WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C₃H₄
Symmetry	D2D
Basis	6-31G(d)
RB3LYP Energy	-116.657673437 Hartree
Dipole Moment	0.0000 Debye
Server	batch (114173)
CPU time	15.5 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	145.7922210	4.86310502848
b	8.8799650	0.29620374906
c	8.8799650	0.29620374906

Partial Charges

Atom	Symbol	Charge
1	C	-0.521021
2	C	0.372103
3	C	-0.521021
4	H	0.167485
5	H	0.167485
6	H	0.167485
7	H	0.167485

Molecular Orbitals

Display Range		- / 53
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1	2	-10.20522 Hartree
2	B2	2	-10.19065 Hartree
3	A1	2	-10.19060 Hartree
4	A1	2	-0.78629 Hartree
5	B2	2	-0.70036 Hartree
6	A1	2	-0.52067 Hartree
7	B2	2	-0.44973 Hartree
8	E	2	-0.43995 Hartree
9	E	2	-0.43995 Hartree
10	E	2	-0.26296 Hartree
11	E	2	-0.26296 Hartree
12	E	0	0.02066 Hartree
13	E	0	0.02066 Hartree
14	A1	0	0.12623 Hartree
15	B2	0	0.13980 Hartree
16	E	0	0.21304 Hartree
17	E	0	0.21304 Hartree
18	A1	0	0.30969 Hartree
19	B2	0	0.33049 Hartree
20	A1	0	0.43010 Hartree
21	E	0	0.53973 Hartree
22	E	0	0.53973 Hartree
23	A1	0	0.65219 Hartree
24	E	0	0.65583 Hartree
25	E	0	0.65583 Hartree
26	B2	0	0.67692 Hartree
27	E	0	0.84957 Hartree
28	E	0	0.84957 Hartree
29	E	0	0.86971 Hartree
30	E	0	0.86971 Hartree
31	B2	0	0.91931 Hartree
32	A1	0	0.93860 Hartree
33	B2	0	1.04931 Hartree
34	B2	0	1.17870 Hartree
35	A1	0	1.18811 Hartree
36	B1	0	1.49033 Hartree
37	E	0	1.61383 Hartree
38	E	0	1.61383 Hartree
39	B2	0	1.63789 Hartree
40	A2	0	1.66918 Hartree
41	B1	0	1.93215 Hartree
42	A1	0	2.08149 Hartree
43	A1	0	2.09684 Hartree
44	E	0	2.11218 Hartree
45	E	0	2.11218 Hartree
46	B2	0	2.26664 Hartree
47	B2	0	2.45719 Hartree
48	E	0	2.83034 Hartree
49	E	0	2.83034 Hartree
50	A1	0	3.20774 Hartree
51	A1	0	4.08277 Hartree
52	B2	0	4.20074 Hartree
53	A1	0	4.56926 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.50507
2	C	0.04163
3	C	-0.50507
4	H	0.24213
5	H	0.24213
6	H	0.24213
7	H	0.24213

