WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)
Method	B3LYP
Stoichiometry	CH4N(1+)
Symmetry	C2V
Basis	6-311+G(2d,p)
RB3LYP Energy	-95.0071760806 Hartree
Dipole Moment	0.4141 Debye
Server	class (389490)
CPU time	70.6 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	152.8640963	5.09899739706
b	31.5415556	1.05211304549
c	26.1465489	0.87215499264

Atom	Symbol	Charge
1	C	0.045294
2	N	-0.083007
3	H	0.308912
4	H	0.308912
5	H	0.209944
6	H	0.209944

					Show all
Orbital	Symmetry	Occupancy	Spin	Energy ()	Actions
1	A1	2	-	-14.66343
2	A1	2	-	-10.52747
3	A1	2	-	-1.25131
4	A1	2	-	-0.954
5	B2	2	-	-0.85097
6	A1	2	-	-0.79247
7	B2	2	-	-0.68245
8	B1	2	-	-0.65839
9	B1	0	-	-0.32537
10	A1	0	-	-0.20088
11	B2	0	-	-0.16311
12	A1	0	-	-0.14861
13	B1	0	-	-0.10746
14	A1	0	-	-0.09106
15	A1	0	-	-0.07661
16	B2	0	-	-0.07423
17	B2	0	-	-0.04226
18	B1	0	-	-0.02628
19	A1	0	-	-0.02448
20	A1	0	-	0.02983
21	A1	0	-	0.06808
22	B2	0	-	0.07469
23	A1	0	-	0.22212
24	B2	0	-	0.23981
25	A1	0	-	0.28844
26	B1	0	-	0.29025
27	A2	0	-	0.29622
28	A1	0	-	0.30465
29	B2	0	-	0.32826
30	A1	0	-	0.42448
31	B2	0	-	0.4673
32	B1	0	-	0.48072
33	A1	0	-	0.50546
34	B1	0	-	0.54582
35	A1	0	-	0.64071
36	A2	0	-	0.65443
37	B2	0	-	0.66138
38	B2	0	-	0.78345
39	A1	0	-	0.78533
40	A1	0	-	0.99748
41	B2	0	-	1.08249
42	B1	0	-	1.15574
43	A1	0	-	1.17128
44	B2	0	-	1.39743
45	B1	0	-	1.42473
46	A2	0	-	1.43383
47	A1	0	-	1.43905
48	B1	0	-	1.51535
49	B2	0	-	1.71298
50	A1	0	-	1.79547
51	A2	0	-	1.85542
52	A1	0	-	1.86091
53	A1	0	-	2.02495
54	B2	0	-	2.04046
55	B2	0	-	2.25835
56	B2	0	-	2.3407
57	A1	0	-	2.40553
58	A1	0	-	2.45397
59	B1	0	-	2.47024
60	A1	0	-	2.58892
61	B2	0	-	2.75322
62	A2	0	-	2.91452
63	B1	0	-	2.94685
64	A1	0	-	3.02461
65	A1	0	-	3.10435
66	B2	0	-	3.17401
67	A1	0	-	3.54611
68	B1	0	-	3.54991
69	B2	0	-	3.78645
70	A2	0	-	4.50325
71	B2	0	-	4.51806
72	A1	0	-	4.59813
73	B1	0	-	4.61627
74	A1	0	-	4.79631
75	B2	0	-	5.04996
76	A1	0	-	5.30072
77	A1	0	-	23.67423
78	A1	0	-	35.27028
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	0.19255
2	N	-0.55278
3	H	0.44558
4	H	0.44558
5	H	0.23453
6	H	0.23453

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	C1 Cor(1S)	1.999504452	-	-10.397030197
2	C1 Val(2S)	1.074201264	-	-0.545157544
3	C1 Ryd(3S)	0.006683635	-	0.328829252
4	C1 Ryd(4S)	0.000141406	-	1.181443831
5	C1 Ryd(5S)	0.000000575	-	21.694320784
6	C1 Val(2p)	0.587104655	-	-0.401523776
7	C1 Ryd(3p)	0.000145719	-	0.367193079
8	C1 Ryd(4p)	0.000008806	-	0.964156115
