WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C₅H₉O(1-)
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-271.157012937 Hartree
Dipole Moment	8.3742 Debye
Server	batch (526708)
CPU time	108.5 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	15.8777630	0.52962516489
b	1.2303098	0.04103871753
c	1.2282933	0.04097145433

Molecular Orbitals

Display Range		- / 108
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-18.84587 Hartree
2	-	2	-10.05100 Hartree
3	-	2	-10.02890 Hartree
4	-	2	-10.00882 Hartree
5	-	2	-10.00072 Hartree
6	-	2	-9.92860 Hartree
7	-	2	-0.73380 Hartree
8	-	2	-0.63250 Hartree
9	-	2	-0.55222 Hartree
10	-	2	-0.47021 Hartree
11	-	2	-0.41278 Hartree
12	-	2	-0.32662 Hartree
13	-	2	-0.30531 Hartree
14	-	2	-0.28357 Hartree
15	-	2	-0.24446 Hartree
16	-	2	-0.23240 Hartree
17	-	2	-0.19444 Hartree
18	-	2	-0.18801 Hartree
19	-	2	-0.18169 Hartree
20	-	2	-0.15137 Hartree
21	-	2	-0.13342 Hartree
22	-	2	-0.10986 Hartree
23	-	2	0.01287 Hartree
24	-	2	0.04786 Hartree
25	-	0	0.22495 Hartree
26	-	0	0.27113 Hartree
27	-	0	0.27336 Hartree
28	-	0	0.28328 Hartree
29	-	0	0.29611 Hartree
30	-	0	0.30625 Hartree
31	-	0	0.31830 Hartree
32	-	0	0.33338 Hartree
33	-	0	0.36595 Hartree
34	-	0	0.37304 Hartree
35	-	0	0.38750 Hartree
36	-	0	0.41313 Hartree
37	-	0	0.47218 Hartree
38	-	0	0.51360 Hartree
39	-	0	0.61563 Hartree
40	-	0	0.67669 Hartree
41	-	0	0.68213 Hartree
42	-	0	0.70107 Hartree
43	-	0	0.71696 Hartree
44	-	0	0.75246 Hartree
45	-	0	0.78802 Hartree
46	-	0	0.80856 Hartree
47	-	0	0.83876 Hartree
48	-	0	0.86173 Hartree
49	-	0	0.87821 Hartree
50	-	0	0.89560 Hartree
51	-	0	0.91956 Hartree
52	-	0	0.96706 Hartree
53	-	0	0.99086 Hartree
54	-	0	0.99711 Hartree
55	-	0	1.01563 Hartree
56	-	0	1.03363 Hartree
57	-	0	1.04214 Hartree
58	-	0	1.07022 Hartree
59	-	0	1.07500 Hartree
60	-	0	1.08730 Hartree
61	-	0	1.10294 Hartree
62	-	0	1.10872 Hartree
63	-	0	1.12873 Hartree
64	-	0	1.22952 Hartree
65	-	0	1.24900 Hartree
66	-	0	1.26809 Hartree
67	-	0	1.31411 Hartree
68	-	0	1.39031 Hartree
69	-	0	1.51333 Hartree
70	-	0	1.55505 Hartree
71	-	0	1.60391 Hartree
72	-	0	1.66554 Hartree
73	-	0	1.69152 Hartree
74	-	0	1.74758 Hartree
75	-	0	1.79794 Hartree
76	-	0	1.84915 Hartree
77	-	0	1.89846 Hartree
78	-	0	2.02252 Hartree
79	-	0	2.03860 Hartree
80	-	0	2.07055 Hartree
81	-	0	2.07546 Hartree
82	-	0	2.09433 Hartree
83	-	0	2.11406 Hartree
84	-	0	2.12464 Hartree
85	-	0	2.16919 Hartree
86	-	0	2.20284 Hartree
87	-	0	2.26179 Hartree
88	-	0	2.30278 Hartree
89	-	0	2.37023 Hartree
90	-	0	2.44212 Hartree
91	-	0	2.45137 Hartree
92	-	0	2.47072 Hartree
93	-	0	2.53951 Hartree
94	-	0	2.59855 Hartree
95	-	0	2.70030 Hartree
96	-	0	2.71974 Hartree
97	-	0	2.81249 Hartree
98	-	0	2.85917 Hartree
99	-	0	2.88074 Hartree
100	-	0	3.06826 Hartree
101	-	0	3.15040 Hartree
102	-	0	3.27368 Hartree
103	-	0	4.11544 Hartree
104	-	0	4.27347 Hartree
105	-	0	4.36860 Hartree
106	-	0	4.48261 Hartree
107	-	0	4.65501 Hartree
108	-	0	4.68545 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.67642
2	C	-0.44778
3	C	-0.45262
4	C	-0.55199
5	C	0.23447
6	H	0.05340
7	O	-0.77384
8	H	0.17710
9	H	0.20434
10	H	0.17568
11	H	0.20906
12	H	0.21907
13	H	0.20730
14	H	0.21008
15	H	0.21214

