WebMO Job Summary

385450: CHN hydrogen isocyanide, 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 CHN
Symmetry C*V
Basis 6-311+G(2d,p)
RB3LYP Energy -93.4332890256 Hartree
Dipole Moment 3.0929 Debye
Server class (387033)
CPU time 67.8 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.0000000 0.00000000000
b 45.7207927 1.52508148487
c 45.7207927 1.52508148487

Partial Charges

Atom Symbol Charge
1 N -0.089118  
2 C -0.184639  
3 H 0.273757  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -14.36295
2 - 2 - -10.23115
3 - 2 - -0.96302
4 - 2 - -0.67967
5 - 2 - -0.39124
6 - 2 - -0.39124
7 - 2 - -0.33005
8 - 0 - -0.00177
9 - 0 - -0.00177
10 - 0 - -0.00015
11 - 0 - 0.05356
12 - 0 - 0.07161
13 - 0 - 0.07161
14 - 0 - 0.08751
15 - 0 - 0.15867
16 - 0 - 0.15867
17 - 0 - 0.19086
18 - 0 - 0.21971
19 - 0 - 0.39158
20 - 0 - 0.47473
21 - 0 - 0.54405
22 - 0 - 0.54405
23 - 0 - 0.64229
24 - 0 - 0.64229
25 - 0 - 0.69829
26 - 0 - 0.73847
27 - 0 - 0.73847
28 - 0 - 0.85846
29 - 0 - 0.85846
30 - 0 - 0.87574
31 - 0 - 0.90088
32 - 0 - 1.10858
33 - 0 - 1.113
34 - 0 - 1.113
35 - 0 - 1.37415
36 - 0 - 1.3759
37 - 0 - 1.3759
38 - 0 - 1.7456
39 - 0 - 1.97105
40 - 0 - 1.97105
41 - 0 - 2.61974
42 - 0 - 2.78408
43 - 0 - 2.78408
44 - 0 - 3.20636
45 - 0 - 3.23996
46 - 0 - 3.23996
47 - 0 - 3.35527
48 - 0 - 3.35527
49 - 0 - 3.38021
50 - 0 - 3.74204
51 - 0 - 3.88246
52 - 0 - 3.88246
53 - 0 - 4.72303
54 - 0 - 4.72303
55 - 0 - 4.7645
56 - 0 - 5.02563
57 - 0 - 5.02563
58 - 0 - 5.5565
59 - 0 - 24.017
60 - 0 - 35.69687
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 N -0.70984  
2 C 0.27444  
3 H 0.43540  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 N1 Cor(1S) 1.999320710 - -14.193232583
2 N1 Val(2S) 1.322941339 - -0.577458466
3 N1 Ryd(3S) 0.004199070 - 0.738908220
4 N1 Ryd(4S) 0.000025122 - 3.845216177
5 N1 Ryd(5S) 0.000000866 - 32.329453761
6 N1 Val(2p) 1.466689581 - -0.269603889
7 N1 Ryd(3p) 0.000001490 - 0.745425701
8 N1 Ryd(4p) 0.000004457 - 0.831286860
9 N1 Ryd(5p) 0.000000290 - 3.135576497