9	C1 Ryd(5p)	0.000035903	-	1.326583792
10	C1 Val(2p)	1.204909812	-	-0.359329701
11	C1 Ryd(3p)	0.004875390	-	0.762730629
12	C1 Ryd(4p)	0.000128710	-	0.835889453
13	C1 Ryd(5p)	0.000002385	-	1.771880826
14	C1 Val(2p)	0.920662850	-	-0.316524318
15	C1 Ryd(3p)	0.005393415	-	0.419803616
16	C1 Ryd(4p)	0.000195826	-	0.959024488
17	C1 Ryd(5p)	0.000025967	-	1.537273075
18	C1 Ryd(4d)	0.000000000	-	2.441527296
19	C1 Ryd(3d)	0.000000000	-	1.169663990
20	C1 Ryd(4d)	0.000915268	-	2.516771151
21	C1 Ryd(3d)	0.000054864	-	1.501067923
22	C1 Ryd(4d)	0.000843286	-	3.098113707
23	C1 Ryd(3d)	0.000049689	-	2.068651762
24	C1 Ryd(4d)	0.000546490	-	2.727796744
25	C1 Ryd(3d)	0.000034701	-	1.811376491
26	C1 Ryd(4d)	0.000949016	-	3.070500500
27	C1 Ryd(3d)	0.000039847	-	2.019658237
28	N2 Cor(1S)	1.999416383	-	-14.485102116
29	N2 Val(2S)	1.327870897	-	-0.885016086
30	N2 Ryd(3S)	0.001774473	-	0.494037187
31	N2 Ryd(4S)	0.000044902	-	1.766581522
32	N2 Ryd(5S)	0.000000185	-	33.932747873
33	N2 Val(2p)	1.408919615	-	-0.549141218
34	N2 Ryd(3p)	0.000231566	-	0.302632607
35	N2 Ryd(4p)	0.000000505	-	0.383531429
36	N2 Ryd(5p)	0.000002543	-	3.286575802
37	N2 Val(2p)	1.440662892	-	-0.535539178
38	N2 Ryd(4p)	0.001794362	-	0.613394976
39	N2 Ryd(3p)	0.000020567	-	0.243919655
40	N2 Ryd(5p)	0.000009744	-	4.086171971
41	N2 Val(2p)	1.360549298	-	-0.556587600
42	N2 Ryd(4p)	0.001492270	-	0.389574323
43	N2 Ryd(3p)	0.000059295	-	0.304954164
44	N2 Ryd(5p)	0.000052964	-	4.275188533
45	N2 Ryd(3d)	0.000000000	-	0.820369597
46	N2 Ryd(4d)	0.000000000	-	4.207106485
47	N2 Ryd(3d)	0.001567800	-	0.937043041
48	N2 Ryd(4d)	0.000003715	-	4.324184685
49	N2 Ryd(3d)	0.001363472	-	1.350457095
50	N2 Ryd(4d)	0.000304410	-	4.633252127
51	N2 Ryd(3d)	0.002462486	-	1.134785734
52	N2 Ryd(4d)	0.000014780	-	4.439609791
53	N2 Ryd(3d)	0.004154005	-	1.584685120
54	N2 Ryd(4d)	0.000005262	-	4.616043165
55	H3 Val(1S)	0.552721869	-	-0.174849029
56	H3 Ryd(2S)	0.000583791	-	0.801240702
57	H3 Ryd(3S)	0.000158031	-	1.538684792
58	H3 Ryd(2p)	0.000438675	-	1.559282286
59	H3 Ryd(2p)	0.000311051	-	2.350122624
60	H3 Ryd(2p)	0.000203915	-	2.057442408
61	H4 Val(1S)	0.552721869	-	-0.174849029
62	H4 Ryd(2S)	0.000583791	-	0.801240702
63	H4 Ryd(3S)	0.000158031	-	1.538684792
64	H4 Ryd(2p)	0.000438675	-	1.559282286
65	H4 Ryd(2p)	0.000311051	-	2.350122624
66	H4 Ryd(2p)	0.000203915	-	2.057442408
67	H5 Val(1S)	0.764243532	-	-0.240843096
68	H5 Ryd(2S)	0.000357336	-	0.520441505
69	H5 Ryd(3S)	0.000069244	-	1.671300923
