WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Method	B3LYP
Stoichiometry	C2H5O(1-)
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-154.397511624 Hartree
Dipole Moment	3.1967 Debye
Server	class (62631)
CPU time	4.8 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	38.3191181	1.27818819578
b	9.6582457	0.32216439881
c	8.5430155	0.28496432355

Atom	Symbol	Charge
1	C	-0.404569
2	C	0.151262
3	O	-0.735210
4	H	-0.087199
5	H	-0.087199
6	H	0.071116
7	H	0.071116
8	H	0.020681

					Show all
Orbital	Symmetry	Occupancy	Spin	Energy ()	Actions
1	-	2	-	-18.77389
2	-	2	-	-9.98245
3	-	2	-	-9.96427
4	-	2	-	-0.66356
5	-	2	-	-0.49379
6	-	2	-	-0.33856
7	-	2	-	-0.21549
8	-	2	-	-0.20145
9	-	2	-	-0.13884
10	-	2	-	-0.12431
11	-	2	-	-0.08968
12	-	2	-	0.06696
13	-	2	-	0.06928
14	-	0	-	0.29973
15	-	0	-	0.34566
16	-	0	-	0.35478
17	-	0	-	0.35628
18	-	0	-	0.40765
19	-	0	-	0.45863
20	-	0	-	0.4977
21	-	0	-	0.76382
22	-	0	-	0.76964
23	-	0	-	0.80746
24	-	0	-	0.87584
25	-	0	-	0.89345
26	-	0	-	0.90913
27	-	0	-	1.04594
28	-	0	-	1.05125
29	-	0	-	1.09649
30	-	0	-	1.10265
31	-	0	-	1.12866
32	-	0	-	1.16893
33	-	0	-	1.24551
34	-	0	-	1.33898
35	-	0	-	1.34474
36	-	0	-	1.59582
37	-	0	-	1.70768
38	-	0	-	1.74199
39	-	0	-	1.83214
40	-	0	-	1.99869
41	-	0	-	2.08518
42	-	0	-	2.12492
43	-	0	-	2.17062
44	-	0	-	2.25639
45	-	0	-	2.41189
46	-	0	-	2.41391
47	-	0	-	2.47888
48	-	0	-	2.50136
49	-	0	-	2.71268
50	-	0	-	2.82412
51	-	0	-	2.96763
52	-	0	-	3.16074
53	-	0	-	3.99293
54	-	0	-	4.36568
55	-	0	-	4.61584
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.69622
2	C	-0.00230
3	O	-0.91432
4	H	0.04475
5	H	0.04475
6	H	0.18311
7	H	0.18311
8	H	0.15712

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	C1 Cor(1S)	1.999451458	-	-9.839505894
2	C1 Val(2S)	1.146293931	-	-0.057456299
3	C1 Ryd(3S)	0.000559302	-	1.419726042
4	C1 Ryd(4S)	0.000011442	-	4.420125564
5	C1 Val(2p)	1.155594289	-	0.137300586
6	C1 Ryd(3p)	0.001357018	-	0.832773989
7	C1 Val(2p)	1.181953114	-	0.129794407
8	C1 Ryd(3p)	0.001690131	-	0.774742701
9	C1 Val(2p)	1.204624521	-	0.133312194
10	C1 Ryd(3p)	0.001153891	-	0.817994685
11	C1 Ryd(3d)	0.000371306	-	2.311836973
12	C1 Ryd(3d)	0.000082806	-	2.043485567
13	C1 Ryd(3d)	0.001485001	-	2.363849602
14	C1 Ryd(3d)	0.001055484	-	2.225370202
15	C1 Ryd(3d)	0.000533684	-	2.282591429
16	C2 Cor(1S)	1.999494544	-	-9.868313015
17	C2 Val(2S)	0.970613757	-	0.025464999
18	C2 Ryd(3S)	0.006705886	-	1.449695361
19	C2 Ryd(4S)	0.000036722	-	4.423552055
20	C2 Val(2p)	0.836859965	-	0.221450197
21	C2 Ryd(3p)	0.013993078	-	0.871263401
22	C2 Val(2p)	1.029397715	-	0.186111590
23	C2 Ryd(3p)	0.002701259	-	0.856596731