10 N1 Val(2p) 1.466689581 - -0.269603889
11 N1 Ryd(3p) 0.000001490 - 0.745425701
12 N1 Ryd(4p) 0.000004457 - 0.831286860
13 N1 Ryd(5p) 0.000000290 - 3.135576497
14 N1 Val(2p) 1.444834195 - -0.290507620
15 N1 Ryd(4p) 0.002172092 - 1.099075963
16 N1 Ryd(3p) 0.000046299 - 0.637312608
17 N1 Ryd(5p) 0.000004305 - 4.195770864
18 N1 Ryd(3d) 0.000000000 - 1.989691940
19 N1 Ryd(4d) 0.000000000 - 3.749997132
20 N1 Ryd(3d) 0.000974064 - 2.094168979
21 N1 Ryd(4d) 0.000031916 - 4.439578529
22 N1 Ryd(3d) 0.000974064 - 2.094168979
23 N1 Ryd(4d) 0.000031916 - 4.439578529
24 N1 Ryd(3d) -0.000000000 - 1.989691948
25 N1 Ryd(4d) 0.000000000 - 3.749997148
26 N1 Ryd(3d) 0.000683182 - 3.401074543
27 N1 Ryd(4d) 0.000212574 - 4.869071749
28 C2 Cor(1S) 1.999635057 - -10.053671890
29 C2 Val(2S) 1.581056127 - -0.359657919
30 C2 Ryd(3S) 0.023750314 - 0.636296406
31 C2 Ryd(4S) 0.000164314 - 0.780481842
32 C2 Ryd(5S) 0.000000444 - 22.608244337
33 C2 Val(2p) 0.529357472 - -0.063316967
34 C2 Ryd(4p) 0.000129784 - 0.700126245
35 C2 Ryd(5p) 0.000041539 - 2.320165359
36 C2 Ryd(3p) 0.000000042 - 0.356699250
37 C2 Val(2p) 0.529357472 - -0.063316967
38 C2 Ryd(4p) 0.000129784 - 0.700126245
39 C2 Ryd(5p) 0.000041539 - 2.320165359
40 C2 Ryd(3p) 0.000000042 - 0.356699250
41 C2 Val(2p) 1.048977290 - 0.069458813
42 C2 Ryd(4p) 0.006152555 - 0.766563130
43 C2 Ryd(5p) 0.000294615 - 2.223878479
44 C2 Ryd(3p) 0.000013784 - 0.493179065
45 C2 Ryd(4d) 0.000000000 - 2.137614319
46 C2 Ryd(3d) 0.000000000 - 1.840971798
47 C2 Ryd(4d) 0.002396584 - 2.262079545
48 C2 Ryd(3d) 0.000016265 - 2.168643073
49 C2 Ryd(4d) 0.002396584 - 2.262079545
50 C2 Ryd(3d) 0.000016265 - 2.168643073
51 C2 Ryd(4d) 0.000000000 - 2.137614310
52 C2 Ryd(3d) 0.000000000 - 1.840971779
53 C2 Ryd(4d) 0.001481522 - 3.059032584
54 C2 Ryd(3d) 0.000150256 - 2.779545177
55 H3 Val(1S) 0.561688250 - 0.070721362
56 H3 Ryd(3S) 0.001230668 - 1.967812035
57 H3 Ryd(2S) 0.000342468 - 0.680280877
58 H3 Ryd(2p) 0.000356517 - 1.651802738
59 H3 Ryd(2p) 0.000356517 - 1.651802738
60 H3 Ryd(2p) 0.000622583 - 2.760572005