Natural Atomic Orbitals

Display Range		- / 53
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999997212	-10.190619644 Hartree
2	C1 Val(2s)	1.054458397	-0.117861545 Hartree
3	C1 Ryd(3s)	0.000326323	2.958130683 Hartree
4	C1 Ryd(4s)	0.000007518	2.110828022 Hartree
5	C1 Val(2p)	1.087488025	-0.113550819 Hartree
6	C1 Ryd(3p)	0.000999483	0.586319453 Hartree
7	C1 Val(2p)	1.228721014	-0.057088076 Hartree
8	C1 Ryd(3p)	0.000836703	0.826610295 Hartree
9	C1 Val(2p)	1.127421575	-0.001451948 Hartree
10	C1 Ryd(3p)	0.000791446	0.517904718 Hartree
11	C1 Ryd(3d)	0.000000000	1.681657765 Hartree
12	C1 Ryd(3d)	0.000913015	1.973213762 Hartree
13	C1 Ryd(3d)	0.001155284	2.262815648 Hartree
14	C1 Ryd(3d)	0.001077986	2.031839340 Hartree
15	C1 Ryd(3d)	0.000880175	2.397566283 Hartree
16	C2 Cor(1s)	1.999997781	-10.205157309 Hartree
17	C2 Val(2s)	0.908477896	-0.054963908 Hartree
18	C2 Ryd(3s)	0.000094689	4.035147000 Hartree
19	C2 Ryd(4s)	0.000001012	1.043312022 Hartree
20	C2 Val(2p)	0.933021040	-0.074348953 Hartree
21	C2 Ryd(3p)	0.003057643	0.659875851 Hartree
22	C2 Val(2p)	0.933021040	-0.074348953 Hartree
23	C2 Ryd(3p)	0.003057643	0.659875851 Hartree
24	C2 Val(2p)	1.171250280	0.042545944 Hartree
25	C2 Ryd(3p)	0.003137442	1.075223669 Hartree
26	C2 Ryd(3d)	0.000000000	1.728349348 Hartree
27	C2 Ryd(3d)	0.000927080	2.170523894 Hartree
28	C2 Ryd(3d)	0.000927080	2.170523894 Hartree
29	C2 Ryd(3d)	0.000007539	1.739662829 Hartree
30	C2 Ryd(3d)	0.001390573	3.040432008 Hartree
31	C3 Cor(1s)	1.999997212	-10.190619644 Hartree
32	C3 Val(2s)	1.054458397	-0.117861545 Hartree
33	C3 Ryd(3s)	0.000326323	2.958130682 Hartree
34	C3 Ryd(4s)	0.000007518	2.110828023 Hartree
35	C3 Val(2p)	1.228721014	-0.057088076 Hartree
36	C3 Ryd(3p)	0.000836703	0.826610295 Hartree
37	C3 Val(2p)	1.087488025	-0.113550819 Hartree
38	C3 Ryd(3p)	0.000999483	0.586319453 Hartree
39	C3 Val(2p)	1.127421575	-0.001451948 Hartree
40	C3 Ryd(3p)	0.000791446	0.517904718 Hartree
41	C3 Ryd(3d)	0.000000000	1.681657765 Hartree
42	C3 Ryd(3d)	0.001155284	2.262815648 Hartree
43	C3 Ryd(3d)	0.000913015	1.973213762 Hartree
44	C3 Ryd(3d)	0.001077986	2.031839340 Hartree
45	C3 Ryd(3d)	0.000880175	2.397566283 Hartree
46	H4 Val(1s)	0.757037720	0.096142865 Hartree
47	H4 Ryd(2s)	0.000833017	0.629562889 Hartree
48	H5 Val(1s)	0.757037720	0.096142865 Hartree
49	H5 Ryd(2s)	0.000833017	0.629562889 Hartree
50	H6 Val(1s)	0.757037720	0.096142865 Hartree
51	H6 Ryd(2s)	0.000833017	0.629562889 Hartree
52	H7 Val(1s)	0.757037720	0.096142865 Hartree
53	H7 Ryd(2s)	0.000833017	0.629562889 Hartree