70	H5 Ryd(2p)	0.000065846	-	1.409862852
71	H5 Ryd(2p)	0.000509548	-	2.206739279
72	H5 Ryd(2p)	0.000221000	-	1.957048366
73	H6 Val(1S)	0.764243532	-	-0.240843096
74	H6 Ryd(2S)	0.000357336	-	0.520441505
75	H6 Ryd(3S)	0.000069244	-	1.671300923
76	H6 Ryd(2p)	0.000065846	-	1.409862852
77	H6 Ryd(2p)	0.000509548	-	2.206739279
78	H6 Ryd(2p)	0.000221000	-	1.957048366

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	BD(1)C1(N2) 1s(33.84%)p1.95(66.05%)d0.00(0.11%)	0.756358208	-	-0.270841308
2	BD(1)N2(C1) 2s(41.31%)p1.41(58.37%)d0.01(0.31%)	1.243495266	-	-0.637150556
3	BD(2)C1(N2) 1s(0.00%)p1.00(99.84%)d0.00(0.16%)	0.588265214	-	-0.399947037
4	BD(2)N2(C1) 2s(0.00%)p1.00(99.89%)d0.00(0.11%)	1.410725744	-	-0.549609902
5	BD(1)C1(H5) 1s(33.35%)p2.00(66.61%)d0.00(0.05%)	1.228103122	-	-0.457622757
6	BD(1)H5(C1) 5s(99.92%)p0.00(0.08%)	0.764863208	-	-0.238585811
7	BD(1)C1(H6) 1s(33.35%)p2.00(66.61%)d0.00(0.05%)	1.228103122	-	-0.457622757
8	BD(1)H6(C1) 6s(99.92%)p0.00(0.08%)	0.764863208	-	-0.238585811
9	BD(1)N2(H3) 2s(29.30%)p2.41(70.56%)d0.00(0.14%)	1.448200926	-	-0.662023959
10	BD(1)H3(N2) 3s(99.95%)p0.00(0.05%)	0.553014994	-	-0.170036617
11	BD(1)N2(H4) 2s(29.30%)p2.41(70.56%)d0.00(0.14%)	1.448200926	-	-0.662023959
12	BD(1)H4(N2) 4s(99.95%)p0.00(0.05%)	0.553014994	-	-0.170036617
13	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999504562	-	-10.397199846
14	CR(1)N2 s(100.00%)p0.00(0.00%)	1.999416763	-	-14.485636283
15	RY*(1)C1 s(0.00%)p1.00(87.60%)d0.14(12.40%)	0.004065269	-	0.871123453
16	RY*(2)C1 s(38.61%)p1.56(60.26%)d0.03(1.13%)	0.002928334	-	0.732081470
17	RY*(3)C1 s(37.52%)p1.30(48.68%)d0.37(13.79%)	0.000121772	-	0.716327576
18	RY*(4)C1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	-0.000000000	-	0.369869624
19	RY*(5)C1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	-0.000000000	-	0.964083075
20	RY*(6)C1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	-0.000000000	-	1.326516706
21	RY*(7)C1 s(70.29%)p0.23(15.97%)d0.20(13.74%)	0.000000567	-	0.896561849
22	RY*(8)C1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	-0.000000000	-	1.001168520
23	RY*(9)C1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	-0.000000000	-	1.766361583
24	RY*(10)C1 s(99.81%)p0.00(0.11%)d0.00(0.07%)	0.000000004	-	22.207099399
25	RY*(11)C1 s(34.86%)p1.52(53.01%)d0.35(12.13%)	0.000000432	-	0.845409154
26	RY*(12)C1 s(1.37%)p71.36(98.10%)d0.38(0.53%)	0.000000115	-	1.703968922
