WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C₂H₆
Symmetry	S6
Basis	6-31G(d)
RB3LYP Energy	-79.8304174812 Hartree
Dipole Moment	0.0000 Debye
Server	batch (55432)
CPU time	14.6 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	80.1837417	2.67464172498
b	19.8930810	0.66356175645
c	19.8930810	0.66356175645

Partial Charges

Atom	Symbol	Charge
1	C	-0.432818
2	C	-0.432818
3	H	0.144273
4	H	0.144273
5	H	0.144273
6	H	0.144273
7	H	0.144273
8	H	0.144273

Molecular Orbitals

Display Range		- / 42
Orbital	Symmetry	Occupancy	Energy	Actions
1	AG	2	-10.17237 Hartree
2	AU	2	-10.17215 Hartree
3	AG	2	-0.74741 Hartree
4	AU	2	-0.61196 Hartree
5	EU	2	-0.43008 Hartree
6	EU	2	-0.43008 Hartree
7	AG	2	-0.36284 Hartree
8	EG	2	-0.34007 Hartree
9	EG	2	-0.34007 Hartree
10	AG	0	0.10478 Hartree
11	AU	0	0.15604 Hartree
12	EU	0	0.16369 Hartree
13	EU	0	0.16369 Hartree
14	EG	0	0.19023 Hartree
15	EG	0	0.19023 Hartree
16	AU	0	0.24254 Hartree
17	AG	0	0.51313 Hartree
18	EU	0	0.54375 Hartree
19	EU	0	0.54375 Hartree
20	EG	0	0.63680 Hartree
21	EG	0	0.63680 Hartree
22	AU	0	0.66851 Hartree
23	EU	0	0.88299 Hartree
24	EU	0	0.88299 Hartree
25	AG	0	0.90655 Hartree
26	EG	0	0.91965 Hartree
27	EG	0	0.91965 Hartree
28	AU	0	0.97929 Hartree
29	AG	0	1.06596 Hartree
30	AU	0	1.43937 Hartree
31	EU	0	1.52623 Hartree
32	EU	0	1.52623 Hartree
33	AG	0	1.93238 Hartree
34	EG	0	1.98091 Hartree
35	EG	0	1.98091 Hartree
36	EU	0	2.27060 Hartree
37	EU	0	2.27060 Hartree
38	EG	0	2.33313 Hartree
39	EG	0	2.33313 Hartree
40	AU	0	2.58721 Hartree
41	AG	0	4.14494 Hartree
42	AU	0	4.36592 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.67764
2	C	-0.67764
3	H	0.22588
4	H	0.22588
5	H	0.22588
6	H	0.22588
7	H	0.22588
8	H	0.22588

Natural Atomic Orbitals

Display Range		- / 42
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999997177	-10.172239450 Hartree
2	C1 Val(2s)	1.112379766	-0.182134903 Hartree
3	C1 Ryd(3s)	0.000339018	1.226988917 Hartree
4	C1 Ryd(4s)	0.000024204	4.243615404 Hartree
5	C1 Val(2p)	1.236798646	-0.069902784 Hartree
6	C1 Ryd(3p)	0.000966838	0.629794015 Hartree
7	C1 Val(2p)	1.236798646	-0.069902784 Hartree
8	C1 Ryd(3p)	0.000966838	0.629794015 Hartree
9	C1 Val(2p)	1.084707265	-0.046268673 Hartree
10	C1 Ryd(3p)	0.000503034	0.552246117 Hartree
11	C1 Ryd(3d)	0.000956781	2.027580753 Hartree
12	C1 Ryd(3d)	0.000706167	1.939710184 Hartree
13	C1 Ryd(3d)	0.000706167	1.939710184 Hartree
14	C1 Ryd(3d)	0.000956781	2.027580753 Hartree
15	C1 Ryd(3d)	0.000831511	2.223518344 Hartree
16	C2 Cor(1s)	1.999997177	-10.172239450 Hartree
17	C2 Val(2s)	1.112379766	-0.182134903 Hartree
18	C2 Ryd(3s)	0.000339018	1.226988917 Hartree
19	C2 Ryd(4s)	0.000024204	4.243615404 Hartree
20	C2 Val(2p)	1.236798646	-0.069902784 Hartree
21	C2 Ryd(3p)	0.000966838	0.629794015 Hartree
22	C2 Val(2p)	1.236798646	-0.069902784 Hartree
23	C2 Ryd(3p)	0.000966838	0.629794015 Hartree
24	C2 Val(2p)	1.084707265	-0.046268673 Hartree
25	C2 Ryd(3p)	0.000503034	0.552246117 Hartree
26	C2 Ryd(3d)	0.000956781	2.027580753 Hartree
27	C2 Ryd(3d)	0.000706167	1.939710184 Hartree
28	C2 Ryd(3d)	0.000706167	1.939710184 Hartree
29	C2 Ryd(3d)	0.000956781	2.027580753 Hartree
30	C2 Ryd(3d)	0.000831511	2.223518344 Hartree
31	H3 Val(1s)	0.773187186	0.105975916 Hartree
32	H3 Ryd(2s)	0.000933201	0.659916469 Hartree
33	H4 Val(1s)	0.773187186	0.105975916 Hartree
34	H4 Ryd(2s)	0.000933201	0.659916469 Hartree
35	H5 Val(1s)	0.773187186	0.105975916 Hartree
36	H5 Ryd(2s)	0.000933201	0.659916469 Hartree
37	H6 Val(1s)	0.773187186	0.105975916 Hartree
38	H6 Ryd(2s)	0.000933201	0.659916469 Hartree
39	H7 Val(1s)	0.773187186	0.105975916 Hartree
40	H7 Ryd(2s)	0.000933201	0.659916469 Hartree
41	H8 Val(1s)	0.773187186	0.105975916 Hartree
42	H8 Ryd(2s)	0.000933201	0.659916469 Hartree