Natural Atomic Orbitals

Display Range		- / 108
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999994634	-10.050966134 Hartree
2	C1 Val(2s)	1.108052858	-0.058028147 Hartree
3	C1 Ryd(3s)	0.000302173	1.428866806 Hartree
4	C1 Ryd(4s)	0.000025700	4.330892167 Hartree
5	C1 Val(2p)	1.135045232	0.068706283 Hartree
6	C1 Ryd(3p)	0.001338106	0.720216951 Hartree
7	C1 Val(2p)	1.208643126	0.051772131 Hartree
8	C1 Ryd(3p)	0.000724658	0.761874821 Hartree
9	C1 Val(2p)	1.217048849	0.049709471 Hartree
10	C1 Ryd(3p)	0.001059449	0.793410291 Hartree
11	C1 Ryd(3d)	0.000467757	2.114536567 Hartree
12	C1 Ryd(3d)	0.001130259	2.190623095 Hartree
13	C1 Ryd(3d)	0.000308705	2.002694283 Hartree
14	C1 Ryd(3d)	0.001220050	2.284711457 Hartree
15	C1 Ryd(3d)	0.001061225	2.240452726 Hartree
16	C2 Cor(1s)	1.999994494	-10.028862382 Hartree
17	C2 Val(2s)	1.055874251	-0.010497016 Hartree
18	C2 Ryd(3s)	0.001020074	1.516271217 Hartree
19	C2 Ryd(4s)	0.000041537	4.464629167 Hartree
20	C2 Val(2p)	1.021901190	0.115159240 Hartree
21	C2 Ryd(3p)	0.001661105	0.839857713 Hartree
22	C2 Val(2p)	1.182665246	0.085049032 Hartree
23	C2 Ryd(3p)	0.002167464	0.870838755 Hartree
24	C2 Val(2p)	1.176629103	0.088451975 Hartree
25	C2 Ryd(3p)	0.001753973	0.834857870 Hartree
26	C2 Ryd(3d)	0.000443778	2.189446275 Hartree
27	C2 Ryd(3d)	0.000612942	2.271551925 Hartree
28	C2 Ryd(3d)	0.000264024	2.067450084 Hartree
29	C2 Ryd(3d)	0.001288772	2.347370515 Hartree
30	C2 Ryd(3d)	0.001458014	2.307598752 Hartree
31	C3 Cor(1s)	1.999994325	-10.008781900 Hartree
32	C3 Val(2s)	1.031787769	0.029607347 Hartree
33	C3 Ryd(3s)	0.000819499	1.529941513 Hartree
34	C3 Ryd(4s)	0.000031836	4.513047395 Hartree
35	C3 Val(2p)	1.087443247	0.140240876 Hartree
36	C3 Ryd(3p)	0.003636680	0.889987755 Hartree
37	C3 Val(2p)	1.187323200	0.107928604 Hartree
38	C3 Ryd(3p)	0.003185663	0.950099025 Hartree
39	C3 Val(2p)	1.131838279	0.114711290 Hartree
40	C3 Ryd(3p)	0.002113819	0.894896933 Hartree
41	C3 Ryd(3d)	0.000398692	2.258044876 Hartree
42	C3 Ryd(3d)	0.001416075	2.324830317 Hartree
43	C3 Ryd(3d)	0.000213576	2.084031610 Hartree
44	C3 Ryd(3d)	0.001262521	2.409539635 Hartree
45	C3 Ryd(3d)	0.001150774	2.342947094 Hartree
46	C4 Cor(1s)	1.999996200	-9.928570719 Hartree
47	C4 Val(2s)	0.974735481	0.119132051 Hartree
48	C4 Ryd(3s)	0.001017181	1.242475777 Hartree
49	C4 Ryd(4s)	0.000068264	4.516632536 Hartree
50	C4 Val(2p)	1.041898177	0.222880883 Hartree
51	C4 Ryd(3p)	0.005413063	0.993619761 Hartree
52	C4 Val(2p)	1.156518828	0.196396369 Hartree
53	C4 Ryd(3p)	0.002685177	1.212244926 Hartree
