WebMO Job Summary

385449: CHN hydrogen cyanide, 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 -93.4562595723 Hartree
Dipole Moment 3.0599 Debye
Server class (387032)
CPU time 75.4 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.0000000 0.00000000000
b 44.9474600 1.49928588264
c 44.9474600 1.49928588264

Partial Charges

Atom Symbol Charge
1 C 0.016625  
2 N -0.193917  
3 H 0.177293  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -14.34267
2 - 2 - -10.23016
3 - 2 - -0.93602
4 - 2 - -0.61722
5 - 2 - -0.39405
6 - 2 - -0.37473
7 - 2 - -0.37473
8 - 0 - -0.00917
9 - 0 - -0.00917
10 - 0 - 0.00827
11 - 0 - 0.02688
12 - 0 - 0.06868
13 - 0 - 0.06868
14 - 0 - 0.10902
15 - 0 - 0.17253
16 - 0 - 0.1787
17 - 0 - 0.1787
18 - 0 - 0.23444
19 - 0 - 0.36006
20 - 0 - 0.51188
21 - 0 - 0.51188
22 - 0 - 0.56361
23 - 0 - 0.61542
24 - 0 - 0.61542
25 - 0 - 0.72174
26 - 0 - 0.74923
27 - 0 - 0.76535
28 - 0 - 0.76535
29 - 0 - 0.84057
30 - 0 - 0.84057
31 - 0 - 0.9065
32 - 0 - 1.14706
33 - 0 - 1.15778
34 - 0 - 1.15778
35 - 0 - 1.48276
36 - 0 - 1.48276
37 - 0 - 1.64458
38 - 0 - 2.0057
39 - 0 - 2.07432
40 - 0 - 2.07432
41 - 0 - 2.56107
42 - 0 - 2.62814
43 - 0 - 2.74142
44 - 0 - 2.74142
45 - 0 - 3.18083
46 - 0 - 3.18083
47 - 0 - 3.20809
48 - 0 - 3.20809
49 - 0 - 3.3106
50 - 0 - 3.75335
51 - 0 - 3.95218
52 - 0 - 3.95218
53 - 0 - 4.56691
54 - 0 - 4.76732
55 - 0 - 4.76732
56 - 0 - 5.05163
57 - 0 - 5.05163
58 - 0 - 5.64259
59 - 0 - 24.14313
60 - 0 - 35.67665
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C 0.09295  
2 N -0.31180  
3 H 0.21885  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999381154 - -10.105310648
2 C1 Val(2S) 0.972093552 - -0.221165427
3 C1 Ryd(3S) 0.014093779 - 0.481752897
4 C1 Ryd(5S) 0.000020318 - 15.732062319
5 C1 Ryd(4S) 0.000005700 - 7.017082911
6 C1 Val(2p) 0.909038372 - -0.136993038
7 C1 Ryd(3p) 0.000243136 - 0.690829277
8 C1 Ryd(5p) 0.000131957 - 1.352449095
9 C1 Ryd(4p) 0.000000000 - 1.260664227
10 C1 Val(2p) 0.909038372 - -0.136993038
