WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C₂H₄
Symmetry	D2H
Basis	6-31G(d)
RB3LYP Energy	-78.5874582996 Hartree
Dipole Moment	0.0000 Debye
Server	batch (259727)
CPU time	14.3 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	146.9569421	4.90195594247
b	30.0422186	1.00210054651
c	24.9431272	0.83201316559

Partial Charges

Atom	Symbol	Charge
1	C	-0.285447
2	C	-0.285447
3	H	0.142724
4	H	0.142724
5	H	0.142724
6	H	0.142724

Molecular Orbitals

Display Range		- / 38
Orbital	Symmetry	Occupancy	Energy	Actions
1	AG	2	-10.18427 Hartree
2	B1U	2	-10.18338 Hartree
3	AG	2	-0.75475 Hartree
4	B1U	2	-0.57732 Hartree
5	B2U	2	-0.46467 Hartree
6	AG	2	-0.41640 Hartree
7	B3G	2	-0.35321 Hartree
8	B3U	2	-0.26663 Hartree
9	B2G	0	0.01879 Hartree
10	AG	0	0.12236 Hartree
11	B2U	0	0.14024 Hartree
12	B1U	0	0.15756 Hartree
13	B3G	0	0.24405 Hartree
14	B1U	0	0.33237 Hartree
15	AG	0	0.48034 Hartree
16	B3U	0	0.54846 Hartree
17	B2U	0	0.56857 Hartree
18	B2G	0	0.63727 Hartree
19	AG	0	0.65523 Hartree
20	B1U	0	0.69905 Hartree
21	B2U	0	0.84748 Hartree
22	B3G	0	0.87218 Hartree
23	B1U	0	0.93169 Hartree
24	AG	0	0.94108 Hartree
25	B1U	0	1.10574 Hartree
26	B3G	0	1.21580 Hartree
27	B3U	0	1.46274 Hartree
28	B1G	0	1.54518 Hartree
29	AU	0	1.83290 Hartree
30	AG	0	1.89026 Hartree
31	B2U	0	1.98788 Hartree
32	AG	0	2.08827 Hartree
33	B1U	0	2.28542 Hartree
34	B2G	0	2.38626 Hartree
35	B3G	0	2.70142 Hartree
36	B1U	0	2.70534 Hartree
37	AG	0	4.09688 Hartree
38	B1U	0	4.24634 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.43066
2	C	-0.43066
3	H	0.21533
4	H	0.21533
5	H	0.21533
6	H	0.21533

Natural Atomic Orbitals

Display Range		- / 38
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999996511	-10.183799934 Hartree
2	C1 Val(2s)	1.073457373	-0.147277976 Hartree
3	C1 Ryd(3s)	0.001149462	1.060768812 Hartree
4	C1 Ryd(4s)	0.000007757	3.991388750 Hartree
5	C1 Val(2p)	0.997825691	-0.106087774 Hartree
6	C1 Ryd(3p)	0.001449165	0.581000510 Hartree
7	C1 Val(2p)	1.209863488	-0.040257522 Hartree
8	C1 Ryd(3p)	0.003257655	0.900612323 Hartree
9	C1 Val(2p)	1.136387645	-0.008985539 Hartree
10	C1 Ryd(3p)	0.003207531	0.536017254 Hartree
11	C1 Ryd(3d)	0.000000000	1.689037724 Hartree
12	C1 Ryd(3d)	0.000725144	1.918535496 Hartree
13	C1 Ryd(3d)	0.001362652	2.260974342 Hartree
14	C1 Ryd(3d)	0.001095956	2.025904689 Hartree
15	C1 Ryd(3d)	0.000873788	2.358958491 Hartree
16	C2 Cor(1s)	1.999996511	-10.183799934 Hartree
17	C2 Val(2s)	1.073457373	-0.147277976 Hartree
18	C2 Ryd(3s)	0.001149462	1.060768812 Hartree
19	C2 Ryd(4s)	0.000007757	3.991388750 Hartree
20	C2 Val(2p)	0.997825691	-0.106087774 Hartree
21	C2 Ryd(3p)	0.001449165	0.581000510 Hartree
22	C2 Val(2p)	1.209863488	-0.040257522 Hartree
23	C2 Ryd(3p)	0.003257655	0.900612323 Hartree
24	C2 Val(2p)	1.136387645	-0.008985539 Hartree
25	C2 Ryd(3p)	0.003207531	0.536017254 Hartree
26	C2 Ryd(3d)	0.000000000	1.689037724 Hartree
27	C2 Ryd(3d)	0.000725144	1.918535496 Hartree
28	C2 Ryd(3d)	0.001362652	2.260974342 Hartree
29	C2 Ryd(3d)	0.001095956	2.025904689 Hartree
30	C2 Ryd(3d)	0.000873788	2.358958491 Hartree
31	H3 Val(1s)	0.783962652	0.101718662 Hartree
32	H3 Ryd(2s)	0.000707438	0.616515057 Hartree
33	H4 Val(1s)	0.783962652	0.101718662 Hartree
34	H4 Ryd(2s)	0.000707438	0.616515057 Hartree
35	H5 Val(1s)	0.783962652	0.101718662 Hartree
36	H5 Ryd(2s)	0.000707438	0.616515057 Hartree
37	H6 Val(1s)	0.783962652	0.101718662 Hartree
38	H6 Ryd(2s)	0.000707438	0.616515057 Hartree