Natural Hybrid Orbitals

Display Range		- / 53
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999997212	-10.190619644 Hartree
2	CR(1)C2 s(100.00%)	1.999997781	-10.205157309 Hartree
3	CR(1)C3 s(100.00%)	1.999997212	-10.190619644 Hartree
4	BD(1)C1(C2) 1s(38.59%)p1.59(61.32%)d0.00(0.09%)	0.962845532	0.072248277 Hartree
5	BD(1)C2(C1) 2s(49.92%)p1.00(50.00%)d0.00(0.08%)	1.040954513	-0.003649283 Hartree
6	BD(2)C1(C2) 1s(0.00%)p1.00(99.91%)d0.00(0.09%)	1.089341227	-0.115439495 Hartree
7	BD(2)C2(C1) 2s(0.00%)p1.00(99.93%)d0.00(0.07%)	0.933650833	-0.076303249 Hartree
8	BD(1)C1(H6) 1s(30.67%)p2.26(69.25%)d0.00(0.08%)	1.225677513	-0.113676573 Hartree
9	BD(1)H6(C1) 6s(100.00%)	0.757031408	0.097803076 Hartree
10	BD(1)C1(H7) 1s(30.67%)p2.26(69.25%)d0.00(0.08%)	1.225677513	-0.113676573 Hartree
11	BD(1)H7(C1) 7s(100.00%)	0.757031408	0.097803076 Hartree
12	BD(1)C2(C3) 2s(49.92%)p1.00(50.00%)d0.00(0.08%)	1.040954513	-0.003649283 Hartree
13	BD(1)C3(C2) 3s(38.59%)p1.59(61.32%)d0.00(0.09%)	0.962845532	0.072248277 Hartree
14	BD(2)C2(C3) 2s(0.00%)p1.00(99.93%)d0.00(0.07%)	0.933650833	-0.076303249 Hartree
15	BD(2)C3(C2) 3s(0.00%)p1.00(99.91%)d0.00(0.09%)	1.089341227	-0.115439495 Hartree
16	BD(1)C3(H4) 3s(30.67%)p2.26(69.25%)d0.00(0.08%)	1.225677513	-0.113676573 Hartree
17	BD(1)H4(C3) 4s(100.00%)	0.757031408	0.097803076 Hartree
18	BD(1)C3(H5) 3s(30.67%)p2.26(69.25%)d0.00(0.08%)	1.225677513	-0.113676573 Hartree
19	BD(1)H5(C3) 5s(100.00%)	0.757031408	0.097803076 Hartree
20	RY(1)C1 s(0.00%)p1.00(62.89%)d0.59(37.11%)	0.001329562	1.499081078 Hartree
21	RY(2)C1 s(72.78%)p0.37(26.91%)d0.00(0.32%)	0.000141638	1.849120580 Hartree
22	RY(3)C1 s(0.00%)p1.00(83.91%)d0.19(16.09%)	0.000059297	0.769345139 Hartree
23	RY(4)C1 s(30.41%)p2.28(69.39%)d0.01(0.20%)	0.000004324	1.295005312 Hartree
24	RY(5)C1 s(31.11%)p0.01(0.46%)d2.20(68.43%)	0.000000192	2.340632959 Hartree
25	RY(6)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.681657765 Hartree
26	RY(7)C1 s(0.00%)p1.00(16.18%)d5.18(83.82%)	0.000000000	1.792076752 Hartree
27	RY(8)C1 s(0.00%)p1.00(37.17%)d1.69(62.83%)	0.000000000	1.586993141 Hartree
28	RY(9)C1 s(1.31%)p0.07(0.09%)d75.40(98.60%)	0.000000001	2.145424656 Hartree
29	RY(10)C1 s(64.46%)p0.05(3.27%)d0.50(32.27%)	0.000000146	2.368140565 Hartree
30	RY(1)C2 s(0.00%)p1.00(85.98%)d0.16(14.02%)	0.003354929	0.857842191 Hartree
31	RY(2)C2 s(0.00%)p1.00(85.98%)d0.16(14.02%)	0.003354929	0.857842191 Hartree
32	RY(3)C2 s(0.00%)p1.00(99.77%)d0.00(0.23%)	0.002344324	1.080056852 Hartree
33	RY(4)C2 s(91.05%)p0.00(0.00%)d0.10(8.95%)	0.000103963	3.662010373 Hartree
34	RY(5)C2 s(93.52%)p0.00(0.00%)d0.07(6.48%)	0.000001004	1.051759386 Hartree
35	RY(6)C2 s(15.58%)p0.00(0.00%)d5.42(84.42%)	0.000001109	3.398607579 Hartree
36	RY(7)C2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.728349348 Hartree
37	RY(8)C2 s(0.00%)p1.00(14.09%)d6.10(85.91%)	0.000000000	1.974511849 Hartree
38	RY(9)C2 s(0.00%)p1.00(14.09%)d6.10(85.91%)	0.000000000	1.974511849 Hartree
39	RY(10)C2 s(0.00%)p1.00(0.23%)d99.99(99.77%)	0.000000005	1.736223940 Hartree
40	RY(1)C3 s(0.00%)p1.00(62.89%)d0.59(37.11%)	0.001329562	1.499081078 Hartree
41	RY(2)C3 s(72.78%)p0.37(26.91%)d0.00(0.32%)	0.000141638	1.849120579 Hartree
42	RY(3)C3 s(0.00%)p1.00(83.91%)d0.19(16.09%)	0.000059297	0.769345139 Hartree
43	RY(4)C3 s(30.41%)p2.28(69.39%)d0.01(0.20%)	0.000004324	1.295005339 Hartree
44	RY(5)C3 s(31.11%)p0.01(0.46%)d2.20(68.43%)	0.000000192	2.340633081 Hartree
45	RY(6)C3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.681657765 Hartree
46	RY(7)C3 s(0.00%)p1.00(37.17%)d1.69(62.83%)	0.000000000	1.586993141 Hartree
47	RY(8)C3 s(0.00%)p1.00(16.18%)d5.18(83.82%)	0.000000000	1.792076752 Hartree
48	RY(9)C3 s(1.31%)p0.07(0.09%)d75.40(98.60%)	0.000000001	2.145424632 Hartree
49	RY(10)C3 s(64.46%)p0.05(3.27%)d0.50(32.27%)	0.000000146	2.368140441 Hartree
50	RY(1)H4 s(100.00%)	0.000839330	0.627902678 Hartree
51	RY(1)H5 s(100.00%)	0.000839330	0.627902678 Hartree
52	RY(1)H6 s(100.00%)	0.000839330	0.627902678 Hartree
53	RY(1)H7 s(100.00%)	0.000839330	0.627902678 Hartree