11 C1 Ryd(3p) 0.000243136 - 0.690829277
12 C1 Ryd(5p) 0.000131957 - 1.352449095
13 C1 Ryd(4p) 0.000000000 - 1.260664227
14 C1 Val(2p) 1.090577649 - 0.005628833
15 C1 Ryd(4p) 0.009487564 - 1.217201023
16 C1 Ryd(5p) 0.000545531 - 1.660601125
17 C1 Ryd(3p) 0.000011379 - 1.043417201
18 C1 Ryd(4d) 0.000000000 - 3.045162206
19 C1 Ryd(3d) 0.000000000 - 0.948821332
20 C1 Ryd(4d) 0.000588806 - 3.170070516
21 C1 Ryd(3d) 0.000001074 - 1.704913110
22 C1 Ryd(4d) 0.000588806 - 3.170070516
23 C1 Ryd(3d) 0.000001074 - 1.704913110
24 C1 Ryd(4d) -0.000000000 - 3.045162161
25 C1 Ryd(3d) -0.000000000 - 0.948821335
26 C1 Ryd(4d) 0.000802194 - 4.115775162
27 C1 Ryd(3d) 0.000023065 - 2.245224533
28 N2 Cor(1S) 1.999644398 - -14.087147434
29 N2 Val(2S) 1.597556731 - -0.600558420
30 N2 Ryd(4S) 0.009008346 - 1.585437748
31 N2 Ryd(3S) 0.000009238 - 0.803925669
32 N2 Ryd(5S) 0.000003891 - 35.120785617
33 N2 Val(2p) 1.085184767 - -0.176268898
34 N2 Ryd(3p) 0.000136499 - 0.586334903
35 N2 Ryd(5p) 0.000011581 - 3.341345004
36 N2 Ryd(4p) 0.000002514 - 0.934202786
37 N2 Val(2p) 1.085184767 - -0.176268898
38 N2 Ryd(3p) 0.000136499 - 0.586334903
39 N2 Ryd(5p) 0.000011581 - 3.341345004
40 N2 Ryd(4p) 0.000002514 - 0.934202786
41 N2 Val(2p) 1.513231770 - -0.197659391
42 N2 Ryd(3p) 0.001896000 - 0.669799410
43 N2 Ryd(5p) 0.000378705 - 4.462988300
44 N2 Ryd(4p) 0.000018026 - 1.098649392
45 N2 Ryd(3d) 0.000000000 - 1.253212678
46 N2 Ryd(4d) 0.000000000 - 4.501413075
47 N2 Ryd(3d) 0.004515099 - 1.395650201
48 N2 Ryd(4d) 0.000000052 - 4.663168533
49 N2 Ryd(3d) 0.004515099 - 1.395650201
50 N2 Ryd(4d) 0.000000052 - 4.663168533
51 N2 Ryd(3d) 0.000000000 - 1.253212680
52 N2 Ryd(4d) -0.000000000 - 4.501413098
53 N2 Ryd(3d) 0.010325730 - 2.186523672
54 N2 Ryd(4d) 0.000022722 - 4.879185402
55 H3 Val(1S) 0.779533664 - -0.026178690
56 H3 Ryd(2S) 0.000440305 - 1.274412938
57 H3 Ryd(3S) 0.000260515 - 1.301978252
58 H3 Ryd(2p) 0.000146144 - 1.678059872
59 H3 Ryd(2p) 0.000146144 - 1.678059872
60 H3 Ryd(2p) 0.000628074 - 2.747515230

