1)Br3 s(100.00%)	1.999999950	-51.107963012 Hartree
4	CR(2)Br3 s(100.00%)	2.000000000	-475.376415273 Hartree
5	CR(3)Br3 s(100.00%)	1.999911988	-27.677323661 Hartree
6	CR(4)Br3 s(0.00%)p1.00(100.00%)	1.999999918	-24.951684218 Hartree
7	CR(5)Br3 s(0.00%)p1.00(100.00%)	1.999997746	-38.523905670 Hartree
8	CR(6)Br3 s(0.00%)p1.00(100.00%)	1.999999921	-24.957560226 Hartree
9	CR(7)Br3 s(0.00%)p1.00(100.00%)	1.999994578	-38.526687829 Hartree
10	CR(8)Br3 s(0.00%)p1.00(100.00%)	1.999999679	-24.966946368 Hartree
11	CR(9)Br3 s(0.00%)p1.00(100.00%)	1.999985803	-38.531121889 Hartree
12	CR(10)Br3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999998444	-2.922010951 Hartree
13	CR(11)Br3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999998096	-2.930775011 Hartree
14	CR(12)Br3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999993813	-2.936205462 Hartree
15	CR(13)Br3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999998144	-2.922014202 Hartree
16	CR(14)Br3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999988387	-2.937463973 Hartree
17	LP(1)Br3 s(90.26%)p0.11(9.74%)d0.00(0.00%)	1.998219008	-0.982853179 Hartree
18	LP(2)Br3 s(0.00%)p1.00(99.91%)d0.00(0.09%)	1.987370733	-0.542103514 Hartree
19	BD(1)C1(C2) 1s(31.29%)p2.19(68.59%)d0.00(0.13%)	0.998618858	-0.352890910 Hartree
20	BD(1)C2(C1) 2s(31.29%)p2.19(68.59%)d0.00(0.13%)	0.998618858	-0.352890910 Hartree
21	BD(1)C1(Br3) 1s(5.40%)p17.47(94.35%)d0.05(0.25%)	0.732371839	-0.426258229 Hartree
22	BD(1)Br3(C1) 3s(4.87%)p19.42(94.65%)d0.10(0.48%)	1.266233364	-0.516540905 Hartree
23	BD(1)C1(H6) 1s(31.71%)p2.15(68.19%)d0.00(0.09%)	1.311093592	-0.415339198 Hartree
24	BD(1)H6(C1) 6s(100.00%)	0.687845085	-0.097947111 Hartree
25	BD(1)C1(H7) 1s(31.71%)p2.15(68.19%)d0.00(0.09%)	1.311093592	-0.415339198 Hartree
26	BD(1)H7(C1) 7s(100.00%)	0.687845085	-0.097947111 Hartree
27	BD(1)C2(Br3) 2s(5.40%)p17.47(94.35%)d0.05(0.25%)	0.732371839	-0.426258229 Hartree
28	BD(1)Br3(C2) 3s(4.87%)p19.42(94.65%)d0.10(0.48%)	1.266233364	-0.516540905 Hartree
29	BD(1)C2(H4) 2s(31.71%)p2.15(68.19%)d0.00(0.09%)	1.311093592	-0.415339198 Hartree
30	BD(1)H4(C2) 4s(100.00%)	0.687845085	-0.097947111 Hartree
31	BD(1)C2(H5) 2s(31.71%)p2.15(68.19%)d0.00(0.09%)	1.311093592	-0.415339198 Hartree
32	BD(1)H5(C2) 5s(100.00%)	0.687845085	-0.097947111 Hartree
33	RY(1)C1 s(0.00%)p1.00(94.25%)d0.06(5.75%)	0.003527243	0.668812875 Hartree
34	RY(2)C1 s(23.81%)p2.31(54.91%)d0.89(21.27%)	0.003430885	0.680661591 Hartree
35	RY(3)C1 s(10.85%)p7.64(82.90%)d0.58(6.25%)	0.000781132	0.467881064 Hartree
36	RY(4)C1 s(0.00%)p1.00(0.15%)d99.99(99.85%)	0.000576771	1.651206129 Hartree
37	RY(5)C1 s(0.06%)p99.99(26.11%)d99.99(73.83%)	0.000040401	1.328693193 Hartree
38	RY(6)C1 s(18.76%)p0.55(10.26%)d3.78(70.98%)	0.000012114	1.521179277 Hartree
39	RY(7)C1 s(62.14%)p0.32(19.68%)d0.29(18.18%)	0.000003115	2.106503759 Hartree
40	RY(8)C1 s(70.18%)p0.03(1.81%)d0.40(28.01%)	0.000000175	2.882395958 Hartree