Natural Bond Orbitals

Display Range		- / 53
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1396	1.999997212	-10.190619644 Hartree
2	CR(1)C2	1397	1.999997781	-10.205157309 Hartree
3	CR(1)C3	1398	1.999997212	-10.190619644 Hartree
4	BD(1)C1-C2	1399, 1400	1.988737244	-0.649334307 Hartree
5	BD(2)C1-C2	1401, 1402	1.971991372	-0.270444869 Hartree
6	BD(1)C1-H6	1403, 1404	1.968533937	-0.485999605 Hartree
7	BD(1)C1-H7	1405, 1406	1.968533937	-0.485999605 Hartree
8	BD(1)C2-C3	1407, 1408	1.988737244	-0.649334307 Hartree
9	BD(2)C2-C3	1409, 1410	1.971991372	-0.270444869 Hartree
10	BD(1)C3-H4	1411, 1412	1.968533937	-0.485999605 Hartree
11	BD(1)C3-H5	1413, 1414	1.968533937	-0.485999605 Hartree
12	BD*(1)C1-C2		0.015062800	0.717933301 Hartree
13	BD*(2)C1-C2		0.051000688	0.078702125 Hartree
14	BD*(1)C1-H6		0.014174983	0.470126108 Hartree
15	BD*(1)C1-H7		0.014174983	0.470126108 Hartree
16	BD*(1)C2-C3		0.015062800	0.717933301 Hartree
17	BD*(2)C2-C3		0.051000688	0.078702125 Hartree
18	BD*(1)C3-H4		0.014174983	0.470126108 Hartree
19	BD*(1)C3-H5		0.014174983	0.470126108 Hartree
20	RY(1)C1	1415	0.001329562	1.499081078 Hartree
21	RY(2)C1	1416	0.000141638	1.849120580 Hartree
22	RY(3)C1	1417	0.000059297	0.769345139 Hartree
23	RY(4)C1	1418	0.000004324	1.295005312 Hartree
24	RY(5)C1	1419	0.000000192	2.340632959 Hartree
25	RY(6)C1	1420	0.000000000	1.681657765 Hartree
26	RY(7)C1	1421	0.000000000	1.792076752 Hartree
27	RY(8)C1	1422	0.000000000	1.586993141 Hartree
28	RY(9)C1	1423	0.000000001	2.145424656 Hartree
29	RY(10)C1	1424	0.000000146	2.368140565 Hartree
30	RY(1)C2	1425	0.003354929	0.857842191 Hartree
31	RY(2)C2	1426	0.003354929	0.857842191 Hartree
32	RY(3)C2	1427	0.002344324	1.080056852 Hartree
33	RY(4)C2	1428	0.000103963	3.662010373 Hartree
34	RY(5)C2	1429	0.000001004	1.051759386 Hartree
35	RY(6)C2	1430	0.000001109	3.398607579 Hartree
36	RY(7)C2	1431	0.000000000	1.728349348 Hartree
37	RY(8)C2	1432	0.000000000	1.974511849 Hartree
38	RY(9)C2	1433	0.000000000	1.974511849 Hartree
39	RY(10)C2	1434	0.000000005	1.736223940 Hartree
40	RY(1)C3	1435	0.001329562	1.499081078 Hartree
41	RY(2)C3	1436	0.000141638	1.849120579 Hartree
42	RY(3)C3	1437	0.000059297	0.769345139 Hartree
43	RY(4)C3	1438	0.000004324	1.295005339 Hartree
44	RY(5)C3	1439	0.000000192	2.340633081 Hartree
45	RY(6)C3	1440	0.000000000	1.681657765 Hartree
46	RY(7)C3	1441	0.000000000	1.586993141 Hartree
47	RY(8)C3	1442	0.000000000	1.792076752 Hartree
48	RY(9)C3	1443	0.000000001	2.145424632 Hartree
49	RY(10)C3	1444	0.000000146	2.368140441 Hartree
50	RY(1)H4	1445	0.000839330	0.627902678 Hartree
51	RY(1)H5	1446	0.000839330	0.627902678 Hartree
52	RY(1)H6	1447	0.000839330	0.627902678 Hartree
53	RY(1)H7	1448	0.000839330	0.627902678 Hartree

Quote

SEEN ON A WALL AT THE UNIVERSITY OF ILLINOIS AT CHICAGO CIRCLE: TO DO IS TO BE -- SOCRATES TO BE IS TO DO -- SARTRE OO BE DO BE DO -- SINATRA

WebMO Job Summary

112103: C3H4 allene, 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

Quote