Natural Hybrid Orbitals

Display Range		- / 42
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999997177	-10.172239450 Hartree
2	CR(1)C2 s(100.00%)	1.999997177	-10.172239450 Hartree
3	BD(1)C1(C2) 1s(28.45%)p2.51(71.50%)d0.00(0.05%)	0.999199909	-0.054022794 Hartree
4	BD(1)C2(C1) 2s(28.45%)p2.51(71.50%)d0.00(0.05%)	0.999199909	-0.054022794 Hartree
5	BD(1)C1(H6) 1s(23.86%)p3.19(76.06%)d0.00(0.09%)	1.225327022	-0.098624223 Hartree
6	BD(1)H6(C1) 6s(100.00%)	0.773186576	0.106495769 Hartree
7	BD(1)C1(H7) 1s(23.86%)p3.19(76.06%)d0.00(0.09%)	1.225327022	-0.098624223 Hartree
8	BD(1)H7(C1) 7s(100.00%)	0.773186576	0.106495769 Hartree
9	BD(1)C1(H8) 1s(23.86%)p3.19(76.06%)d0.00(0.09%)	1.225327022	-0.098624223 Hartree
10	BD(1)H8(C1) 8s(100.00%)	0.773186576	0.106495769 Hartree
11	BD(1)C2(H3) 2s(23.86%)p3.19(76.06%)d0.00(0.09%)	1.225327022	-0.098624223 Hartree
12	BD(1)H3(C2) 3s(100.00%)	0.773186576	0.106495769 Hartree
13	BD(1)C2(H4) 2s(23.86%)p3.19(76.06%)d0.00(0.09%)	1.225327022	-0.098624223 Hartree
14	BD(1)H4(C2) 4s(100.00%)	0.773186576	0.106495769 Hartree
15	BD(1)C2(H5) 2s(23.86%)p3.19(76.06%)d0.00(0.09%)	1.225327022	-0.098624223 Hartree
16	BD(1)H5(C2) 5s(100.00%)	0.773186576	0.106495769 Hartree
17	RY(1)C1 s(0.00%)p1.00(76.92%)d0.30(23.08%)	0.001154442	1.012258329 Hartree
18	RY(2)C1 s(0.00%)p1.00(76.92%)d0.30(23.08%)	0.001154442	1.012258329 Hartree
19	RY(3)C1 s(37.89%)p1.52(57.49%)d0.12(4.63%)	0.000151392	1.238711095 Hartree
20	RY(4)C1 s(97.26%)p0.01(0.59%)d0.02(2.15%)	0.000000000	3.593700626 Hartree
21	RY(5)C1 s(63.09%)p0.49(30.84%)d0.10(6.07%)	0.000000381	1.289132442 Hartree
22	RY(6)C1 s(0.00%)p1.00(3.46%)d27.91(96.54%)	0.000000000	1.932793503 Hartree
23	RY(7)C1 s(0.00%)p1.00(19.74%)d4.07(80.26%)	0.000000000	1.647389003 Hartree
24	RY(8)C1 s(0.00%)p1.00(21.00%)d3.76(79.00%)	0.000000000	1.650584774 Hartree
25	RY(9)C1 s(0.00%)p1.00(2.19%)d44.58(97.81%)	0.000000000	1.929597732 Hartree
26	RY(10)C1 s(1.74%)p6.42(11.18%)d49.97(87.07%)	0.000000031	2.115799170 Hartree
27	RY(1)C2 s(0.00%)p1.00(76.92%)d0.30(23.08%)	0.001154442	1.012258329 Hartree
28	RY(2)C2 s(0.00%)p1.00(76.92%)d0.30(23.08%)	0.001154442	1.012258329 Hartree
29	RY(3)C2 s(37.89%)p1.52(57.49%)d0.12(4.63%)	0.000151392	1.238711095 Hartree
30	RY(4)C2 s(97.26%)p0.01(0.59%)d0.02(2.15%)	0.000000000	3.593700482 Hartree
31	RY(5)C2 s(63.09%)p0.49(30.84%)d0.10(6.07%)	0.000000381	1.289132492 Hartree
32	RY(6)C2 s(0.00%)p1.00(3.46%)d27.91(96.54%)	0.000000000	1.932793503 Hartree
33	RY(7)C2 s(0.00%)p1.00(19.74%)d4.07(80.26%)	0.000000000	1.647389003 Hartree
34	RY(8)C2 s(0.00%)p1.00(21.00%)d3.76(79.00%)	0.000000000	1.650584774 Hartree
35	RY(9)C2 s(0.00%)p1.00(2.19%)d44.58(97.81%)	0.000000000	1.929597732 Hartree
36	RY(10)C2 s(1.74%)p6.42(11.18%)d49.97(87.07%)	0.000000031	2.115799264 Hartree
37	RY(1)H3 s(100.00%)	0.000933811	0.659396616 Hartree
38	RY(1)H4 s(100.00%)	0.000933811	0.659396616 Hartree
39	RY(1)H5 s(100.00%)	0.000933811	0.659396616 Hartree
40	RY(1)H6 s(100.00%)	0.000933811	0.659396616 Hartree
41	RY(1)H7 s(100.00%)	0.000933811	0.659396616 Hartree
42	RY(1)H8 s(100.00%)	0.000933811	0.659396616 Hartree