54	C4 Val(2p)	1.360492265	0.129604255 Hartree
55	C4 Ryd(3p)	0.006232415	0.882944039 Hartree
56	C4 Ryd(3d)	0.000654909	2.514062609 Hartree
57	C4 Ryd(3d)	0.000357978	2.290394821 Hartree
58	C4 Ryd(3d)	0.000335639	2.146254017 Hartree
59	C4 Ryd(3d)	0.000939860	2.517084540 Hartree
60	C4 Ryd(3d)	0.000642910	2.355541392 Hartree
61	C5 Cor(1s)	1.999996462	-10.000693745 Hartree
62	C5 Val(2s)	0.896571998	0.141333154 Hartree
63	C5 Ryd(3s)	0.005329366	1.425807168 Hartree
64	C5 Ryd(4s)	0.000108226	3.983442901 Hartree
65	C5 Val(2p)	0.848110212	0.288379143 Hartree
66	C5 Ryd(3p)	0.015474026	0.906541623 Hartree
67	C5 Val(2p)	1.066155511	0.200954199 Hartree
68	C5 Ryd(3p)	0.003857580	1.053663047 Hartree
69	C5 Val(2p)	0.919502614	0.149881742 Hartree
70	C5 Ryd(3p)	0.002469620	0.809004945 Hartree
71	C5 Ryd(3d)	0.002415809	2.572002612 Hartree
72	C5 Ryd(3d)	0.002384908	2.431981508 Hartree
73	C5 Ryd(3d)	0.000274855	2.124305548 Hartree
74	C5 Ryd(3d)	0.001900908	2.609885112 Hartree
75	C5 Ryd(3d)	0.000977823	2.371836837 Hartree
76	H6 Val(1s)	0.941207516	0.220049009 Hartree
77	H6 Ryd(2s)	0.005393185	0.903095435 Hartree
78	O7 Cor(1s)	1.999998247	-18.845820634 Hartree
79	O7 Val(2s)	1.712775461	-0.401785758 Hartree
80	O7 Ryd(3s)	0.000973694	1.920796679 Hartree
81	O7 Ryd(4s)	0.000046717	3.710157962 Hartree
82	O7 Val(2p)	1.574091781	0.006961461 Hartree
83	O7 Ryd(3p)	0.000474480	1.499394879 Hartree
84	O7 Val(2p)	1.841811131	0.017586209 Hartree
85	O7 Ryd(3p)	0.002001409	1.366339424 Hartree
86	O7 Val(2p)	1.631214381	0.023217033 Hartree
87	O7 Ryd(3p)	0.001558129	1.269514530 Hartree
88	O7 Ryd(3d)	0.002355252	2.436170986 Hartree
89	O7 Ryd(3d)	0.002409162	2.324926060 Hartree
90	O7 Ryd(3d)	0.000332298	2.121493007 Hartree
91	O7 Ryd(3d)	0.002827131	2.582382160 Hartree
92	O7 Ryd(3d)	0.000974879	2.279731816 Hartree
93	H8 Val(1s)	0.820317616	0.290905966 Hartree
94	H8 Ryd(2s)	0.002578501	0.828196606 Hartree
95	H9 Val(1s)	0.792379865	0.253063508 Hartree
96	H9 Ryd(2s)	0.003281012	0.872277219 Hartree
97	H10 Val(1s)	0.820558369	0.234597288 Hartree
98	H10 Ryd(2s)	0.003759579	0.850968544 Hartree
99	H11 Val(1s)	0.788725052	0.236405962 Hartree
100	H11 Ryd(2s)	0.002212472	0.814586042 Hartree
101	H12 Val(1s)	0.777691436	0.248373121 Hartree
102	H12 Ryd(2s)	0.003237817	0.813722911 Hartree
103	H13 Val(1s)	0.791541612	0.204424370 Hartree
104	H13 Ryd(2s)	0.001159890	0.770188968 Hartree
105	H14 Val(1s)	0.788168945	0.209729139 Hartree
106	H14 Ryd(2s)	0.001751709	0.789454973 Hartree
107	H15 Val(1s)	0.786387882	0.211669310 Hartree
108	H15 Ryd(2s)	0.001470423	0.787689614 Hartree