27	RY*(13)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	-	2.441527296
28	RY*(14)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	-	1.169663990
29	RY*(15)C1 s(0.00%)p1.00(0.16%)d99.99(99.84%)	0.000000000	-	2.513064322
30	RY*(16)C1 s(0.00%)p0.00(0.01%)d1.00(99.99%)	-0.000000000	-	1.500661592
31	RY*(17)C1 s(0.00%)p1.00(12.35%)d7.10(87.65%)	-0.000000000	-	2.818451138
32	RY*(18)C1 s(0.00%)p1.00(0.09%)d99.99(99.91%)	0.000000000	-	2.083272524
33	RY*(19)C1 s(0.53%)p0.76(0.40%)d99.99(99.07%)	0.000001116	-	2.725395888
34	RY*(20)C1 s(0.00%)p1.00(12.36%)d7.09(87.64%)	0.000000503	-	1.658528401
35	RY*(21)C1 s(16.31%)p0.72(11.69%)d4.42(72.00%)	0.000001170	-	2.246197770
36	RY*(22)C1 s(0.16%)p0.66(0.11%)d99.99(99.73%)	0.000000420	-	1.980590659
37	RY*(1)N2 s(0.00%)p1.00(84.40%)d0.18(15.60%)	0.001837027	-	1.280455650
38	RY*(2)N2 s(32.58%)p1.93(63.01%)d0.14(4.41%)	0.000776429	-	0.955993307
39	RY*(3)N2 s(22.70%)p0.54(12.25%)d2.87(65.05%)	0.000102859	-	1.198171462
40	RY*(4)N2 s(32.52%)p0.67(21.68%)d1.41(45.80%)	0.000022452	-	1.281029691
41	RY*(5)N2 s(0.00%)p1.00(100.00%)	-0.000000000	-	0.383545842
42	RY*(6)N2 s(0.00%)p1.00(100.00%)	-0.000000000	-	3.286597621
43	RY*(7)N2 s(32.85%)p0.97(31.93%)d1.07(35.23%)	-0.000000000	-	0.896673000
44	RY*(8)N2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	-0.000000000	-	0.219710216
45	RY*(9)N2 s(0.00%)p1.00(100.00%)	-0.000000000	-	4.101316899
46	RY*(10)N2 s(65.71%)p0.06(3.75%)d0.46(30.54%)	0.000000000	-	1.931219682
47	RY*(11)N2 s(2.24%)p41.03(91.92%)d2.61(5.84%)	0.000000000	-	0.322233874
48	RY*(12)N2 s(10.47%)p7.21(75.43%)d1.35(14.10%)	-0.000000000	-	3.105164378
49	RY*(13)N2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	-	0.820369597
50	RY*(14)N2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	-	4.207106485
51	RY*(15)N2 s(0.00%)p1.00(0.11%)d99.99(99.89%)	0.000000000	-	0.936527839
52	RY*(16)N2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	-	4.324191550
53	RY*(17)N2 s(0.00%)p1.00(0.11%)d99.99(99.89%)	0.000000000	-	1.340531232
54	RY*(18)N2 s(0.00%)p1.00(15.59%)d5.41(84.41%)	-0.000000000	-	3.983743252
55	RY*(19)N2 s(99.86%)p0.00(0.03%)d0.00(0.11%)	-0.000000000	-	34.063504511
56	RY*(20)N2 s(0.32%)p0.05(0.02%)d99.99(99.66%)	-0.000000000	-	4.542623410
57	RY*(21)N2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	-	0.303573396
58	RY*(22)N2 s(0.85%)p0.47(0.39%)d99.99(98.76%)	0.000000000	-	4.627622450
59	RY*(1)H3 s(84.09%)p0.19(15.91%)	0.000686688	-	0.892446976