41	RY(9)C1 s(14.07%)p0.35(4.93%)d5.75(81.00%)	0.000000407	1.670499119 Hartree
42	RY(10)C1 s(0.00%)p1.00(5.68%)d16.61(94.32%)	0.000000012	1.562458460 Hartree
43	RY(1)C2 s(0.00%)p1.00(94.25%)d0.06(5.75%)	0.003527243	0.668812875 Hartree
44	RY(2)C2 s(23.81%)p2.31(54.91%)d0.89(21.27%)	0.003430885	0.680661591 Hartree
45	RY(3)C2 s(10.85%)p7.64(82.90%)d0.58(6.25%)	0.000781132	0.467881064 Hartree
46	RY(4)C2 s(0.00%)p1.00(0.15%)d99.99(99.85%)	0.000576771	1.651206129 Hartree
47	RY(5)C2 s(0.06%)p99.99(26.11%)d99.99(73.83%)	0.000040401	1.328693193 Hartree
48	RY(6)C2 s(18.76%)p0.55(10.26%)d3.78(70.98%)	0.000012114	1.521179276 Hartree
49	RY(7)C2 s(62.14%)p0.32(19.68%)d0.29(18.18%)	0.000003115	2.106503753 Hartree
50	RY(8)C2 s(70.18%)p0.03(1.81%)d0.40(28.01%)	0.000000175	2.882395974 Hartree
51	RY(9)C2 s(14.07%)p0.35(4.93%)d5.75(81.00%)	0.000000407	1.670499111 Hartree
52	RY(10)C2 s(0.00%)p1.00(5.68%)d16.61(94.32%)	0.000000012	1.562458460 Hartree
53	RY(1)Br3 s(18.04%)p1.28(23.07%)d3.27(58.89%)	0.002845251	0.226966444 Hartree
54	RY(2)Br3 s(0.00%)p1.00(34.71%)d1.88(65.29%)	0.001355551	0.267909267 Hartree
55	RY(3)Br3 s(0.00%)p1.00(58.50%)d0.71(41.50%)	0.000640588	0.320973256 Hartree
56	RY(4)Br3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000319645	0.338750711 Hartree
57	RY(5)Br3 s(65.06%)p0.06(3.63%)d0.48(31.30%)	0.000114992	1.094726037 Hartree
58	RY(6)Br3 s(73.32%)p0.31(22.62%)d0.06(4.06%)	0.000013747	2.842138912 Hartree
59	RY(7)Br3 s(0.00%)p1.00(41.74%)d1.40(58.26%)	0.000002751	0.593896090 Hartree
60	RY(8)Br3 s(65.78%)p0.20(12.96%)d0.32(21.27%)	0.000000589	8.154867334 Hartree
61	RY(9)Br3 s(33.51%)p0.01(0.20%)d1.98(66.30%)	0.000001320	9.510670261 Hartree
62	RY(10)Br3 s(89.67%)p0.10(9.26%)d0.01(1.07%)	0.000000082	46.905680008 Hartree
63	RY(11)Br3 s(0.00%)p1.00(65.39%)d0.53(34.61%)	0.000000078	0.359974870 Hartree
64	RY(12)Br3 s(54.63%)p0.53(28.99%)d0.30(16.39%)	0.000000196	15.293338664 Hartree
65	RY(1)H4 s(100.00%)	0.000578440	0.367761540 Hartree
66	RY(1)H5 s(100.00%)	0.000578440	0.367761540 Hartree
67	RY(1)H6 s(100.00%)	0.000578440	0.367761540 Hartree
68	RY(1)H7 s(100.00%)	0.000578440	0.367761540 Hartree

Display Range		- / 68
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1	1.999993949	-10.507380924 Hartree
2	CR(1)C2	2	1.999993949	-10.507380924 Hartree
3	CR(1)Br3	3	1.999999950	-51.107963012 Hartree
4	CR(2)Br3	4	2.000000000	-475.376415273 Hartree
5	CR(3)Br3	5	1.999911988	-27.677323661 Hartree
6	CR(4)Br3	6	1.999999918	-24.951684218 Hartree
7	CR(5)Br3	7	1.999997746	-38.523905670 Hartree
8	CR(6)Br3	8	1.999999921	-24.957560226 Hartree
9	CR(7)Br3	9	1.999994578	-38.526687829 Hartree
10	CR(8)Br3	10	1.999999679	-24.966946368 Hartree
11	CR(9)Br3	11	1.999985803	-38.531121889 Hartree
12	CR(10)Br3	12	1.999998444	-2.922010951 Hartree
13	CR(11)Br3	13	1.999998096	-2.930775011 Hartree
14	CR(12)Br3	14	1.999993813	-2.936205462 Hartree
15	CR(13)Br3	15	1.999998144	-2.922014202 Hartree