Natural Hybrid Orbitals

Display Range		- / 108
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999994634	-10.050966134 Hartree
2	CR(1)C2 s(100.00%)	1.999994494	-10.028862382 Hartree
3	CR(1)C3 s(100.00%)	1.999994325	-10.008781900 Hartree
4	CR(1)C4 s(100.00%)	1.999996200	-9.928570719 Hartree
5	CR(1)C5 s(100.00%)	1.999996462	-10.000693745 Hartree
6	CR(1)O7 s(100.00%)	1.999998247	-18.845820634 Hartree
7	LP(1)O7 s(61.06%)p0.64(38.91%)d0.00(0.03%)	1.981546865	-0.296357739 Hartree
8	LP(2)O7 s(0.05%)p99.99(99.83%)d2.43(0.12%)	1.875949246	0.017071368 Hartree
9	LP(3)O7 s(0.00%)p1.00(99.84%)d0.00(0.16%)	1.619929872	0.023497294 Hartree
10	BD(1)C1(C2) 1s(29.96%)p2.34(70.00%)d0.00(0.04%)	1.036388366	0.068053925 Hartree
11	BD(1)C2(C1) 2s(26.40%)p2.79(73.55%)d0.00(0.06%)	0.969227820	0.096214202 Hartree
12	BD(1)C1(H13) 1s(23.55%)p3.24(76.37%)d0.00(0.09%)	1.207102080	0.019787724 Hartree
13	BD(1)H13(C1) 13s(100.00%)	0.791541055	0.204908559 Hartree
14	BD(1)C1(H14) 1s(23.23%)p3.30(76.68%)d0.00(0.09%)	1.214022403	0.019600353 Hartree
15	BD(1)H14(C1) 14s(100.00%)	0.788164364	0.211129290 Hartree
16	BD(1)C1(H15) 1s(23.26%)p3.30(76.65%)d0.00(0.09%)	1.215283749	0.019722648 Hartree
17	BD(1)H15(C1) 15s(100.00%)	0.786384746	0.212830563 Hartree
18	BD(1)C2(C3) 2s(28.66%)p2.49(71.30%)d0.00(0.04%)	1.044741138	0.096737703 Hartree
19	BD(1)C3(C2) 3s(26.13%)p2.83(73.82%)d0.00(0.05%)	0.975568884	0.121729379 Hartree
20	BD(1)C2(H11) 2s(22.27%)p3.49(77.64%)d0.00(0.09%)	1.208150635	0.050666740 Hartree
21	BD(1)H11(C2) 11s(100.00%)	0.788717954	0.238150018 Hartree
22	BD(1)C2(H12) 2s(22.71%)p3.40(77.21%)d0.00(0.09%)	1.219215838	0.051433595 Hartree
23	BD(1)H12(C2) 12s(100.00%)	0.777678293	0.250776764 Hartree
24	BD(1)C3(C4) 3s(31.03%)p2.22(68.93%)d0.00(0.04%)	1.062175571	0.141105315 Hartree
25	BD(1)C4(C3) 4s(33.49%)p1.98(66.45%)d0.00(0.06%)	0.932298270	0.205248261 Hartree
26	BD(1)C3(H9) 3s(21.42%)p3.66(78.49%)d0.00(0.09%)	1.208091240	0.074485835 Hartree
27	BD(1)H9(C3) 9s(100.00%)	0.792355600	0.256212941 Hartree
28	BD(1)C3(H10) 3s(21.44%)p3.66(78.46%)d0.00(0.09%)	1.196675706	0.072429334 Hartree
29	BD(1)H10(C3) 10s(100.00%)	0.820498870	0.239356478 Hartree
30	BD(1)C4(C5) 4s(37.92%)p1.64(62.02%)d0.00(0.06%)	1.037975609	0.230657392 Hartree
31	BD(1)C5(C4) 5s(41.41%)p1.41(58.53%)d0.00(0.06%)	0.987977167	0.246876145 Hartree
32	BD(2)C4(C5) 4s(0.02%)p99.99(99.95%)d1.42(0.03%)	1.394160545	0.116960701 Hartree
33	BD(2)C5(C4) 5s(0.02%)p99.99(99.86%)d5.73(0.12%)	0.913167331	0.134695520 Hartree
34	BD(1)C4(H8) 4s(28.51%)p2.50(71.41%)d0.00(0.08%)	1.177465134	0.132578057 Hartree
35	BD(1)H8(C4) 8s(100.00%)	0.820305882	0.293014491 Hartree
36	BD(1)C5(H6) 5s(26.48%)p2.77(73.42%)d0.00(0.11%)	1.130162815	0.121171482 Hartree