60	RY*(2)H3 s(0.00%)p1.00(100.00%)	0.000438675	-	1.559282286
61	RY*(3)H3 s(79.37%)p0.26(20.63%)	0.000193470	-	1.958713040
62	RY*(4)H3 s(16.86%)p4.93(83.14%)	0.000052869	-	1.724146067
63	RY*(5)H3 s(19.73%)p4.07(80.27%)	0.000030637	-	2.167372031
64	RY*(1)H4 s(84.09%)p0.19(15.91%)	0.000686688	-	0.892446976
65	RY*(2)H4 s(0.00%)p1.00(100.00%)	0.000438675	-	1.559282286
66	RY*(3)H4 s(79.37%)p0.26(20.63%)	0.000193470	-	1.958713040
67	RY*(4)H4 s(16.86%)p4.93(83.14%)	0.000052869	-	1.724146067
68	RY*(5)H4 s(19.73%)p4.07(80.27%)	0.000030637	-	2.167372031
69	RY*(1)H5 s(94.38%)p0.06(5.62%)	0.000378621	-	0.572966624
70	RY*(2)H5 s(19.28%)p4.19(80.72%)	0.000092379	-	2.262443697
71	RY*(3)H5 s(0.00%)p1.00(100.00%)	0.000065846	-	1.409862852
72	RY*(4)H5 s(80.28%)p0.25(19.72%)	0.000064564	-	1.686687170
73	RY*(5)H5 s(6.13%)p15.30(93.87%)	0.000001887	-	1.831175298
74	RY*(1)H6 s(94.38%)p0.06(5.62%)	0.000378621	-	0.572966624
75	RY*(2)H6 s(19.28%)p4.19(80.72%)	0.000092379	-	2.262443696
76	RY*(3)H6 s(0.00%)p1.00(100.00%)	0.000065846	-	1.409862852
77	RY*(4)H6 s(80.28%)p0.25(19.72%)	0.000064564	-	1.686687170
78	RY*(5)H6 s(6.13%)p15.30(93.87%)	0.000001887	-	1.831175298

					Show all
Orbital	Description	NHOs	Occupancy	Spin	Energy ()	Actions
1	BD(1)C1-N2	241, 242	1.998878681	-	-1.226284954
2	BD(2)C1-N2	243, 244	1.998990959	-	-0.657303348
3	BD(1)C1-H5	245, 246	1.985833725	-	-0.826575761
4	BD(1)C1-H6	247, 248	1.985833725	-	-0.826575761
5	BD(1)N2-H3	249, 250	1.988694451	-	-0.961327437
6	BD(1)N2-H4	251, 252	1.988694452	-	-0.961327437
7	CR(1)C1	253	1.999504562	-	-10.397199846
8	CR(1)N2	254	1.999416763	-	-14.485636283
9	RY*(1)C1	255	0.004065269	-	0.871123453
10	RY*(2)C1	256	0.002928334	-	0.732081470
11	RY*(3)C1	257	0.000121772	-	0.716327576
12	RY*(4)C1	258	-0.000000000	-	0.369869624
13	RY*(5)C1	259	-0.000000000	-	0.964083075
14	RY*(6)C1	260	-0.000000000	-	1.326516706
15	RY*(7)C1	261	0.000000567	-	0.896561849
16	RY*(8)C1	262	-0.000000000	-	1.001168520
17	RY*(9)C1	263	-0.000000000	-	1.766361583
18	RY*(10)C1	264	0.000000004	-	22.207099399
19	RY*(11)C1	265	0.000000432	-	0.845409154
20	RY*(12)C1	266	0.000000115	-	1.703968922
21	RY*(13)C1	267	0.000000000	-	2.441527296
22	RY*(14)C1	268	0.000000000	-	1.169663990
23	RY*(15)C1	269	0.000000000	-	2.513064322
24	RY*(16)C1	270	-0.000000000	-	1.500661592
25	RY*(17)C1	271	-0.000000000	-	2.818451138
26	RY*(18)C1	272	0.000000000	-	2.083272524
27	RY*(19)C1	273	0.000001116	-	2.725395888
