WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	CHN
Symmetry	C*V
Basis	6-31G(d)
RB3LYP Energy	-93.4226170498 Hartree
Dipole Moment	2.9047 Debye
Server	batch (294243)
CPU time	1.1 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	0.0000000	0.00000000000
b	44.1990247	1.47432076827
c	44.1990247	1.47432076827

Partial Charges

Atom	Symbol	Charge
1	C	0.108616
2	N	-0.358134
3	H	0.249518

Molecular Orbitals

Display Range		- / 32
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-14.36053 Hartree
2	-	2	-10.24681 Hartree
3	-	2	-0.91977 Hartree
4	-	2	-0.60876 Hartree
5	-	2	-0.38047 Hartree
6	-	2	-0.35915 Hartree
7	-	2	-0.35915 Hartree
8	-	0	0.02047 Hartree
9	-	0	0.02047 Hartree
10	-	0	0.08098 Hartree
11	-	0	0.27770 Hartree
12	-	0	0.51960 Hartree
13	-	0	0.51960 Hartree
14	-	0	0.63617 Hartree
15	-	0	0.68983 Hartree
16	-	0	0.77120 Hartree
17	-	0	0.77120 Hartree
18	-	0	0.81033 Hartree
19	-	0	1.09220 Hartree
20	-	0	1.43884 Hartree
21	-	0	1.50627 Hartree
22	-	0	1.50627 Hartree
23	-	0	1.52880 Hartree
24	-	0	1.52880 Hartree
25	-	0	1.94931 Hartree
26	-	0	1.94932 Hartree
27	-	0	2.55168 Hartree
28	-	0	2.55168 Hartree
29	-	0	2.59936 Hartree
30	-	0	2.97312 Hartree
31	-	0	3.84774 Hartree
32	-	0	4.09208 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	0.07634
2	N	-0.30960
3	H	0.23326

Natural Atomic Orbitals

Display Range		- / 32
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999996658	-10.246771815 Hartree
2	C1 Val(2s)	0.988756130	-0.170049395 Hartree
3	C1 Ryd(3s)	0.007982583	0.901251441 Hartree
4	C1 Ryd(4s)	0.000110131	3.597021782 Hartree
5	C1 Val(2p)	0.915701529	-0.128092425 Hartree
6	C1 Ryd(3p)	0.000313978	0.519942681 Hartree
7	C1 Val(2p)	0.915701529	-0.128092425 Hartree
8	C1 Ryd(3p)	0.000313978	0.519942681 Hartree
9	C1 Val(2p)	1.078638307	0.086280530 Hartree
10	C1 Ryd(3p)	0.012029556	0.714759661 Hartree
11	C1 Ryd(3d)	0.000000000	1.710147179 Hartree
12	C1 Ryd(3d)	0.001192130	2.088033357 Hartree
13	C1 Ryd(3d)	0.001192130	2.088033357 Hartree
14	C1 Ryd(3d)	0.000000000	1.710146921 Hartree
15	C1 Ryd(3d)	0.001729855	2.764702462 Hartree
16	N2 Cor(1s)	1.999997577	-14.360394624 Hartree
17	N2 Val(2s)	1.612239380	-0.401737612 Hartree
18	N2 Ryd(3s)	0.007460707	1.601499436 Hartree
19	N2 Ryd(4s)	0.000002823	3.795506869 Hartree
20	N2 Val(2p)	1.078902179	-0.163927180 Hartree
21	N2 Ryd(3p)	0.000092991	0.750058150 Hartree
22	N2 Val(2p)	1.078902179	-0.163927180 Hartree
23	N2 Ryd(3p)	0.000092991	0.750058150 Hartree
24	N2 Val(2p)	1.516421717	-0.153150366 Hartree
25	N2 Ryd(3p)	0.002288791	0.769795781 Hartree
26	N2 Ryd(3d)	0.000000000	1.745435962 Hartree
27	N2 Ryd(3d)	0.003797193	1.966580825 Hartree
28	N2 Ryd(3d)	0.003797193	1.966580825 Hartree
29	N2 Ryd(3d)	0.000000000	1.745435865 Hartree
30	N2 Ryd(3d)	0.005608330	2.581134117 Hartree
31	H3 Val(1s)	0.766385879	0.036630209 Hartree
32	H3 Ryd(2s)	0.000351575	0.505527237 Hartree