37	BD(1)H6(C5) 6s(100.00%)	0.940973064	0.227607739 Hartree
38	BD(1)C5(O7) 5s(32.08%)p2.11(67.77%)d0.00(0.14%)	0.710102633	0.312656519 Hartree
39	BD(1)O7(C5) 7s(38.90%)p1.56(60.83%)d0.01(0.27%)	1.292491218	-0.092917205 Hartree
40	RY(1)C1 s(3.48%)p23.95(83.30%)d3.80(13.22%)	0.002009003	1.069129865 Hartree
41	RY(2)C1 s(0.01%)p1.00(67.72%)d0.48(32.27%)	0.000934456	1.273448281 Hartree
42	RY(3)C1 s(12.89%)p6.44(82.99%)d0.32(4.11%)	0.000506820	0.851531777 Hartree
43	RY(4)C1 s(76.38%)p0.19(14.43%)d0.12(9.19%)	0.000157752	1.711506734 Hartree
44	RY(5)C1 s(3.14%)p5.03(15.80%)d25.83(81.06%)	0.000010731	1.912802393 Hartree
45	RY(6)C1 s(2.61%)p1.64(4.29%)d35.68(93.10%)	0.000006539	2.013832659 Hartree
46	RY(7)C1 s(12.07%)p0.07(0.83%)d7.21(87.09%)	0.000004176	2.385900330 Hartree
47	RY(8)C1 s(7.30%)p3.63(26.48%)d9.07(66.22%)	0.000001773	1.935852065 Hartree
48	RY(9)C1 s(41.74%)p0.04(1.54%)d1.36(56.72%)	0.000000221	2.830851337 Hartree
49	RY(10)C1 s(40.39%)p0.07(2.91%)d1.40(56.70%)	0.000000078	2.868418810 Hartree
50	RY(1)C2 s(0.59%)p99.99(86.12%)d22.48(13.29%)	0.002510886	1.220726015 Hartree
51	RY(2)C2 s(0.19%)p99.99(94.49%)d27.93(5.32%)	0.001844656	0.913910147 Hartree
52	RY(3)C2 s(16.09%)p4.08(65.65%)d1.13(18.26%)	0.000917082	1.172544290 Hartree
53	RY(4)C2 s(54.13%)p0.41(22.23%)d0.44(23.64%)	0.000771283	1.570694182 Hartree
54	RY(5)C2 s(0.04%)p21.69(0.90%)d99.99(99.06%)	0.000222080	2.034733073 Hartree
55	RY(6)C2 s(38.56%)p0.08(2.93%)d1.52(58.51%)	0.000148582	2.581633811 Hartree
56	RY(7)C2 s(1.34%)p10.23(13.70%)d63.41(84.96%)	0.000027806	2.149074778 Hartree
57	RY(8)C2 s(32.72%)p0.09(3.05%)d1.96(64.23%)	0.000001239	2.755882853 Hartree
58	RY(9)C2 s(4.59%)p2.37(10.86%)d18.44(84.55%)	0.000001975	2.081853154 Hartree
59	RY(10)C2 s(51.71%)p0.01(0.38%)d0.93(47.91%)	0.000000453	3.211930957 Hartree
60	RY(1)C3 s(0.11%)p99.99(93.85%)d54.07(6.04%)	0.004759737	1.182372339 Hartree
61	RY(2)C3 s(5.82%)p13.12(76.35%)d3.06(17.82%)	0.003387807	1.168130205 Hartree
62	RY(3)C3 s(1.24%)p51.77(63.94%)d28.19(34.82%)	0.001316998	1.351887649 Hartree
63	RY(4)C3 s(32.75%)p0.86(28.10%)d1.20(39.15%)	0.000347112	1.610719345 Hartree
64	RY(5)C3 s(45.62%)p0.03(1.25%)d1.16(53.13%)	0.000149360	1.949504667 Hartree
65	RY(6)C3 s(23.76%)p0.68(16.16%)d2.53(60.08%)	0.000076361	2.291612537 Hartree
66	RY(7)C3 s(15.59%)p0.81(12.70%)d4.60(71.71%)	0.000055327	2.271741051 Hartree
67	RY(8)C3 s(0.05%)p65.75(3.35%)d99.99(96.60%)	0.000011280	2.270974741 Hartree
68	RY(9)C3 s(19.22%)p0.13(2.46%)d4.07(78.31%)	0.000005497	2.616453847 Hartree
69	RY(10)C3 s(55.81%)p0.04(2.14%)d0.75(42.05%)	0.000000749	3.466708026 Hartree
70	RY(1)C4 s(2.61%)p37.05(96.66%)d0.28(0.73%)	0.004126213	0.922117338 Hartree
71	RY(2)C4 s(0.17%)p99.99(91.20%)d51.20(8.63%)	0.002603639	1.340043273 Hartree