28	RY*(20)C1	274	0.000000503	-	1.658528401
29	RY*(21)C1	275	0.000001170	-	2.246197770
30	RY*(22)C1	276	0.000000420	-	1.980590659
31	RY*(1)N2	277	0.001837027	-	1.280455650
32	RY*(2)N2	278	0.000776429	-	0.955993307
33	RY*(3)N2	279	0.000102859	-	1.198171462
34	RY*(4)N2	280	0.000022452	-	1.281029691
35	RY*(5)N2	281	-0.000000000	-	0.383545842
36	RY*(6)N2	282	-0.000000000	-	3.286597621
37	RY*(7)N2	283	-0.000000000	-	0.896673000
38	RY*(8)N2	284	-0.000000000	-	0.219710216
39	RY*(9)N2	285	-0.000000000	-	4.101316899
40	RY*(10)N2	286	0.000000000	-	1.931219682
41	RY*(11)N2	287	0.000000000	-	0.322233874
42	RY*(12)N2	288	-0.000000000	-	3.105164378
43	RY*(13)N2	289	0.000000000	-	0.820369597
44	RY*(14)N2	290	0.000000000	-	4.207106485
45	RY*(15)N2	291	0.000000000	-	0.936527839
46	RY*(16)N2	292	0.000000000	-	4.324191550
47	RY*(17)N2	293	0.000000000	-	1.340531232
48	RY*(18)N2	294	-0.000000000	-	3.983743252
49	RY*(19)N2	295	-0.000000000	-	34.063504511
50	RY*(20)N2	296	-0.000000000	-	4.542623410
51	RY*(21)N2	297	0.000000000	-	0.303573396
52	RY*(22)N2	298	0.000000000	-	4.627622450
53	RY*(1)H3	299	0.000686688	-	0.892446976
54	RY*(2)H3	300	0.000438675	-	1.559282286
55	RY*(3)H3	301	0.000193470	-	1.958713040
56	RY*(4)H3	302	0.000052869	-	1.724146067
57	RY*(5)H3	303	0.000030637	-	2.167372031
58	RY*(1)H4	304	0.000686688	-	0.892446976
59	RY*(2)H4	305	0.000438675	-	1.559282286
60	RY*(3)H4	306	0.000193470	-	1.958713040
61	RY*(4)H4	307	0.000052869	-	1.724146067
62	RY*(5)H4	308	0.000030637	-	2.167372031
63	RY*(1)H5	309	0.000378621	-	0.572966624
64	RY*(2)H5	310	0.000092379	-	2.262443697
65	RY*(3)H5	311	0.000065846	-	1.409862852
66	RY*(4)H5	312	0.000064564	-	1.686687170
67	RY*(5)H5	313	0.000001887	-	1.831175298
68	RY*(1)H6	314	0.000378621	-	0.572966624
69	RY*(2)H6	315	0.000092379	-	2.262443696
70	RY*(3)H6	316	0.000065846	-	1.409862852
71	RY*(4)H6	317	0.000064564	-	1.686687170
72	RY*(5)H6	318	0.000001887	-	1.831175298
73	BD*(1)C1-N2		0.000974792	-	0.318293091
74	BD*(2)C1-N2		-0.000000000	-	-0.292253592
75	BD*(1)C1-H5		0.007132605	-	0.130367193
76	BD*(1)C1-H6		0.007132605	-	0.130367193
77	BD*(1)N2-H3		0.012521468	-	0.129266861
78	BD*(1)N2-H4		0.012521468	-	0.129266861

The earth never tires, The earth is rude, silent, incomprehensible at first, Nature is rude and incomprehensible at first, Be not discouraged, keep on, There are divine things well envelop'd, I swear to you there are divine things more beautiful than words can tell. -- Walt Whitman