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)N1(C2) 1s(0.00%)p1.00(99.93%)d0.00(0.07%) 1.467701797 - -0.268286595
2 BD(1)C2(N1) 2s(0.00%)p1.00(99.55%)d0.00(0.45%) 0.531941685 - -0.053995523
3 BD(2)N1(C2) 1s(0.00%)p1.00(99.93%)d0.00(0.07%) 1.467701797 - -0.268286595
4 BD(2)C2(N1) 2s(0.00%)p1.00(99.55%)d0.00(0.45%) 0.531941685 - -0.053995523
5 BD(3)N1(C2) 1s(55.89%)p0.79(44.07%)d0.00(0.05%) 1.324346108 - -0.388209833
6 BD(3)C2(N1) 2s(32.32%)p2.09(67.50%)d0.01(0.18%) 0.675064087 - 0.232944832
7 BD(1)N1(H3) 1s(44.21%)p1.26(55.77%)d0.00(0.02%) 1.447431647 - -0.471889946
8 BD(1)H3(N1) 3s(99.92%)p0.00(0.08%) 0.562152906 - 0.081043938
9 CR(1)N1 s(100.00%)p0.00(0.00%) 1.999323859 - -14.193895567
10 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999632378 - -10.054707410
11 LP(1)C2 s(69.86%)p0.43(30.12%)d0.00(0.02%) 1.981339629 - -0.436999298
12 RY*(1)N1 s(47.77%)p1.09(51.89%)d0.01(0.35%) 0.003317686 - 1.226722139
13 RY*(2)N1 s(100.00%)p0.00(0.00%) 0.000003220 - 3.805678733
14 RY*(3)N1 s(100.00%)p0.00(0.00%)d0.00(0.00%) 0.000000768 - 32.327583103
15 RY*(4)N1 s(0.00%)p1.00(100.00%) -0.000000000 - 0.745509726
16 RY*(5)N1 s(0.00%)p1.00(100.00%) -0.000000000 - 0.831263316
17 RY*(6)N1 s(0.00%)p1.00(100.00%) -0.000000000 - 3.135583565
18 RY*(7)N1 s(0.00%)p1.00(100.00%) 0.000000000 - 0.745509726
19 RY*(8)N1 s(0.00%)p1.00(100.00%) 0.000000000 - 0.831263316
20 RY*(9)N1 s(0.00%)p1.00(100.00%) 0.000000000 - 3.135583565
21 RY*(10)N1 s(51.80%)p0.93(48.20%)d0.00(0.00%) 0.000003327 - 0.632359606
22 RY*(11)N1 s(0.11%)p99.99(99.89%)d0.00(0.00%) 0.000002192 - 0.629102834
23 RY*(12)N1 s(0.00%)p1.00(100.00%) 0.000001234 - 4.204456745
24 RY*(13)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 1.989691940
25 RY*(14)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 3.749997132
26 RY*(15)N1 s(0.00%)p1.00(0.07%)d99.99(99.93%) -0.000000000 - 2.092851479
27 RY*(16)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 - 4.439511185
28 RY*(17)N1 s(0.00%)p1.00(0.07%)d99.99(99.93%) -0.000000000 - 2.092851479
29 RY*(18)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 4.439511185
30 RY*(19)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 - 1.989691948
31 RY*(20)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 3.749997148
32 RY*(21)N1 s(0.20%)p0.83(0.16%)d99.99(99.64%) 0.000007970 - 3.415195812
33 RY*(22)N1 s(0.03%)p0.74(0.02%)d99.99(99.94%) 0.000001742 - 4.867581591
34 RY*(1)C2 s(66.89%)p0.49(32.54%)d0.01(0.57%) 0.005438846 - 1.001976658
35 RY*(2)C2 s(24.36%)p2.57(62.60%)d0.54(13.04%) 0.000192703 - 0.835796020
36 RY*(3)C2 s(99.85%)p0.00(0.12%)d0.00(0.02%) 0.000000020 - 22.713367221
37 RY*(4)C2 s(0.00%)p1.00(100.00%)d0.00(0.00%) -0.000000000 - 0.696524426
38 RY*(5)C2 s(0.00%)p1.00(100.00%)d0.00(0.00%) -0.000000000 - 2.320265989
39 RY*(6)C2 s(0.00%)p1.00(100.00%) -0.000000000 - 0.356692026
40 RY*(7)C2 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 - 0.696524426
41 RY*(8)C2 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 - 2.320265989
42 RY*(9)C2 s(0.00%)p1.00(100.00%) -0.000000000 - 0.356692026
43 RY*(10)C2 s(57.72%)p0.00(0.05%)d0.73(42.23%) 0.000000131 - 1.514107800
44 RY*(11)C2 s(10.48%)p8.54(89.52%)d0.00(0.00%) 0.000000033 - 2.083587168
45 RY*(12)C2 s(1.01%)p98.50(98.99%)d0.00(0.00%) 0.000003398 - 0.459784866
46 RY*(13)C2 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 2.137614319
47 RY*(14)C2 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 1.840971798
48 RY*(15)C2 s(0.00%)p1.00(0.45%)d99.99(99.55%) -0.000000000 - 2.256365683
49 RY*(16)C2 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 2.168543904
50 RY*(17)C2 s(0.00%)p1.00(0.45%)d99.99(99.55%) -0.000000000 - 2.256365683
51 RY*(18)C2 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 - 2.168543904
52 RY*(19)C2 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 2.137614310
53 RY*(20)C2 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 1.840971779
54 RY*(21)C2 s(37.20%)p0.50(18.45%)d1.19(44.34%) 0.000004416 - 1.907096496
55 RY*(22)C2 s(0.30%)p0.36(0.11%)d99.99(99.59%) 0.000000636 - 2.746395671
56 RY*(1)H3 s(95.03%)p0.05(4.97%) 0.001313704 - 2.051196517
57 RY*(2)H3 s(87.27%)p0.15(12.73%) 0.000395574 - 0.950895244
58 RY*(3)H3 s(0.00%)p1.00(100.00%) 0.000356517 - 1.651802738
59 RY*(4)H3 s(0.00%)p1.00(100.00%) 0.000356517 - 1.651802738
60 RY*(5)H3 s(17.78%)p4.62(82.22%) 0.000021784 - 2.396250580