16	CR(14)Br3	16	1.999988387	-2.937463973 Hartree
17	LP(1)Br3	17	1.998219008	-0.982853179 Hartree
18	LP(2)Br3	18	1.987370733	-0.542103514 Hartree
19	BD(1)C1-C2	19, 20	1.996749958	-0.870156259 Hartree
20	BD(1)C1-Br3	21, 22	1.936960280	-0.677464371 Hartree
21	BD(1)C1-H6	23, 24	1.989900635	-0.763304578 Hartree
22	BD(1)C1-H7	25, 26	1.989900635	-0.763304578 Hartree
23	BD(1)C2-Br3	27, 28	1.936960280	-0.677464371 Hartree
24	BD(1)C2-H4	29, 30	1.989900635	-0.763304578 Hartree
25	BD(1)C2-H5	31, 32	1.989900635	-0.763304578 Hartree
26	BD*(1)C1-C2		0.000487758	0.164374440 Hartree
27	BD*(1)C1-Br3		0.061644923	-0.265334764 Hartree
28	BD*(1)C1-H6		0.009038043	0.250018269 Hartree
29	BD*(1)C1-H7		0.009038043	0.250018269 Hartree
30	BD*(1)C2-Br3		0.061644923	-0.265334764 Hartree
31	BD*(1)C2-H4		0.009038043	0.250018269 Hartree
32	BD*(1)C2-H5		0.009038043	0.250018269 Hartree
33	RY(1)C1	33	0.003527243	0.668812875 Hartree
34	RY(2)C1	34	0.003430885	0.680661591 Hartree
35	RY(3)C1	35	0.000781132	0.467881064 Hartree
36	RY(4)C1	36	0.000576771	1.651206129 Hartree
37	RY(5)C1	37	0.000040401	1.328693193 Hartree
38	RY(6)C1	38	0.000012114	1.521179277 Hartree
39	RY(7)C1	39	0.000003115	2.106503759 Hartree
40	RY(8)C1	40	0.000000175	2.882395958 Hartree
41	RY(9)C1	41	0.000000407	1.670499119 Hartree
42	RY(10)C1	42	0.000000012	1.562458460 Hartree
43	RY(1)C2	43	0.003527243	0.668812875 Hartree
44	RY(2)C2	44	0.003430885	0.680661591 Hartree
45	RY(3)C2	45	0.000781132	0.467881064 Hartree
46	RY(4)C2	46	0.000576771	1.651206129 Hartree
47	RY(5)C2	47	0.000040401	1.328693193 Hartree
48	RY(6)C2	48	0.000012114	1.521179276 Hartree
49	RY(7)C2	49	0.000003115	2.106503753 Hartree
50	RY(8)C2	50	0.000000175	2.882395974 Hartree
51	RY(9)C2	51	0.000000407	1.670499111 Hartree
52	RY(10)C2	52	0.000000012	1.562458460 Hartree
53	RY(1)Br3	53	0.002845251	0.226966444 Hartree
54	RY(2)Br3	54	0.001355551	0.267909267 Hartree
55	RY(3)Br3	55	0.000640588	0.320973256 Hartree
56	RY(4)Br3	56	0.000319645	0.338750711 Hartree
57	RY(5)Br3	57	0.000114992	1.094726037 Hartree
58	RY(6)Br3	58	0.000013747	2.842138912 Hartree
59	RY(7)Br3	59	0.000002751	0.593896090 Hartree
60	RY(8)Br3	60	0.000000589	8.154867334 Hartree
61	RY(9)Br3	61	0.000001320	9.510670261 Hartree
62	RY(10)Br3	62	0.000000082	46.905680008 Hartree
63	RY(11)Br3	63	0.000000078	0.359974870 Hartree
64	RY(12)Br3	64	0.000000196	15.293338664 Hartree
65	RY(1)H4	65	0.000578440	0.367761540 Hartree
66	RY(1)H5	66	0.000578440	0.367761540 Hartree
67	RY(1)H6	67	0.000578440	0.367761540 Hartree
68	RY(1)H7	68	0.000578440	0.367761540 Hartree

IF YOU BELIEVE CERTAIN WORDS, YOU BELIEVE THEIR HIDDEN ARGUMENTS. WHEN YOU BELIEVE SOMETHING IS RIGHT OR WRONG, TRUE OR FALSE, YOU BELIEVE THE ASSUMPTIONS IN THE WORDS WHICH EXPRESS THE ARGUMENTS. SUCH ASSUMPTIONS ARE OFTEN FULL OF HOLES, BUT REMAIN MOST PRECIOUS TO THE CONVINCED. -- THE OPEN-ENDED PROOF FROM THE PANOPLIA PROPHETICA CHILDREN OF DUNE BY FRANK HERBERT