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(N2) 1s(0.00%)p1.00(99.94%)d0.00(0.06%) 0.910003345 - -0.137352908
2 BD(1)N2(C1) 2s(0.00%)p1.00(99.59%)d0.00(0.41%) 1.089850511 - -0.177145170
3 BD(2)C1(N2) 1s(0.00%)p1.00(99.94%)d0.00(0.06%) 0.910003345 - -0.137352908
4 BD(2)N2(C1) 2s(0.00%)p1.00(99.59%)d0.00(0.41%) 1.089850511 - -0.177145170
5 BD(3)C1(N2) 1s(48.36%)p1.07(51.57%)d0.00(0.07%) 0.851474495 - 0.093347456
6 BD(3)N2(C1) 2s(46.01%)p1.16(53.35%)d0.01(0.64%) 1.150062981 - -0.224694567
7 BD(1)C1(H3) 1s(52.25%)p0.91(47.73%)d0.00(0.02%) 1.224286883 - -0.270590519
8 BD(1)H3(C1) 3s(99.92%)p0.00(0.08%) 0.780143223 - -0.022475361
9 CR(1)C1 s(100.00%) 1.999382566 - -10.105505085
10 CR(1)N2 s(100.00%)p0.00(0.00%) 1.999641628 - -14.088619139
11 LP(1)N2 s(54.33%)p0.84(45.52%)d0.00(0.15%) 1.979043193 - -0.545936668
12 RY*(1)C1 s(42.93%)p1.33(57.01%)d0.00(0.06%) 0.011840273 - 1.146560972
13 RY*(2)C1 s(33.86%)p0.97(33.01%)d0.98(33.14%) 0.000039924 - 2.134322776
14 RY*(3)C1 s(92.93%)p0.07(6.32%)d0.01(0.76%) 0.000002050 - 9.241899985
15 RY*(4)C1 s(0.00%)p1.00(100.00%)d0.00(0.00%) -0.000000000 - 0.694116161
16 RY*(5)C1 s(0.00%)p1.00(100.00%)d0.00(0.00%) -0.000000000 - 1.352033471
17 RY*(6)C1 s(0.00%)p1.00(100.00%) -0.000000000 - 1.260664677
18 RY*(7)C1 s(0.00%)p1.00(100.00%)d0.00(0.00%) -0.000000000 - 0.694116161
19 RY*(8)C1 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 - 1.352033471
20 RY*(9)C1 s(0.00%)p1.00(100.00%) -0.000000000 - 1.260664677
21 RY*(10)C1 s(90.74%)p0.09(7.86%)d0.02(1.41%) 0.000002649 - 13.051759113
22 RY*(11)C1 s(0.62%)p99.99(99.37%)d0.01(0.01%) 0.000000014 - 1.445921168
23 RY*(12)C1 s(19.67%)p4.04(79.53%)d0.04(0.81%) 0.000007098 - 1.388497555
24 RY*(13)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 3.045162206
25 RY*(14)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 0.948821332
26 RY*(15)C1 s(0.00%)p1.00(0.06%)d99.99(99.94%) 0.000000000 - 3.167505591
27 RY*(16)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 1.704966197
28 RY*(17)C1 s(0.00%)p1.00(0.06%)d99.99(99.94%) -0.000000000 - 3.167505591
29 RY*(18)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 1.704966197
30 RY*(19)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 - 3.045162161
31 RY*(20)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 - 0.948821335
32 RY*(21)C1 s(16.54%)p0.98(16.20%)d4.07(67.26%) 0.000001582 - 2.821648074
33 RY*(22)C1 s(2.11%)p0.67(1.42%)d45.63(96.47%) 0.000004351 - 2.244408436
34 RY*(1)N2 s(79.82%)p0.21(16.65%)d0.04(3.53%) 0.003088989 - 1.825299523
35 RY*(2)N2 s(6.23%)p11.23(69.95%)d3.82(23.82%) 0.000255885 - 1.021543845
36 RY*(3)N2 s(99.99%)p0.00(0.01%)d0.00(0.00%) 0.000000001 - 35.229377368
37 RY*(4)N2 s(0.00%)p1.00(100.00%)d0.00(0.00%) -0.000000000 - 0.584884438
38 RY*(5)N2 s(0.00%)p1.00(100.00%)d0.00(0.00%) -0.000000000 - 3.341465440
39 RY*(6)N2 s(0.00%)p1.00(100.00%) -0.000000000 - 0.934201732
40 RY*(7)N2 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 - 0.584884438
41 RY*(8)N2 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 - 3.341465440
42 RY*(9)N2 s(0.00%)p1.00(100.00%) 0.000000000 - 0.934201732
43 RY*(10)N2 s(96.28%)p0.00(0.03%)d0.04(3.69%) 0.000000316 - 0.906010849
44 RY*(11)N2 s(13.82%)p6.24(86.18%)d0.00(0.00%) 0.000000492 - 3.885164618
45 RY*(12)N2 s(0.26%)p99.99(99.28%)d1.79(0.46%) 0.000000030 - 1.125069535
46 RY*(13)N2 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 1.253212678
47 RY*(14)N2 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 4.501413075
48 RY*(15)N2 s(0.00%)p1.00(0.41%)d99.99(99.59%) -0.000000000 - 1.397857689
49 RY*(16)N2 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 4.663168400
50 RY*(17)N2 s(0.00%)p1.00(0.41%)d99.99(99.59%) -0.000000000 - 1.397857689
51 RY*(18)N2 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 - 4.663168400
52 RY*(19)N2 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 1.253212680
53 RY*(20)N2 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 - 4.501413098
54 RY*(21)N2 s(3.13%)p9.26(28.97%)d21.70(67.90%) 0.000002017 - 1.920754311
55 RY*(22)N2 s(0.13%)p0.49(0.06%)d99.99(99.80%) 0.000000023 - 4.867960292
56 RY*(1)H3 s(99.92%)p0.00(0.08%) 0.000444200 - 1.274480043
57 RY*(2)H3 s(98.31%)p0.02(1.69%) 0.000264892 - 1.278938036
58 RY*(3)H3 s(0.00%)p1.00(100.00%) 0.000146144 - 1.678059872
59 RY*(4)H3 s(0.00%)p1.00(100.00%) 0.000146144 - 1.678059872
60 RY*(5)H3 s(1.85%)p53.16(98.15%) 0.000010243 - 2.766785012