72	RY(3)C4 s(0.14%)p99.99(95.90%)d28.52(3.96%)	0.002415959	1.091652809 Hartree
73	RY(4)C4 s(88.79%)p0.03(2.54%)d0.10(8.67%)	0.000623175	1.340348688 Hartree
74	RY(5)C4 s(0.71%)p0.77(0.55%)d99.99(98.74%)	0.000172930	2.202243527 Hartree
75	RY(6)C4 s(12.87%)p0.28(3.62%)d6.49(83.51%)	0.000073276	2.562440575 Hartree
76	RY(7)C4 s(46.07%)p0.08(3.83%)d1.09(50.10%)	0.000067594	3.307753482 Hartree
77	RY(8)C4 s(30.49%)p0.13(3.94%)d2.15(65.57%)	0.000006228	3.082308273 Hartree
78	RY(9)C4 s(16.21%)p0.10(1.68%)d5.06(82.11%)	0.000002962	2.558687660 Hartree
79	RY(10)C4 s(1.99%)p0.13(0.26%)d49.13(97.75%)	0.000000614	2.246227940 Hartree
80	RY(1)C5 s(7.81%)p11.52(89.94%)d0.29(2.25%)	0.012879167	0.975423331 Hartree
81	RY(2)C5 s(11.49%)p3.90(44.76%)d3.81(43.75%)	0.004836698	1.768572510 Hartree
82	RY(3)C5 s(0.01%)p76.65(0.85%)d99.99(99.14%)	0.003787428	2.317715024 Hartree
83	RY(4)C5 s(33.84%)p1.25(42.46%)d0.70(23.70%)	0.002232206	1.595844423 Hartree
84	RY(5)C5 s(38.55%)p0.44(17.12%)d1.15(44.32%)	0.000292693	2.277649287 Hartree
85	RY(6)C5 s(9.31%)p9.49(88.35%)d0.25(2.35%)	0.000066568	1.078741342 Hartree
86	RY(7)C5 s(74.24%)p0.14(10.04%)d0.21(15.72%)	0.000025265	3.506035492 Hartree
87	RY(8)C5 s(19.39%)p0.34(6.63%)d3.82(73.98%)	0.000003107	2.254046482 Hartree
88	RY(9)C5 s(0.31%)p0.23(0.07%)d99.99(99.61%)	0.000000038	2.074800315 Hartree
89	RY(10)C5 s(5.06%)p0.04(0.20%)d18.74(94.75%)	0.000000341	2.404791668 Hartree
90	RY(1)H6 s(100.00%)	0.005627637	0.895536705 Hartree
91	RY(1)O7 s(0.36%)p99.99(98.58%)d2.96(1.06%)	0.002015956	1.351380340 Hartree
92	RY(2)O7 s(0.02%)p99.99(97.20%)d99.99(2.78%)	0.001638231	1.251515253 Hartree
93	RY(3)O7 s(56.33%)p0.63(35.49%)d0.15(8.18%)	0.000217375	1.961483202 Hartree
94	RY(4)O7 s(73.22%)p0.10(7.23%)d0.27(19.55%)	0.000051342	2.964819221 Hartree
95	RY(5)O7 s(32.47%)p0.59(19.26%)d1.49(48.26%)	0.000003941	2.168674703 Hartree
96	RY(6)O7 s(8.79%)p2.59(22.73%)d7.79(68.48%)	0.000000419	2.021588886 Hartree
97	RY(7)O7 s(2.72%)p1.99(5.42%)d33.71(91.85%)	0.000000480	2.219619164 Hartree
98	RY(8)O7 s(1.91%)p0.57(1.08%)d50.77(97.01%)	0.000000025	2.189467420 Hartree
99	RY(9)O7 s(16.74%)p0.57(9.48%)d4.41(73.78%)	0.000000116	3.172535794 Hartree
100	RY(10)O7 s(7.42%)p0.55(4.10%)d11.93(88.48%)	0.000000815	2.204508746 Hartree
101	RY(1)H8 s(100.00%)	0.002590235	0.826088080 Hartree
102	RY(1)H9 s(100.00%)	0.003305276	0.869127786 Hartree
103	RY(1)H10 s(100.00%)	0.003819078	0.846209353 Hartree
104	RY(1)H11 s(100.00%)	0.002219570	0.812841986 Hartree
105	RY(1)H12 s(100.00%)	0.003250959	0.811319268 Hartree
106	RY(1)H13 s(100.00%)	0.001160446	0.769704780 Hartree
107	RY(1)H14 s(100.00%)	0.001756290	0.788054822 Hartree
108	RY(1)H15 s(100.00%)	0.001473558	0.786528361 Hartree