24	C2 Val(2p)	1.130591532	-	0.174770162
25	C2 Ryd(3p)	0.002635910	-	0.936426324
26	C2 Ryd(3d)	0.002949597	-	2.465363949
27	C2 Ryd(3d)	0.002956479	-	2.272388046
28	C2 Ryd(3d)	0.001201681	-	2.282824753
29	C2 Ryd(3d)	0.001486711	-	2.389195979
30	C2 Ryd(3d)	0.000671125	-	2.347792457
31	O3 Cor(1S)	1.999852132	-	-18.541448724
32	O3 Val(2S)	1.726244078	-	-0.553777301
33	O3 Ryd(3S)	0.002154880	-	1.588151620
34	O3 Ryd(4S)	0.000003763	-	3.753069402
35	O3 Val(2p)	1.534532880	-	0.050887902
36	O3 Ryd(3p)	0.000644772	-	1.444062428
37	O3 Val(2p)	1.807750774	-	0.077437852
38	O3 Ryd(3p)	0.001693646	-	1.340652021
39	O3 Val(2p)	1.835737071	-	0.078813689
40	O3 Ryd(3p)	0.001834392	-	1.350535148
41	O3 Ryd(3d)	0.001298425	-	2.482972465
42	O3 Ryd(3d)	0.001336884	-	2.388318879
43	O3 Ryd(3d)	0.000065996	-	2.177103977
44	O3 Ryd(3d)	0.000933603	-	2.733305659
45	O3 Ryd(3d)	0.000237111	-	2.404497367
46	H4 Val(1S)	0.947357225	-	0.223946059
47	H4 Ryd(2S)	0.007893215	-	0.919432152
48	H5 Val(1S)	0.947357225	-	0.223946059
49	H5 Ryd(2S)	0.007893215	-	0.919432152
50	H6 Val(1S)	0.812635692	-	0.260125018
51	H6 Ryd(2S)	0.004256287	-	0.844005700
52	H7 Val(1S)	0.812635692	-	0.260125018
53	H7 Ryd(2S)	0.004256287	-	0.844005700
54	H8 Val(1S)	0.836832601	-	0.234612307
55	H8 Ryd(2S)	0.006048816	-	0.837222322

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	BD(1)C1(C2) 1s(30.26%)p2.30(69.72%)d0.00(0.02%)	1.127098167	-	0.092082535
2	BD(1)C2(C1) 2s(26.49%)p2.77(73.45%)d0.00(0.06%)	0.942435938	-	0.155191861
3	BD(1)C1(H6) 1s(23.19%)p3.31(76.73%)d0.00(0.07%)	1.194208802	-	0.088600543
4	BD(1)H6(C1) 6s(100.00%)	0.812618987	-	0.262726931
5	BD(1)C1(H7) 1s(23.19%)p3.31(76.73%)d0.00(0.07%)	1.194208802	-	0.088600543
6	BD(1)H7(C1) 7s(100.00%)	0.812618987	-	0.262726931
7	BD(1)C1(H8) 1s(23.34%)p3.28(76.58%)d0.00(0.07%)	1.175979337	-	0.085993308
8	BD(1)H8(C1) 8s(100.00%)	0.836784296	-	0.238834172
9	BD(1)C2(O3) 2s(29.39%)p2.40(70.44%)d0.01(0.16%)	0.746320699	-	0.244056064
10	BD(1)O3(C2) 3s(35.40%)p1.82(64.53%)d0.00(0.07%)	1.256270021	-	-0.104852991
11	BD(1)C2(H4) 2s(22.13%)p3.51(77.77%)d0.00(0.10%)	1.144616094	-	0.123185524
12	BD(1)H4(C2) 4s(100.00%)	0.946890171	-	0.234693112
13	BD(1)C2(H5) 2s(22.13%)p3.51(77.77%)d0.00(0.10%)	1.144616094	-	0.123185524
14	BD(1)H5(C2) 5s(100.00%)	0.946890171	-	0.234693112
15	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999450576	-	-9.839230127
16	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999495605	-	-9.868097444
17	CR(1)O3 s(100.00%)p0.00(0.00%)	1.999851314	-	-18.542343487
18	LP(1)O3 s(64.63%)p0.55(35.36%)d0.00(0.01%)	1.982819030	-	-0.388072725