Natural Bond Orbitals

Display Range		- / 42
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	359	1.999997177	-10.172239450 Hartree
2	CR(1)C2	360	1.999997177	-10.172239450 Hartree
3	BD(1)C1-C2	361, 362	1.997385791	-0.506239001 Hartree
4	BD(1)C1-H6	363, 364	1.991448220	-0.455490445 Hartree
5	BD(1)C1-H7	365, 366	1.991448220	-0.455490445 Hartree
6	BD(1)C1-H8	367, 368	1.991448220	-0.455490445 Hartree
7	BD(1)C2-H3	369, 370	1.991448220	-0.455490445 Hartree
8	BD(1)C2-H4	371, 372	1.991448220	-0.455490445 Hartree
9	BD(1)C2-H5	373, 374	1.991448220	-0.455490445 Hartree
10	BD*(1)C1-C2		0.001014027	0.398193414 Hartree
11	BD*(1)C1-H6		0.007065378	0.463361991 Hartree
12	BD*(1)C1-H7		0.007065378	0.463361991 Hartree
13	BD*(1)C1-H8		0.007065378	0.463361991 Hartree
14	BD*(1)C2-H3		0.007065378	0.463361991 Hartree
15	BD*(1)C2-H4		0.007065378	0.463361991 Hartree
16	BD*(1)C2-H5		0.007065378	0.463361991 Hartree
17	RY(1)C1	375	0.001154442	1.012258329 Hartree
18	RY(2)C1	376	0.001154442	1.012258329 Hartree
19	RY(3)C1	377	0.000151392	1.238711095 Hartree
20	RY(4)C1	378	0.000000000	3.593700626 Hartree
21	RY(5)C1	379	0.000000381	1.289132442 Hartree
22	RY(6)C1	380	0.000000000	1.932793503 Hartree
23	RY(7)C1	381	0.000000000	1.647389003 Hartree
24	RY(8)C1	382	0.000000000	1.650584774 Hartree
25	RY(9)C1	383	0.000000000	1.929597732 Hartree
26	RY(10)C1	384	0.000000031	2.115799170 Hartree
27	RY(1)C2	385	0.001154442	1.012258329 Hartree
28	RY(2)C2	386	0.001154442	1.012258329 Hartree
29	RY(3)C2	387	0.000151392	1.238711095 Hartree
30	RY(4)C2	388	0.000000000	3.593700482 Hartree
31	RY(5)C2	389	0.000000381	1.289132492 Hartree
32	RY(6)C2	390	0.000000000	1.932793503 Hartree
33	RY(7)C2	391	0.000000000	1.647389003 Hartree
34	RY(8)C2	392	0.000000000	1.650584774 Hartree
35	RY(9)C2	393	0.000000000	1.929597732 Hartree
36	RY(10)C2	394	0.000000031	2.115799264 Hartree
37	RY(1)H3	395	0.000933811	0.659396616 Hartree
38	RY(1)H4	396	0.000933811	0.659396616 Hartree
39	RY(1)H5	397	0.000933811	0.659396616 Hartree
40	RY(1)H6	398	0.000933811	0.659396616 Hartree
41	RY(1)H7	399	0.000933811	0.659396616 Hartree
42	RY(1)H8	400	0.000933811	0.659396616 Hartree

Quote

GARBAGE IN, GARBAGE OUT

WebMO Job Summary

53923: C2H6 ethane, 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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