Natural Bond Orbitals

Display Range		- / 108
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1	1.999994634	-10.050966134 Hartree
2	CR(1)C2	2	1.999994494	-10.028862382 Hartree
3	CR(1)C3	3	1.999994325	-10.008781900 Hartree
4	CR(1)C4	4	1.999996200	-9.928570719 Hartree
5	CR(1)C5	5	1.999996462	-10.000693745 Hartree
6	CR(1)O7	6	1.999998247	-18.845820634 Hartree
7	LP(1)O7	7	1.981546865	-0.296357739 Hartree
8	LP(2)O7	8	1.875949246	0.017071368 Hartree
9	LP(3)O7	9	1.619929872	0.023497294 Hartree
10	BD(1)C1-C2	10, 11	1.992516832	-0.367392748 Hartree
11	BD(1)C1-H13	12, 13	1.992249994	-0.340113546 Hartree
12	BD(1)C1-H14	14, 15	1.991734497	-0.336187147 Hartree
13	BD(1)C1-H15	16, 17	1.991743846	-0.335787660 Hartree
14	BD(1)C2-C3	18, 19	1.983030810	-0.328549561 Hartree
15	BD(1)C2-H11	20, 21	1.981721207	-0.303524672 Hartree
16	BD(1)C2-H12	22, 23	1.981240002	-0.301030171 Hartree
17	BD(1)C3-C4	24, 25	1.981444085	-0.318191615 Hartree
18	BD(1)C3-H9	26, 27	1.979886452	-0.275923900 Hartree
19	BD(1)C3-H10	28, 29	1.981126505	-0.274817227 Hartree
20	BD(1)C4-C5	30, 31	1.988953886	-0.357817808 Hartree
21	BD(2)C4-C5	32, 33	1.938982640	-0.014560582 Hartree
22	BD(1)C4-H8	34, 35	1.978475341	-0.246234570 Hartree
23	BD(1)C5-H6	36, 37	1.982896160	-0.241728615 Hartree
24	BD(1)C5-O7	38, 39	1.995983745	-0.578191361 Hartree
25	BD*(1)C1-C2		0.013099354	0.531660875 Hartree
26	BD*(1)C1-H13		0.006393141	0.564809828 Hartree
27	BD*(1)C1-H14		0.010452270	0.566916791 Hartree
28	BD*(1)C1-H15		0.009924648	0.568340872 Hartree
29	BD*(1)C2-C3		0.037279212	0.547016644 Hartree
30	BD*(1)C2-H11		0.015147382	0.592341431 Hartree
31	BD*(1)C2-H12		0.015654129	0.603240530 Hartree
32	BD*(1)C3-C4		0.013029756	0.664545191 Hartree
33	BD*(1)C3-H9		0.020560388	0.606622675 Hartree
34	BD*(1)C3-H10		0.036048071	0.586603039 Hartree
35	BD*(1)C4-C5		0.036998890	0.835351345 Hartree
36	BD*(2)C4-C5		0.368345235	0.266216803 Hartree
37	BD*(1)C4-H8		0.019295676	0.671827118 Hartree
38	BD*(1)C5-H6		0.088239719	0.590507836 Hartree
39	BD*(1)C5-O7		0.006610107	0.797930675 Hartree
40	RY(1)C1	40	0.002009003	1.069129865 Hartree
41	RY(2)C1	41	0.000934456	1.273448281 Hartree
42	RY(3)C1	42	0.000506820	0.851531777 Hartree
43	RY(4)C1	43	0.000157752	1.711506734 Hartree
44	RY(5)C1	44	0.000010731	1.912802393 Hartree
45	RY(6)C1	45	0.000006539	2.013832659 Hartree
46	RY(7)C1	46	0.000004176	2.385900330 Hartree
47	RY(8)C1	47	0.000001773	1.935852065 Hartree
48	RY(9)C1	48	0.000000221	2.830851337 Hartree
49	RY(10)C1	49	0.000000078	2.868418810 Hartree
50	RY(1)C2	50	0.002510886	1.220726015 Hartree
51	RY(2)C2	51	0.001844656	0.913910147 Hartree
52	RY(3)C2	52	0.000917082	1.172544290 Hartree
53	RY(4)C2	53	0.000771283	1.570694182 Hartree
54	RY(5)C2	54	0.000222080	2.034733073 Hartree
55	RY(6)C2	55	0.000148582	2.581633811 Hartree
