WebMO Job Summary

395482: CH4N(+1) methaniminium, Natural Bond Orbitals - Gaussian

Calculated Quantities

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Overview

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 (397055)
CPU time 71.5 sec

Rotational Constants

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

Partial Charges

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  

Molecular Orbitals

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

Natural Population Analysis

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  

Natural Atomic Orbitals

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 - 1.181443828
5 C1 Ryd(5S) 0.000000575 - 21.694320787
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 - 1.766581521
32 N2 Ryd(5S) 0.000000185 - 33.932747875
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

Natural Hybrid Orbitals

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 - 22.207099402
25 RY*(11)C1 s(34.86%)p1.52(53.01%)d0.35(12.13%) 0.000000432 - 0.845409153
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 - 2.246197769
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 - 1.198171461
40 RY*(4)N2 s(32.52%)p0.67(21.68%)d1.41(45.80%) 0.000022452 - 1.281029684
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 - 0.896673001
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 - 1.931219679
47 RY*(11)N2 s(2.24%)p41.03(91.92%)d2.61(5.84%) -0.000000000 - 0.322233875
48 RY*(12)N2 s(10.47%)p7.21(75.43%)d1.35(14.10%) -0.000000000 - 3.105164383
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 - 34.063504513
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 - 1.724146066
63 RY*(5)H3 s(19.73%)p4.07(80.27%) 0.000030637 - 2.167372032
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 - 1.724146066
68 RY*(5)H4 s(19.73%)p4.07(80.27%) 0.000030637 - 2.167372032
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

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-N2 55, 56 1.998878681 - -1.226284954
2 BD(2)C1-N2 57, 58 1.998990959 - -0.657303348
3 BD(1)C1-H5 59, 60 1.985833725 - -0.826575761
4 BD(1)C1-H6 61, 62 1.985833725 - -0.826575761
5 BD(1)N2-H3 63, 64 1.988694451 - -0.961327437
6 BD(1)N2-H4 65, 66 1.988694452 - -0.961327437
7 CR(1)C1 67 1.999504562 - -10.397199846
8 CR(1)N2 68 1.999416763 - -14.485636283
9 RY*(1)C1 69 0.004065269 - 0.871123453
10 RY*(2)C1 70 0.002928334 - 0.732081470
11 RY*(3)C1 71 0.000121772 - 0.716327576
12 RY*(4)C1 72 -0.000000000 - 0.369869624
13 RY*(5)C1 73 -0.000000000 - 0.964083075
14 RY*(6)C1 74 0.000000000 - 1.326516706
15 RY*(7)C1 75 0.000000567 - 0.896561849
16 RY*(8)C1 76 0.000000000 - 1.001168520
17 RY*(9)C1 77 0.000000000 - 1.766361583
18 RY*(10)C1 78 0.000000004 - 22.207099402
19 RY*(11)C1 79 0.000000432 - 0.845409153
20 RY*(12)C1 80 0.000000115 - 1.703968922
21 RY*(13)C1 81 0.000000000 - 2.441527296
22 RY*(14)C1 82 0.000000000 - 1.169663990
23 RY*(15)C1 83 -0.000000000 - 2.513064322
24 RY*(16)C1 84 -0.000000000 - 1.500661592
25 RY*(17)C1 85 -0.000000000 - 2.818451138
26 RY*(18)C1 86 -0.000000000 - 2.083272524
27 RY*(19)C1 87 0.000001116 - 2.725395888
28 RY*(20)C1 88 0.000000503 - 1.658528401
29 RY*(21)C1 89 0.000001170 - 2.246197769
30 RY*(22)C1 90 0.000000420 - 1.980590659
31 RY*(1)N2 91 0.001837027 - 1.280455650
32 RY*(2)N2 92 0.000776429 - 0.955993307
33 RY*(3)N2 93 0.000102859 - 1.198171461
34 RY*(4)N2 94 0.000022452 - 1.281029684
35 RY*(5)N2 95 0.000000000 - 0.383545842
36 RY*(6)N2 96 0.000000000 - 3.286597621
37 RY*(7)N2 97 0.000000000 - 0.896673001
38 RY*(8)N2 98 0.000000000 - 0.219710216
39 RY*(9)N2 99 0.000000000 - 4.101316899
40 RY*(10)N2 100 -0.000000000 - 1.931219679
41 RY*(11)N2 101 -0.000000000 - 0.322233875
42 RY*(12)N2 102 -0.000000000 - 3.105164383
43 RY*(13)N2 103 0.000000000 - 0.820369597
44 RY*(14)N2 104 0.000000000 - 4.207106485
45 RY*(15)N2 105 0.000000000 - 0.936527839
46 RY*(16)N2 106 -0.000000000 - 4.324191550
47 RY*(17)N2 107 -0.000000000 - 1.340531232
48 RY*(18)N2 108 -0.000000000 - 3.983743252
49 RY*(19)N2 109 0.000000000 - 34.063504513
50 RY*(20)N2 110 -0.000000000 - 4.542623410
51 RY*(21)N2 111 0.000000000 - 0.303573396
52 RY*(22)N2 112 -0.000000000 - 4.627622450
53 RY*(1)H3 113 0.000686688 - 0.892446976
54 RY*(2)H3 114 0.000438675 - 1.559282286
55 RY*(3)H3 115 0.000193470 - 1.958713040
56 RY*(4)H3 116 0.000052869 - 1.724146066
57 RY*(5)H3 117 0.000030637 - 2.167372032
58 RY*(1)H4 118 0.000686688 - 0.892446976
59 RY*(2)H4 119 0.000438675 - 1.559282286
60 RY*(3)H4 120 0.000193470 - 1.958713040
61 RY*(4)H4 121 0.000052869 - 1.724146066
62 RY*(5)H4 122 0.000030637 - 2.167372032
63 RY*(1)H5 123 0.000378621 - 0.572966624
64 RY*(2)H5 124 0.000092379 - 2.262443697
65 RY*(3)H5 125 0.000065846 - 1.409862852
66 RY*(4)H5 126 0.000064564 - 1.686687170
67 RY*(5)H5 127 0.000001887 - 1.831175298
68 RY*(1)H6 128 0.000378621 - 0.572966624
69 RY*(2)H6 129 0.000092379 - 2.262443696
70 RY*(3)H6 130 0.000065846 - 1.409862852
71 RY*(4)H6 131 0.000064564 - 1.686687170
72 RY*(5)H6 132 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

Quote

QED = W**5 (WHICH WAS WHAT WE WANTED)