WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C2H6O
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-155.033799312 Hartree
Dipole Moment	1.5624 Debye
Server	batch (498883)
CPU time	9.3 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	34.9462440	1.16568122604
b	9.3568468	0.31211081367
c	8.1345108	0.27133807349

Display Range		- / 57
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.13708 Hartree
2	-	2	-10.22827 Hartree
3	-	2	-10.17166 Hartree
4	-	2	-1.00875 Hartree
5	-	2	-0.74325 Hartree
6	-	2	-0.60562 Hartree
7	-	2	-0.51034 Hartree
8	-	2	-0.45900 Hartree
9	-	2	-0.39450 Hartree
10	-	2	-0.37880 Hartree
11	-	2	-0.36054 Hartree
12	-	2	-0.32532 Hartree
13	-	2	-0.26157 Hartree
14	-	0	0.07663 Hartree
15	-	0	0.11918 Hartree
16	-	0	0.15742 Hartree
17	-	0	0.16218 Hartree
18	-	0	0.17565 Hartree
19	-	0	0.19932 Hartree
20	-	0	0.21386 Hartree
21	-	0	0.24011 Hartree
22	-	0	0.52860 Hartree
23	-	0	0.55883 Hartree
24	-	0	0.56206 Hartree
25	-	0	0.58428 Hartree
26	-	0	0.67006 Hartree
27	-	0	0.68385 Hartree
28	-	0	0.80856 Hartree
29	-	0	0.85091 Hartree
30	-	0	0.87446 Hartree
31	-	0	0.89557 Hartree
32	-	0	0.90859 Hartree
33	-	0	0.93579 Hartree
34	-	0	0.99242 Hartree
35	-	0	1.02277 Hartree
36	-	0	1.02612 Hartree
37	-	0	1.16343 Hartree
38	-	0	1.37614 Hartree
39	-	0	1.44690 Hartree
40	-	0	1.48428 Hartree
41	-	0	1.65506 Hartree
42	-	0	1.74616 Hartree
43	-	0	1.78979 Hartree
44	-	0	1.92578 Hartree
45	-	0	1.94696 Hartree
46	-	0	2.03686 Hartree
47	-	0	2.16770 Hartree
48	-	0	2.22140 Hartree
49	-	0	2.32840 Hartree
50	-	0	2.38249 Hartree
51	-	0	2.40785 Hartree
52	-	0	2.49372 Hartree
53	-	0	2.61440 Hartree
54	-	0	2.83969 Hartree
55	-	0	3.71803 Hartree
56	-	0	4.17295 Hartree
57	-	0	4.39865 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.69823
2	C	-0.09503
3	O	-0.75510
4	H	0.46939
5	H	0.19040
6	H	0.19040
7	H	0.23004
8	H	0.23406
9	H	0.23406

Display Range		- / 57
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999453675	-10.043748189 Hartree
2	C1 Val(2S)	1.114930808	-0.257394667 Hartree
3	C1 Ryd(3S)	0.000544392	1.232551347 Hartree
4	C1 Ryd(4S)	0.000013004	4.237779428 Hartree
5	C1 Val(2p)	1.144933555	-0.071844177 Hartree
6	C1 Ryd(3p)	0.001892219	0.607556834 Hartree
7	C1 Val(2p)	1.181014092	-0.072180477 Hartree
8	C1 Ryd(3p)	0.001181860	0.605130474 Hartree
9	C1 Val(2p)	1.249990419	-0.074756734 Hartree
10	C1 Ryd(3p)	0.001074158	0.626184507 Hartree
11	C1 Ryd(3d)	0.000868521	2.239195468 Hartree
12	C1 Ryd(3d)	0.000096075	1.812763876 Hartree
13	C1 Ryd(3d)	0.001200015	2.201543800 Hartree
14	C1 Ryd(3d)	0.000334684	1.911613809 Hartree
15	C1 Ryd(3d)	0.000705492	2.103761155 Hartree
16	C2 Cor(1S)	1.999325814	-10.112637124 Hartree
17	C2 Val(2S)	1.026595466	-0.242224906 Hartree
18	C2 Ryd(3S)	0.002634012	1.195780973 Hartree
19	C2 Ryd(4S)	0.000044503	4.226517886 Hartree
20	C2 Val(2p)	0.808950785	-0.060554970 Hartree