19	LP(2)O3 s(0.00%)p1.00(99.93%)d0.00(0.07%)	1.837131644	-	0.078323928
20	LP(3)O3 s(0.09%)p99.99(99.83%)d0.89(0.08%)	1.834517774	-	0.077403307
21	RY*(1)C1 s(16.80%)p4.91(82.49%)d0.04(0.71%)	0.002295997	-	0.941228689
22	RY*(2)C1 s(0.00%)p1.00(95.00%)d0.05(5.00%)	0.001199257	-	0.862134002
23	RY*(3)C1 s(12.05%)p5.70(68.70%)d1.60(19.25%)	0.001123679	-	1.171614603
24	RY*(4)C1 s(0.00%)p1.00(3.81%)d25.28(96.19%)	0.000430246	-	2.208175680
25	RY*(5)C1 s(11.09%)p0.87(9.60%)d7.15(79.31%)	0.000138519	-	2.124248805
26	RY*(6)C1 s(58.77%)p0.59(34.42%)d0.12(6.81%)	0.000083391	-	1.465300330
27	RY*(7)C1 s(0.00%)p1.00(1.29%)d76.40(98.71%)	-0.000000000	-	2.149822726
28	RY*(8)C1 s(96.03%)p0.02(2.15%)d0.02(1.81%)	0.000000078	-	4.109662257
29	RY*(9)C1 s(4.27%)p0.60(2.56%)d21.82(93.17%)	0.000000006	-	2.226156005
30	RY*(10)C1 s(1.00%)p0.21(0.21%)d98.53(98.79%)	0.000000522	-	2.221551850
31	RY*(1)C2 s(9.68%)p8.61(83.32%)d0.72(7.00%)	0.011798077	-	0.937248651
32	RY*(2)C2 s(26.49%)p1.34(35.49%)d1.44(38.03%)	0.006260986	-	1.583287104
33	RY*(3)C2 s(0.00%)p1.00(32.04%)d2.12(67.96%)	0.004627277	-	1.835790343
34	RY*(4)C2 s(0.00%)p1.00(53.91%)d0.86(46.09%)	0.001109820	-	1.714094098
35	RY*(5)C2 s(18.38%)p2.90(53.33%)d1.54(28.28%)	0.000856011	-	1.430787419
36	RY*(6)C2 s(28.90%)p0.49(14.14%)d1.97(56.96%)	0.000106006	-	2.260937927
37	RY*(7)C2 s(33.26%)p0.32(10.50%)d1.69(56.24%)	0.000043206	-	2.136105584
38	RY*(8)C2 s(82.78%)p0.04(3.30%)d0.17(13.92%)	0.000007609	-	4.146126608
39	RY*(9)C2 s(0.00%)p1.00(14.18%)d6.05(85.82%)	-0.000000000	-	1.937711671
40	RY*(10)C2 s(0.37%)p0.95(0.35%)d99.99(99.28%)	0.000002541	-	2.274972055
41	RY*(1)O3 s(0.00%)p1.00(98.13%)d0.02(1.87%)	0.001838160	-	1.351231625
42	RY*(2)O3 s(2.84%)p33.42(95.05%)d0.74(2.11%)	0.001789807	-	1.343432725
43	RY*(3)O3 s(30.55%)p2.22(67.90%)d0.05(1.55%)	0.000075521	-	1.566671877
44	RY*(4)O3 s(98.86%)p0.01(1.14%)d0.00(0.00%)	0.000001761	-	3.807518745
45	RY*(5)O3 s(66.91%)p0.49(33.09%)d0.00(0.00%)	0.000004570	-	1.394670263
46	RY*(6)O3 s(0.20%)p9.26(1.82%)d99.99(97.98%)	0.000008518	-	2.465486725
47	RY*(7)O3 s(0.00%)p1.00(1.09%)d91.11(98.91%)	0.000000727	-	2.392896743
48	RY*(8)O3 s(0.00%)p1.00(0.86%)d99.99(99.14%)	0.000003812	-	2.172319398
49	RY*(9)O3 s(0.22%)p2.67(0.60%)d99.99(99.18%)	0.000006651	-	2.751979725
50	RY*(10)O3 s(0.29%)p2.40(0.69%)d99.99(99.03%)	0.000001097	-	2.407916528
51	RY*(1)H4 s(100.00%)	0.008360269	-	0.908685100
52	RY*(1)H5 s(100.00%)	0.008360269	-	0.908685100
53	RY*(1)H6 s(100.00%)	0.004272992	-	0.841403787
54	RY*(1)H7 s(100.00%)	0.004272992	-	0.841403787
55	RY*(1)H8 s(100.00%)	0.006097121	-	0.833000457

					Show all