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-N2 1556, 1557 1.999853856 - -0.374577861
2 BD(2)C1-N2 1558, 1559 1.999853856 - -0.374577861
3 BD(3)C1-N2 1560, 1561 1.998173027 - -1.086741662
4 BD(1)C1-H3 1562, 1563 1.993702803 - -0.660590576
5 CR(1)C1 1564 1.999382566 - -10.105505085
6 CR(1)N2 1565 1.999641628 - -14.088619139
7 LP(1)N2 1566 1.979043193 - -0.545936668
8 RY*(1)C1 1567 0.011840273 - 1.146560972
9 RY*(2)C1 1568 0.000039924 - 2.134322776
10 RY*(3)C1 1569 0.000002050 - 9.241899985
11 RY*(4)C1 1570 -0.000000000 - 0.694116161
12 RY*(5)C1 1571 -0.000000000 - 1.352033471
13 RY*(6)C1 1572 -0.000000000 - 1.260664677
14 RY*(7)C1 1573 -0.000000000 - 0.694116161
15 RY*(8)C1 1574 0.000000000 - 1.352033471
16 RY*(9)C1 1575 -0.000000000 - 1.260664677
17 RY*(10)C1 1576 0.000002649 - 13.051759113
18 RY*(11)C1 1577 0.000000014 - 1.445921168
19 RY*(12)C1 1578 0.000007098 - 1.388497555
20 RY*(13)C1 1579 0.000000000 - 3.045162206
21 RY*(14)C1 1580 0.000000000 - 0.948821332
22 RY*(15)C1 1581 0.000000000 - 3.167505591
23 RY*(16)C1 1582 0.000000000 - 1.704966197
24 RY*(17)C1 1583 -0.000000000 - 3.167505591
25 RY*(18)C1 1584 0.000000000 - 1.704966197
26 RY*(19)C1 1585 -0.000000000 - 3.045162161
27 RY*(20)C1 1586 -0.000000000 - 0.948821335
28 RY*(21)C1 1587 0.000001582 - 2.821648074
29 RY*(22)C1 1588 0.000004351 - 2.244408436
30 RY*(1)N2 1589 0.003088989 - 1.825299523
31 RY*(2)N2 1590 0.000255885 - 1.021543845
32 RY*(3)N2 1591 0.000000001 - 35.229377368
33 RY*(4)N2 1592 -0.000000000 - 0.584884438
34 RY*(5)N2 1593 -0.000000000 - 3.341465440
35 RY*(6)N2 1594 -0.000000000 - 0.934201732
36 RY*(7)N2 1595 0.000000000 - 0.584884438
37 RY*(8)N2 1596 0.000000000 - 3.341465440
38 RY*(9)N2 1597 0.000000000 - 0.934201732
39 RY*(10)N2 1598 0.000000316 - 0.906010849
40 RY*(11)N2 1599 0.000000492 - 3.885164618
41 RY*(12)N2 1600 0.000000030 - 1.125069535
42 RY*(13)N2 1601 0.000000000 - 1.253212678
43 RY*(14)N2 1602 0.000000000 - 4.501413075
44 RY*(15)N2 1603 -0.000000000 - 1.397857689
45 RY*(16)N2 1604 0.000000000 - 4.663168400
46 RY*(17)N2 1605 -0.000000000 - 1.397857689
47 RY*(18)N2 1606 -0.000000000 - 4.663168400
48 RY*(19)N2 1607 0.000000000 - 1.253212680
49 RY*(20)N2 1608 -0.000000000 - 4.501413098
50 RY*(21)N2 1609 0.000002017 - 1.920754311
51 RY*(22)N2 1610 0.000000023 - 4.867960292
52 RY*(1)H3 1611 0.000444200 - 1.274480043
53 RY*(2)H3 1612 0.000264892 - 1.278938036
54 RY*(3)H3 1613 0.000146144 - 1.678059872
55 RY*(4)H3 1614 0.000146144 - 1.678059872
56 RY*(5)H3 1615 0.000010243 - 2.766785012
57 BD*(1)C1-N2 -0.000000000 - 0.060079782
58 BD*(2)C1-N2 0.000000000 - 0.060079782
59 BD*(3)C1-N2 0.003364448 - 0.955394551
60 BD*(1)C1-H3 0.010727302 - 0.367524696

Quote

ALL MEN WHO EXPLORE DEPLORE THAT FRUSTRATING HURDLE THE GIRDLE. -- COLIN FLETCHER