21	C2 Ryd(3p)	0.001528439	0.581488174 Hartree
22	C2 Val(2p)	1.036651960	-0.065498784 Hartree
23	C2 Ryd(3p)	0.002199237	0.589002600 Hartree
24	C2 Val(2p)	1.208627507	-0.075389733 Hartree
25	C2 Ryd(3p)	0.001463039	0.718169442 Hartree
26	C2 Ryd(3d)	0.001715964	2.290307400 Hartree
27	C2 Ryd(3d)	0.001171532	1.854051245 Hartree
28	C2 Ryd(3d)	0.001888684	2.188740918 Hartree
29	C2 Ryd(3d)	0.001312161	2.019374567 Hartree
30	C2 Ryd(3d)	0.000920496	2.130755926 Hartree
31	O3 Cor(1S)	1.999837929	-18.953870513 Hartree
32	O3 Val(2S)	1.694438630	-0.867299581 Hartree
33	O3 Ryd(3S)	0.001590777	1.426327245 Hartree
34	O3 Ryd(4S)	0.000006571	3.642401162 Hartree
35	O3 Val(2p)	1.399981716	-0.255382473 Hartree
36	O3 Ryd(3p)	0.002083573	1.167409441 Hartree
37	O3 Val(2p)	1.687375775	-0.282992470 Hartree
38	O3 Ryd(3p)	0.000922500	1.095253605 Hartree
39	O3 Val(2p)	1.960694300	-0.278587856 Hartree
40	O3 Ryd(3p)	0.001993448	1.012928872 Hartree
41	O3 Ryd(3d)	0.001707612	2.563277524 Hartree
42	O3 Ryd(3d)	0.000051672	1.923114999 Hartree
43	O3 Ryd(3d)	0.001921503	1.853865004 Hartree
44	O3 Ryd(3d)	0.001538985	2.011925949 Hartree
45	O3 Ryd(3d)	0.000955472	2.227826420 Hartree
46	H4 Val(1S)	0.529133959	0.142187465 Hartree
47	H4 Ryd(2S)	0.001474038	0.606511668 Hartree
48	H5 Val(1S)	0.807509397	0.069922904 Hartree
49	H5 Ryd(2S)	0.002085756	0.634999598 Hartree
50	H6 Val(1S)	0.807509397	0.069922904 Hartree
51	H6 Ryd(2S)	0.002085756	0.634999598 Hartree
52	H7 Val(1S)	0.769187826	0.084942329 Hartree
53	H7 Ryd(2S)	0.000770335	0.649286165 Hartree
54	H8 Val(1S)	0.764420264	0.096614771 Hartree
55	H8 Ryd(2S)	0.001519988	0.655470835 Hartree
56	H9 Val(1S)	0.764420264	0.096614771 Hartree
57	H9 Ryd(2S)	0.001519988	0.655470835 Hartree

Display Range		- / 57
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(27.77%)p2.60(72.19%)d0.00(0.04%)	1.006752022	-0.099375111 Hartree
2	BD(1)C2(C1) 2s(28.97%)p2.45(70.98%)d0.00(0.05%)	0.997444385	-0.096191729 Hartree
3	BD(1)C1(H7) 1s(23.86%)p3.19(76.08%)d0.00(0.06%)	1.220659514	-0.119092597 Hartree
4	BD(1)H7(C1) 7s(100.00%)	0.769187803	0.084842796 Hartree
5	BD(1)C1(H8) 1s(24.19%)p3.13(75.75%)d0.00(0.06%)	1.233586213	-0.119912657 Hartree
6	BD(1)H8(C1) 8s(100.00%)	0.764417663	0.097691007 Hartree
7	BD(1)C1(H9) 1s(24.19%)p3.13(75.75%)d0.00(0.06%)	1.233586213	-0.119912657 Hartree
8	BD(1)H9(C1) 9s(100.00%)	0.764417663	0.097691007 Hartree
9	BD(1)C2(O3) 2s(20.92%)p3.77(78.84%)d0.01(0.24%)	0.671582647	-0.064258662 Hartree
10	BD(1)O3(C2) 3s(29.55%)p2.38(70.37%)d0.00(0.08%)	1.340237546	-0.420739736 Hartree
11	BD(1)C2(H5) 2s(25.15%)p2.97(74.77%)d0.00(0.08%)	1.209306931	-0.127448076 Hartree
12	BD(1)H5(C2) 5s(100.00%)	0.807484861	0.073045301 Hartree
13	BD(1)C2(H6) 2s(25.15%)p2.97(74.77%)d0.00(0.08%)	1.209306931	-0.127448076 Hartree
14	BD(1)H6(C2) 6s(100.00%)	0.807484861	0.073045301 Hartree
15	BD(1)O3(H4) 3s(19.68%)p4.08(80.21%)d0.01(0.11%)	1.465525135	-0.391802610 Hartree