Orbital	Description	NHOs	Occupancy	Spin	Energy ()	Actions
1	BD(1)C1-C2	126, 127	1.993547033	-	-0.334488847
2	BD(1)C1-H6	128, 129	1.992814912	-	-0.284896881
3	BD(1)C1-H7	130, 131	1.992814911	-	-0.284896881
4	BD(1)C1-H8	132, 133	1.994332554	-	-0.292295349
5	BD(1)C2-O3	134, 135	1.997061227	-	-0.611856236
6	BD(1)C2-H4	136, 137	1.984304763	-	-0.222079593
7	BD(1)C2-H5	138, 139	1.984304763	-	-0.222079593
8	CR(1)C1	140	1.999450576	-	-9.839230127
9	CR(1)C2	141	1.999495605	-	-9.868097444
10	CR(1)O3	142	1.999851314	-	-18.542343487
11	LP(1)O3	143	1.982819029	-	-0.388072725
12	LP(2)O3	144	1.837131644	-	0.078323928
13	LP(3)O3	145	1.834517774	-	0.077403307
14	RY*(1)C1	146	0.002295997	-	0.941228689
15	RY*(2)C1	147	0.001199257	-	0.862134002
16	RY*(3)C1	148	0.001123679	-	1.171614603
17	RY*(4)C1	149	0.000430246	-	2.208175680
18	RY*(5)C1	150	0.000138519	-	2.124248805
19	RY*(6)C1	151	0.000083391	-	1.465300330
20	RY*(7)C1	152	-0.000000000	-	2.149822726
21	RY*(8)C1	153	0.000000078	-	4.109662257
22	RY*(9)C1	154	0.000000006	-	2.226156005
23	RY*(10)C1	155	0.000000522	-	2.221551850
24	RY*(1)C2	156	0.011798077	-	0.937248651
25	RY*(2)C2	157	0.006260986	-	1.583287104
26	RY*(3)C2	158	0.004627277	-	1.835790343
27	RY*(4)C2	159	0.001109820	-	1.714094098
28	RY*(5)C2	160	0.000856011	-	1.430787419
29	RY*(6)C2	161	0.000106006	-	2.260937927
30	RY*(7)C2	162	0.000043206	-	2.136105584
31	RY*(8)C2	163	0.000007609	-	4.146126608
32	RY*(9)C2	164	-0.000000000	-	1.937711671
33	RY*(10)C2	165	0.000002541	-	2.274972055
34	RY*(1)O3	166	0.001838160	-	1.351231625
35	RY*(2)O3	167	0.001789807	-	1.343432725
36	RY*(3)O3	168	0.000075521	-	1.566671877
37	RY*(4)O3	169	0.000001761	-	3.807518745
38	RY*(5)O3	170	0.000004570	-	1.394670263
39	RY*(6)O3	171	0.000008518	-	2.465486725
40	RY*(7)O3	172	0.000000727	-	2.392896743
41	RY*(8)O3	173	0.000003812	-	2.172319398
42	RY*(9)O3	174	0.000006651	-	2.751979725
43	RY*(10)O3	175	0.000001097	-	2.407916528
44	RY*(1)H4	176	0.008360269	-	0.908685100
45	RY*(1)H5	177	0.008360269	-	0.908685100
46	RY*(1)H6	178	0.004272992	-	0.841403787
47	RY*(1)H7	179	0.004272992	-	0.841403787
48	RY*(1)H8	180	0.006097121	-	0.833000457
49	BD*(1)C1-C2		0.075987072	-	0.581763243
50	BD*(1)C1-H6		0.014012877	-	0.636224355
51	BD*(1)C1-H7		0.014012877	-	0.636224354
52	BD*(1)C1-H8		0.018431078	-	0.617122828
53	BD*(1)C2-O3		0.005529491	-	0.751059308
54	BD*(1)C2-H4		0.107201502	-	0.579958228
55	BD*(1)C2-H5		0.107201502	-	0.579958228

MORNING PEOPLE ARE USUALLY ADMIRED AS EARLY BIRDS. RECALL BEN FRANKLIN'S APHORISM THAT THE EARLY BIRD GETS THE WORM. I IDENTIFY WITH THE WORM. -- CRAIG JAGGER, MINNEAPOLIS, KS.