Natural Hybrid Orbitals

Display Range		- / 32
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999996658	-10.246771815 Hartree
2	CR(1)N2 s(100.00%)	1.999997577	-14.360394624 Hartree
3	LP(1)N2 s(55.40%)p0.80(44.53%)d0.00(0.07%)	1.979311826	-0.421188198 Hartree
4	BD(1)C1(N2) 1s(0.00%)p1.00(99.87%)d0.00(0.13%)	0.917207637	-0.126153083 Hartree
5	BD(1)N2(C1) 2s(0.00%)p1.00(99.65%)d0.00(0.35%)	1.082792363	-0.161784604 Hartree
6	BD(2)C1(N2) 1s(0.00%)p1.00(99.87%)d0.00(0.13%)	0.917207637	-0.126153083 Hartree
7	BD(2)N2(C1) 2s(0.00%)p1.00(99.65%)d0.00(0.35%)	1.082792363	-0.161784604 Hartree
8	BD(3)C1(N2) 1s(48.04%)p1.08(51.87%)d0.00(0.08%)	0.837684323	0.162923514 Hartree
9	BD(3)N2(C1) 2s(44.87%)p1.22(54.76%)d0.01(0.37%)	1.162320588	-0.115672754 Hartree
10	BD(1)C1(H3) 1s(52.01%)p0.92(47.90%)d0.00(0.09%)	1.240539147	-0.219443808 Hartree
11	BD(1)H3(C1) 3s(100.00%)	0.766382141	0.037785200 Hartree
12	RY(1)C1 s(27.92%)p2.58(71.93%)d0.01(0.14%)	0.011021147	0.821275289 Hartree
13	RY(2)C1 s(7.14%)p0.01(0.05%)d13.01(92.81%)	0.000001726	2.838038285 Hartree
14	RY(3)C1 s(92.85%)p0.03(3.22%)d0.04(3.93%)	0.000000000	3.514977571 Hartree
15	RY(4)C1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.523173150 Hartree
16	RY(5)C1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.523173150 Hartree
17	RY(6)C1 s(72.04%)p0.35(25.01%)d0.04(2.94%)	0.000000219	0.776195630 Hartree
18	RY(7)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.710147179 Hartree
19	RY(8)C1 s(0.00%)p1.00(0.13%)d99.99(99.87%)	0.000000000	2.082863546 Hartree
20	RY(9)C1 s(0.00%)p1.00(0.13%)d99.99(99.87%)	0.000000000	2.082863546 Hartree
21	RY(10)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.710146921 Hartree
22	RY(1)N2 s(73.82%)p0.31(23.25%)d0.04(2.93%)	0.002387558	1.449009982 Hartree
23	RY(2)N2 s(25.52%)p2.05(52.37%)d0.87(22.11%)	0.000001767	1.386732537 Hartree
24	RY(3)N2 s(94.76%)p0.03(2.93%)d0.02(2.31%)	0.000000000	3.586083476 Hartree
25	RY(4)N2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.748774392 Hartree
26	RY(5)N2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.748774392 Hartree
27	RY(6)N2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.745435962 Hartree
28	RY(7)N2 s(0.00%)p1.00(0.35%)d99.99(99.65%)	0.000000000	1.965722007 Hartree
29	RY(8)N2 s(0.00%)p1.00(0.35%)d99.99(99.65%)	0.000000000	1.965722007 Hartree
30	RY(9)N2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.745435865 Hartree
31	RY(10)N2 s(5.63%)p3.93(22.16%)d12.82(72.21%)	0.000000009	2.308083182 Hartree
32	RY(1)H3 s(100.00%)	0.000355313	0.504372246 Hartree

Natural Bond Orbitals

Display Range		- / 32
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	99	1.999996658	-10.246771815 Hartree
2	CR(1)N2	100	1.999997577	-14.360394624 Hartree
3	LP(1)N2	101	1.979311826	-0.421188198 Hartree
4	BD(1)C1-N2	102, 103	2.000000000	-0.359154879 Hartree
5	BD(2)C1-N2	104, 105	2.000000000	-0.359154879 Hartree
6	BD(3)C1-N2	106, 107	1.998518211	-0.862600746 Hartree
7	BD(1)C1-H3	108, 109	1.996138927	-0.609477798 Hartree
8	BD*(1)C1-N2		0.000000000	0.071217192 Hartree
9	BD*(2)C1-N2		0.000000000	0.071217192 Hartree
10	BD*(3)C1-N2		0.001486700	0.909851506 Hartree
11	BD*(1)C1-H3		0.010782362	0.427819190 Hartree
12	RY(1)C1	110	0.011021147	0.821275289 Hartree
13	RY(2)C1	111	0.000001726	2.838038285 Hartree
14	RY(3)C1	112	0.000000000	3.514977571 Hartree
15	RY(4)C1	113	0.000000000	0.523173150 Hartree
16	RY(5)C1	114	0.000000000	0.523173150 Hartree
17	RY(6)C1	115	0.000000219	0.776195630 Hartree
18	RY(7)C1	116	0.000000000	1.710147179 Hartree
19	RY(8)C1	117	0.000000000	2.082863546 Hartree
20	RY(9)C1	118	0.000000000	2.082863546 Hartree
21	RY(10)C1	119	0.000000000	1.710146921 Hartree
22	RY(1)N2	120	0.002387558	1.449009982 Hartree
23	RY(2)N2	121	0.000001767	1.386732537 Hartree
24	RY(3)N2	122	0.000000000	3.586083476 Hartree
25	RY(4)N2	123	0.000000000	0.748774392 Hartree
26	RY(5)N2	124	0.000000000	0.748774392 Hartree
27	RY(6)N2	125	0.000000000	1.745435962 Hartree
28	RY(7)N2	126	0.000000000	1.965722007 Hartree
29	RY(8)N2	127	0.000000000	1.965722007 Hartree
30	RY(9)N2	128	0.000000000	1.745435865 Hartree
31	RY(10)N2	129	0.000000009	2.308083182 Hartree
32	RY(1)H3	130	0.000355313	0.504372246 Hartree

Quote

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WebMO Job Summary

286473: HCN, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

Overview

Rotational Constants

Partial Charges

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

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