Natural Hybrid Orbitals

Display Range		- / 38
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999996511	-10.183799934 Hartree
2	CR(1)C2 s(100.00%)	1.999996511	-10.183799934 Hartree
3	BD(1)C1(C2) 1s(0.00%)p1.00(99.93%)d0.00(0.07%)	1.000000000	-0.109418220 Hartree
4	BD(1)C2(C1) 2s(0.00%)p1.00(99.93%)d0.00(0.07%)	1.000000000	-0.109418220 Hartree
5	BD(2)C1(C2) 1s(40.03%)p1.50(59.88%)d0.00(0.09%)	0.999540467	0.033036568 Hartree
6	BD(2)C2(C1) 2s(40.03%)p1.50(59.88%)d0.00(0.09%)	0.999540467	0.033036568 Hartree
7	BD(1)C1(H5) 1s(29.98%)p2.33(69.93%)d0.00(0.09%)	1.213233574	-0.101305724 Hartree
8	BD(1)H5(C1) 5s(100.00%)	0.783960634	0.102629190 Hartree
9	BD(1)C1(H6) 1s(29.98%)p2.33(69.93%)d0.00(0.09%)	1.213233574	-0.101305724 Hartree
10	BD(1)H6(C1) 6s(100.00%)	0.783960634	0.102629190 Hartree
11	BD(1)C2(H3) 2s(29.98%)p2.33(69.93%)d0.00(0.09%)	1.213233574	-0.101305724 Hartree
12	BD(1)H3(C2) 3s(100.00%)	0.783960634	0.102629190 Hartree
13	BD(1)C2(H4) 2s(29.98%)p2.33(69.93%)d0.00(0.09%)	1.213233574	-0.101305724 Hartree
14	BD(1)H4(C2) 4s(100.00%)	0.783960634	0.102629190 Hartree
15	RY(1)C1 s(0.00%)p1.00(91.24%)d0.10(8.76%)	0.003497034	1.086598346 Hartree
16	RY(2)C1 s(12.87%)p6.59(84.84%)d0.18(2.29%)	0.001157183	0.656093918 Hartree
17	RY(3)C1 s(89.94%)p0.04(3.91%)d0.07(6.15%)	0.000001418	1.850440746 Hartree
18	RY(4)C1 s(0.00%)p1.00(100.00%)	0.000000000	0.586430702 Hartree
19	RY(5)C1 s(63.07%)p0.17(10.81%)d0.41(26.13%)	0.000000000	2.823386483 Hartree
20	RY(6)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.689037724 Hartree
21	RY(7)C1 s(0.00%)p1.00(0.07%)d99.99(99.93%)	0.000000000	1.916435749 Hartree
22	RY(8)C1 s(0.00%)p1.00(8.85%)d10.29(91.15%)	0.000000000	2.070916906 Hartree
23	RY(9)C1 s(6.40%)p0.03(0.19%)d14.59(93.41%)	0.000000000	2.155446375 Hartree
24	RY(10)C1 s(27.73%)p0.02(0.42%)d2.59(71.85%)	0.000000058	2.464795732 Hartree
25	RY(1)C2 s(0.00%)p1.00(91.24%)d0.10(8.76%)	0.003497034	1.086598346 Hartree
26	RY(2)C2 s(12.87%)p6.59(84.84%)d0.18(2.29%)	0.001157183	0.656093918 Hartree
27	RY(3)C2 s(89.94%)p0.04(3.91%)d0.07(6.15%)	0.000001418	1.850440754 Hartree
28	RY(4)C2 s(0.00%)p1.00(100.00%)	0.000000000	0.586430702 Hartree
29	RY(5)C2 s(65.63%)p0.16(10.27%)d0.37(24.10%)	0.000000000	2.897431088 Hartree
30	RY(6)C2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.689037724 Hartree
31	RY(7)C2 s(0.00%)p1.00(0.07%)d99.99(99.93%)	0.000000000	1.916435749 Hartree
32	RY(8)C2 s(0.00%)p1.00(8.85%)d10.29(91.15%)	0.000000000	2.070916906 Hartree
33	RY(9)C2 s(3.84%)p0.19(0.73%)d24.85(95.43%)	0.000000000	2.081401903 Hartree
34	RY(10)C2 s(27.73%)p0.02(0.42%)d2.59(71.85%)	0.000000058	2.464795590 Hartree
35	RY(1)H3 s(100.00%)	0.000709457	0.615604529 Hartree
36	RY(1)H4 s(100.00%)	0.000709457	0.615604529 Hartree
37	RY(1)H5 s(100.00%)	0.000709457	0.615604529 Hartree
38	RY(1)H6 s(100.00%)	0.000709457	0.615604529 Hartree

