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 (24396)
CPU time	14.2 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	-0.43156
2	C	-0.43156
3	H	0.21578
4	H	0.21578
5	H	0.21578
6	H	0.21578

Natural Atomic Orbitals

Display Range		- / 38
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999997745	-10.183806223 Hartree
2	C1 Val(2s)	1.071583575	-0.146105845 Hartree
3	C1 Ryd(3s)	0.001051989	1.071022736 Hartree
4	C1 Ryd(4s)	0.000009639	3.983063365 Hartree
5	C1 Val(2p)	0.997659093	-0.105740424 Hartree
6	C1 Ryd(3p)	0.001610677	0.580694592 Hartree
7	C1 Val(2p)	1.210067819	-0.043246307 Hartree
8	C1 Ryd(3p)	0.003199967	0.903336858 Hartree
9	C1 Val(2p)	1.139215392	-0.011597949 Hartree
10	C1 Ryd(3p)	0.003055682	0.534193877 Hartree
11	C1 Ryd(3d)	0.000000000	1.689037724 Hartree
12	C1 Ryd(3d)	0.000730230	1.918494063 Hartree
13	C1 Ryd(3d)	0.001375630	2.259384643 Hartree
14	C1 Ryd(3d)	0.001110233	2.025020476 Hartree
15	C1 Ryd(3d)	0.000891491	2.358450002 Hartree
16	C2 Cor(1s)	1.999997745	-10.183806223 Hartree
17	C2 Val(2s)	1.071583575	-0.146105845 Hartree
18	C2 Ryd(3s)	0.001051989	1.071022736 Hartree
19	C2 Ryd(4s)	0.000009639	3.983063365 Hartree
20	C2 Val(2p)	0.997659093	-0.105740424 Hartree
21	C2 Ryd(3p)	0.001610677	0.580694592 Hartree
22	C2 Val(2p)	1.210067819	-0.043246307 Hartree
23	C2 Ryd(3p)	0.003199967	0.903336858 Hartree
24	C2 Val(2p)	1.139215392	-0.011597949 Hartree
25	C2 Ryd(3p)	0.003055682	0.534193877 Hartree
26	C2 Ryd(3d)	0.000000000	1.689037724 Hartree
27	C2 Ryd(3d)	0.000730230	1.918494063 Hartree
28	C2 Ryd(3d)	0.001375630	2.259384643 Hartree
29	C2 Ryd(3d)	0.001110233	2.025020476 Hartree
30	C2 Ryd(3d)	0.000891491	2.358450002 Hartree
31	H3 Val(1s)	0.783498278	0.099165010 Hartree
32	H3 Ryd(2s)	0.000722141	0.621362737 Hartree
33	H4 Val(1s)	0.783498278	0.099165010 Hartree
34	H4 Ryd(2s)	0.000722141	0.621362737 Hartree
35	H5 Val(1s)	0.783498278	0.099165010 Hartree
36	H5 Ryd(2s)	0.000722141	0.621362737 Hartree
37	H6 Val(1s)	0.783498278	0.099165010 Hartree
38	H6 Ryd(2s)	0.000722141	0.621362737 Hartree