56	RY(7)C2	56	0.000027806	2.149074778 Hartree
57	RY(8)C2	57	0.000001239	2.755882853 Hartree
58	RY(9)C2	58	0.000001975	2.081853154 Hartree
59	RY(10)C2	59	0.000000453	3.211930957 Hartree
60	RY(1)C3	60	0.004759737	1.182372339 Hartree
61	RY(2)C3	61	0.003387807	1.168130205 Hartree
62	RY(3)C3	62	0.001316998	1.351887649 Hartree
63	RY(4)C3	63	0.000347112	1.610719345 Hartree
64	RY(5)C3	64	0.000149360	1.949504667 Hartree
65	RY(6)C3	65	0.000076361	2.291612537 Hartree
66	RY(7)C3	66	0.000055327	2.271741051 Hartree
67	RY(8)C3	67	0.000011280	2.270974741 Hartree
68	RY(9)C3	68	0.000005497	2.616453847 Hartree
69	RY(10)C3	69	0.000000749	3.466708026 Hartree
70	RY(1)C4	70	0.004126213	0.922117338 Hartree
71	RY(2)C4	71	0.002603639	1.340043273 Hartree
72	RY(3)C4	72	0.002415959	1.091652809 Hartree
73	RY(4)C4	73	0.000623175	1.340348688 Hartree
74	RY(5)C4	74	0.000172930	2.202243527 Hartree
75	RY(6)C4	75	0.000073276	2.562440575 Hartree
76	RY(7)C4	76	0.000067594	3.307753482 Hartree
77	RY(8)C4	77	0.000006228	3.082308273 Hartree
78	RY(9)C4	78	0.000002962	2.558687660 Hartree
79	RY(10)C4	79	0.000000614	2.246227940 Hartree
80	RY(1)C5	80	0.012879167	0.975423331 Hartree
81	RY(2)C5	81	0.004836698	1.768572510 Hartree
82	RY(3)C5	82	0.003787428	2.317715024 Hartree
83	RY(4)C5	83	0.002232206	1.595844423 Hartree
84	RY(5)C5	84	0.000292693	2.277649287 Hartree
85	RY(6)C5	85	0.000066568	1.078741342 Hartree
86	RY(7)C5	86	0.000025265	3.506035492 Hartree
87	RY(8)C5	87	0.000003107	2.254046482 Hartree
88	RY(9)C5	88	0.000000038	2.074800315 Hartree
89	RY(10)C5	89	0.000000341	2.404791668 Hartree
90	RY(1)H6	90	0.005627637	0.895536705 Hartree
91	RY(1)O7	91	0.002015956	1.351380340 Hartree
92	RY(2)O7	92	0.001638231	1.251515253 Hartree
93	RY(3)O7	93	0.000217375	1.961483202 Hartree
94	RY(4)O7	94	0.000051342	2.964819221 Hartree
95	RY(5)O7	95	0.000003941	2.168674703 Hartree
96	RY(6)O7	96	0.000000419	2.021588886 Hartree
97	RY(7)O7	97	0.000000480	2.219619164 Hartree
98	RY(8)O7	98	0.000000025	2.189467420 Hartree
99	RY(9)O7	99	0.000000116	3.172535794 Hartree
100	RY(10)O7	100	0.000000815	2.204508746 Hartree
101	RY(1)H8	101	0.002590235	0.826088080 Hartree
102	RY(1)H9	102	0.003305276	0.869127786 Hartree
103	RY(1)H10	103	0.003819078	0.846209353 Hartree
104	RY(1)H11	104	0.002219570	0.812841986 Hartree
105	RY(1)H12	105	0.003250959	0.811319268 Hartree
106	RY(1)H13	106	0.001160446	0.769704780 Hartree
107	RY(1)H14	107	0.001756290	0.788054822 Hartree
108	RY(1)H15	108	0.001473558	0.786528361 Hartree

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DESK: A WASTEBASKET WITH DRAWERS.

WebMO Job Summary

513668: C5H9O(-1) pentyne primary enolate C1, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

Overview

Rotational Constants

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

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