Natural Bond Orbitals

Display Range		- / 38
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	142	1.999996511	-10.183799934 Hartree
2	CR(1)C2	143	1.999996511	-10.183799934 Hartree
3	BD(1)C1-C2	144, 145	2.000000000	-0.266630273 Hartree
4	BD(2)C1-C2	146, 147	1.996335349	-0.614917250 Hartree
5	BD(1)C1-H5	148, 149	1.987565125	-0.481569482 Hartree
6	BD(1)C1-H6	150, 151	1.987565125	-0.481569482 Hartree
7	BD(1)C2-H3	152, 153	1.987565125	-0.481569482 Hartree
8	BD(1)C2-H4	154, 155	1.987565125	-0.481569482 Hartree
9	BD*(1)C1-C2		0.000000000	0.047793833 Hartree
10	BD*(2)C1-C2		0.002745585	0.680990385 Hartree
11	BD*(1)C1-H5		0.009629083	0.482892948 Hartree
12	BD*(1)C1-H6		0.009629083	0.482892948 Hartree
13	BD*(1)C2-H3		0.009629083	0.482892948 Hartree
14	BD*(1)C2-H4		0.009629083	0.482892948 Hartree
15	RY(1)C1	156	0.003497034	1.086598346 Hartree
16	RY(2)C1	157	0.001157183	0.656093918 Hartree
17	RY(3)C1	158	0.000001418	1.850440746 Hartree
18	RY(4)C1	159	0.000000000	0.586430702 Hartree
19	RY(5)C1	160	0.000000000	2.823386483 Hartree
20	RY(6)C1	161	0.000000000	1.689037724 Hartree
21	RY(7)C1	162	0.000000000	1.916435749 Hartree
22	RY(8)C1	163	0.000000000	2.070916906 Hartree
23	RY(9)C1	164	0.000000000	2.155446375 Hartree
24	RY(10)C1	165	0.000000058	2.464795732 Hartree
25	RY(1)C2	166	0.003497034	1.086598346 Hartree
26	RY(2)C2	167	0.001157183	0.656093918 Hartree
27	RY(3)C2	168	0.000001418	1.850440754 Hartree
28	RY(4)C2	169	0.000000000	0.586430702 Hartree
29	RY(5)C2	170	0.000000000	2.897431088 Hartree
30	RY(6)C2	171	0.000000000	1.689037724 Hartree
31	RY(7)C2	172	0.000000000	1.916435749 Hartree
32	RY(8)C2	173	0.000000000	2.070916906 Hartree
33	RY(9)C2	174	0.000000000	2.081401903 Hartree
34	RY(10)C2	175	0.000000058	2.464795590 Hartree
35	RY(1)H3	176	0.000709457	0.615604529 Hartree
36	RY(1)H4	177	0.000709457	0.615604529 Hartree
37	RY(1)H5	178	0.000709457	0.615604529 Hartree
38	RY(1)H6	179	0.000709457	0.615604529 Hartree

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CONFIDENCE IS WHAT YOU FEEL BEFORE YOU FULLY COMPREHEND THE SITUATION.

WebMO Job Summary

254380: C2H4, 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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