Natural Hybrid Orbitals

Display Range		- / 38
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999997745	-10.183806223 Hartree
2	CR(1)C2 s(100.00%)	1.999997745	-10.183806223 Hartree
3	BD(1)C1(C2) 1s(0.00%)p1.00(99.93%)d0.00(0.07%)	1.000000000	-0.109417836 Hartree
4	BD(1)C2(C1) 2s(0.00%)p1.00(99.93%)d0.00(0.07%)	1.000000000	-0.109417836 Hartree
5	BD(2)C1(C2) 1s(40.10%)p1.49(59.81%)d0.00(0.09%)	0.999460068	0.032302804 Hartree
6	BD(2)C2(C1) 2s(40.10%)p1.49(59.81%)d0.00(0.09%)	0.999460068	0.032302804 Hartree
7	BD(1)C1(H5) 1s(29.94%)p2.34(69.97%)d0.00(0.09%)	1.213826442	-0.103413606 Hartree
8	BD(1)H5(C1) 5s(100.00%)	0.783496719	0.099963879 Hartree
9	BD(1)C1(H6) 1s(29.94%)p2.34(69.97%)d0.00(0.09%)	1.213826442	-0.103413606 Hartree
10	BD(1)H6(C1) 6s(100.00%)	0.783496719	0.099963879 Hartree
11	BD(1)C2(H3) 2s(29.94%)p2.34(69.97%)d0.00(0.09%)	1.213826442	-0.103413606 Hartree
12	BD(1)H3(C2) 3s(100.00%)	0.783496719	0.099963879 Hartree
13	BD(1)C2(H4) 2s(29.94%)p2.34(69.97%)d0.00(0.09%)	1.213826442	-0.103413606 Hartree
14	BD(1)H4(C2) 4s(100.00%)	0.783496719	0.099963879 Hartree
15	RY(1)C1 s(0.00%)p1.00(91.08%)d0.10(8.92%)	0.003468713	1.095112752 Hartree
16	RY(2)C1 s(10.50%)p8.26(86.72%)d0.27(2.79%)	0.000979340	0.666745113 Hartree
17	RY(3)C1 s(0.00%)p1.00(100.00%)	0.000000000	0.586475918 Hartree
18	RY(4)C1 s(87.51%)p0.03(2.46%)d0.11(10.03%)	0.000000300	1.328871037 Hartree
19	RY(5)C1 s(92.22%)p0.07(6.66%)d0.01(1.12%)	0.000000000	3.614075182 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	1.916390149 Hartree
22	RY(8)C1 s(0.00%)p1.00(9.01%)d10.09(90.99%)	0.000000000	2.063522294 Hartree
23	RY(9)C1 s(6.16%)p0.59(3.65%)d14.65(90.19%)	0.000000000	2.139206338 Hartree
24	RY(10)C1 s(3.65%)p0.18(0.66%)d26.22(95.69%)	0.000000112	2.200513551 Hartree
25	RY(1)C2 s(0.00%)p1.00(91.08%)d0.10(8.92%)	0.003468713	1.095112752 Hartree
26	RY(2)C2 s(10.50%)p8.26(86.72%)d0.27(2.79%)	0.000979340	0.666745113 Hartree
27	RY(3)C2 s(0.00%)p1.00(100.00%)	0.000000000	0.586475918 Hartree
28	RY(4)C2 s(87.51%)p0.03(2.46%)d0.11(10.03%)	0.000000300	1.328870930 Hartree
29	RY(5)C2 s(92.22%)p0.07(6.66%)d0.01(1.12%)	0.000000000	3.614075249 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	1.916390149 Hartree
32	RY(8)C2 s(0.00%)p1.00(9.01%)d10.09(90.99%)	0.000000000	2.063522294 Hartree
33	RY(9)C2 s(6.16%)p0.59(3.65%)d14.65(90.19%)	0.000000000	2.139206324 Hartree
34	RY(10)C2 s(3.65%)p0.18(0.66%)d26.22(95.69%)	0.000000112	2.200513606 Hartree
35	RY(1)H3 s(100.00%)	0.000723700	0.620563869 Hartree
36	RY(1)H4 s(100.00%)	0.000723700	0.620563869 Hartree
37	RY(1)H5 s(100.00%)	0.000723700	0.620563869 Hartree
38	RY(1)H6 s(100.00%)	0.000723700	0.620563869 Hartree

Natural Bond Orbitals

Display Range		- / 38
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1	1.999997745	-10.183806223 Hartree
2	CR(1)C2	2	1.999997745	-10.183806223 Hartree
3	BD(1)C1-C2	3, 4	2.000000000	-0.266630273 Hartree
4	BD(2)C1-C2	5, 6	1.995942797	-0.614933170 Hartree
5	BD(1)C1-H5	7, 8	1.987559333	-0.481482278 Hartree
6	BD(1)C1-H6	9, 10	1.987559333	-0.481482278 Hartree
7	BD(1)C2-H3	11, 12	1.987559333	-0.481482278 Hartree
8	BD(1)C2-H4	13, 14	1.987559333	-0.481482278 Hartree
9	BD*(1)C1-C2		0.000000000	0.047794601 Hartree
10	BD*(2)C1-C2		0.002977340	0.679538778 Hartree
11	BD*(1)C1-H5		0.009763828	0.478032551 Hartree
12	BD*(1)C1-H6		0.009763828	0.478032551 Hartree
13	BD*(1)C2-H3		0.009763828	0.478032551 Hartree
14	BD*(1)C2-H4		0.009763828	0.478032551 Hartree
15	RY(1)C1	15	0.003468713	1.095112752 Hartree
16	RY(2)C1	16	0.000979340	0.666745113 Hartree
17	RY(3)C1	17	0.000000000	0.586475918 Hartree
18	RY(4)C1	18	0.000000300	1.328871037 Hartree
19	RY(5)C1	19	0.000000000	3.614075182 Hartree
20	RY(6)C1	20	0.000000000	1.689037724 Hartree
21	RY(7)C1	21	0.000000000	1.916390149 Hartree
22	RY(8)C1	22	0.000000000	2.063522294 Hartree
23	RY(9)C1	23	0.000000000	2.139206338 Hartree
24	RY(10)C1	24	0.000000112	2.200513551 Hartree
25	RY(1)C2	25	0.003468713	1.095112752 Hartree
26	RY(2)C2	26	0.000979340	0.666745113 Hartree
27	RY(3)C2	27	0.000000000	0.586475918 Hartree
28	RY(4)C2	28	0.000000300	1.328870930 Hartree
29	RY(5)C2	29	0.000000000	3.614075249 Hartree
30	RY(6)C2	30	0.000000000	1.689037724 Hartree
31	RY(7)C2	31	0.000000000	1.916390149 Hartree
32	RY(8)C2	32	0.000000000	2.063522294 Hartree
33	RY(9)C2	33	0.000000000	2.139206324 Hartree
34	RY(10)C2	34	0.000000112	2.200513606 Hartree
35	RY(1)H3	35	0.000723700	0.620563869 Hartree
36	RY(1)H4	36	0.000723700	0.620563869 Hartree
37	RY(1)H5	37	0.000723700	0.620563869 Hartree
38	RY(1)H6	38	0.000723700	0.620563869 Hartree

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WebMO Job Summary

24264: C2H4 ethylene, Natural Bond Orbitals - 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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