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)N1-C2 1616, 1617 1.999643483 - -0.390871911
2 BD(2)N1-C2 1618, 1619 1.999643483 - -0.390871911
3 BD(3)N1-C2 1620, 1621 1.997340618 - -1.057813461
4 BD(1)N1-H3 1622, 1623 1.992812242 - -0.794282221
5 CR(1)N1 1624 1.999323859 - -14.193895567
6 CR(1)C2 1625 1.999632377 - -10.054707405
7 LP(1)C2 1626 1.981339628 - -0.436999297
8 RY*(1)N1 1627 0.003317686 - 1.226722139
9 RY*(2)N1 1628 0.000003220 - 3.805678733
10 RY*(3)N1 1629 0.000000768 - 32.327583103
11 RY*(4)N1 1630 -0.000000000 - 0.745509726
12 RY*(5)N1 1631 -0.000000000 - 0.831263316
13 RY*(6)N1 1632 -0.000000000 - 3.135583565
14 RY*(7)N1 1633 0.000000000 - 0.745509726
15 RY*(8)N1 1634 0.000000000 - 0.831263316
16 RY*(9)N1 1635 0.000000000 - 3.135583565
17 RY*(10)N1 1636 0.000003327 - 0.632359606
18 RY*(11)N1 1637 0.000002192 - 0.629102834
19 RY*(12)N1 1638 0.000001234 - 4.204456745
20 RY*(13)N1 1639 0.000000000 - 1.989691940
21 RY*(14)N1 1640 0.000000000 - 3.749997132
22 RY*(15)N1 1641 -0.000000000 - 2.092851479
23 RY*(16)N1 1642 -0.000000000 - 4.439511185
24 RY*(17)N1 1643 -0.000000000 - 2.092851479
25 RY*(18)N1 1644 0.000000000 - 4.439511185
26 RY*(19)N1 1645 -0.000000000 - 1.989691948
27 RY*(20)N1 1646 0.000000000 - 3.749997148
28 RY*(21)N1 1647 0.000007970 - 3.415195812
29 RY*(22)N1 1648 0.000001742 - 4.867581591
30 RY*(1)C2 1649 0.005438846 - 1.001976658
31 RY*(2)C2 1650 0.000192703 - 0.835796020
32 RY*(3)C2 1651 0.000000020 - 22.713367221
33 RY*(4)C2 1652 -0.000000000 - 0.696524426
34 RY*(5)C2 1653 -0.000000000 - 2.320265989
35 RY*(6)C2 1654 -0.000000000 - 0.356692026
36 RY*(7)C2 1655 0.000000000 - 0.696524426
37 RY*(8)C2 1656 -0.000000000 - 2.320265989
38 RY*(9)C2 1657 -0.000000000 - 0.356692026
39 RY*(10)C2 1658 0.000000131 - 1.514107800
40 RY*(11)C2 1659 0.000000033 - 2.083587168
41 RY*(12)C2 1660 0.000003398 - 0.459784866
42 RY*(13)C2 1661 0.000000000 - 2.137614319
43 RY*(14)C2 1662 0.000000000 - 1.840971798
44 RY*(15)C2 1663 -0.000000000 - 2.256365683
45 RY*(16)C2 1664 0.000000000 - 2.168543904
46 RY*(17)C2 1665 -0.000000000 - 2.256365683
47 RY*(18)C2 1666 -0.000000000 - 2.168543904
48 RY*(19)C2 1667 0.000000000 - 2.137614310
49 RY*(20)C2 1668 0.000000000 - 1.840971779
50 RY*(21)C2 1669 0.000004416 - 1.907096496
51 RY*(22)C2 1670 0.000000636 - 2.746395671
52 RY*(1)H3 1671 0.001313704 - 2.051196517
53 RY*(2)H3 1672 0.000395574 - 0.950895244
54 RY*(3)H3 1673 0.000356517 - 1.651802738
55 RY*(4)H3 1674 0.000356517 - 1.651802738
56 RY*(5)H3 1675 0.000021784 - 2.396250580
57 BD*(1)N1-C2 -0.000000000 - 0.068589793
58 BD*(2)N1-C2 -0.000000000 - 0.068589793
59 BD*(3)N1-C2 0.002069576 - 0.902548460
60 BD*(1)N1-H3 0.016772310 - 0.403436213

Quote

MOST BUREAUCRACIES FUNCTION LIKE A SEPTIC TANK. THE LARGE CHUNKS RISE TO THE TOP.