16	BD(1)H4(O3) 4s(100.00%)	0.529130286	0.143918108 Hartree
17	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999453385	-10.043500118 Hartree
18	CR(1)C2 s(100.00%)	1.999325018	-10.112556181 Hartree
19	CR(1)O3 s(100.00%)p0.00(0.00%)	1.999838357	-18.953943031 Hartree
20	LP(1)O3 s(50.80%)p0.97(49.14%)d0.00(0.06%)	1.983031897	-0.590409764 Hartree
21	LP(2)O3 s(0.00%)p1.00(99.91%)d0.00(0.09%)	1.962926425	-0.280379977 Hartree
22	RY*(1)C1 s(2.14%)p43.47(93.08%)d2.23(4.78%)	0.002290537	0.764708753 Hartree
23	RY*(2)C1 s(0.00%)p1.00(77.12%)d0.30(22.88%)	0.001171847	0.986331760 Hartree
24	RY*(3)C1 s(39.63%)p1.48(58.63%)d0.04(1.74%)	0.000383811	0.858939713 Hartree
25	RY*(4)C1 s(47.97%)p0.85(40.60%)d0.24(11.43%)	0.000200368	1.149543249 Hartree
26	RY*(5)C1 s(0.00%)p1.00(21.34%)d3.69(78.66%)	0.000083475	1.779603633 Hartree
27	RY*(6)C1 s(14.53%)p0.21(3.03%)d5.67(82.44%)	0.000059000	2.145170054 Hartree
28	RY*(7)C1 s(0.00%)p1.00(1.62%)d60.64(98.38%)	0.000000000	1.870691694 Hartree
29	RY*(8)C1 s(94.39%)p0.03(2.43%)d0.03(3.18%)	0.000000211	3.962675673 Hartree
30	RY*(9)C1 s(1.21%)p1.84(2.21%)d80.10(96.58%)	0.000004626	1.965762951 Hartree
31	RY*(10)C1 s(0.11%)p1.72(0.19%)d99.99(99.70%)	0.000001749	2.076522116 Hartree
32	RY*(1)C2 s(28.70%)p1.85(53.02%)d0.64(18.29%)	0.002660515	1.056130926 Hartree
33	RY*(2)C2 s(0.00%)p1.00(25.18%)d2.97(74.82%)	0.001834326	1.583356063 Hartree
34	RY*(3)C2 s(5.37%)p8.88(47.75%)d8.72(46.88%)	0.001418205	1.321089596 Hartree
35	RY*(4)C2 s(0.00%)p1.00(48.91%)d1.04(51.09%)	0.001272504	1.582012477 Hartree
36	RY*(5)C2 s(8.26%)p6.19(51.17%)d4.91(40.57%)	0.000598634	1.292943686 Hartree
37	RY*(6)C2 s(2.99%)p12.07(36.04%)d20.42(60.97%)	0.000235782	1.711758935 Hartree
38	RY*(7)C2 s(60.47%)p0.12(7.27%)d0.53(32.26%)	0.000043535	1.666312917 Hartree
39	RY*(8)C2 s(90.99%)p0.05(4.95%)d0.04(4.06%)	0.000000062	3.866145164 Hartree
40	RY*(9)C2 s(0.00%)p1.00(26.02%)d2.84(73.98%)	0.000000000	1.590785756 Hartree
41	RY*(10)C2 s(3.05%)p0.10(0.31%)d31.72(96.64%)	0.000000124	2.095250818 Hartree
42	RY*(1)O3 s(0.00%)p1.00(94.05%)d0.06(5.95%)	0.001721513	1.034024360 Hartree
43	RY*(2)O3 s(23.53%)p2.64(62.22%)d0.61(14.25%)	0.001545033	1.258391676 Hartree
44	RY*(3)O3 s(51.91%)p0.86(44.85%)d0.06(3.25%)	0.000219859	1.526390376 Hartree
45	RY*(4)O3 s(16.57%)p3.96(65.60%)d1.08(17.83%)	0.000022610	1.334432474 Hartree
46	RY*(5)O3 s(99.56%)p0.00(0.32%)d0.00(0.13%)	0.000001104	3.653407492 Hartree
47	RY*(6)O3 s(6.35%)p2.12(13.48%)d12.63(80.17%)	0.000005823	2.303010697 Hartree
48	RY*(7)O3 s(0.00%)p1.00(2.87%)d33.85(97.13%)	0.000003107	1.924333909 Hartree
49	RY*(8)O3 s(0.00%)p1.00(3.18%)d30.48(96.82%)	0.000009878	1.833342726 Hartree
50	RY*(9)O3 s(0.70%)p14.02(9.76%)d99.99(89.54%)	0.000008281	1.951045371 Hartree
51	RY*(10)O3 s(1.37%)p2.97(4.06%)d69.26(94.57%)	0.000003895	2.105093366 Hartree
52	RY*(1)H4 s(100.00%)	0.001477711	0.604781025 Hartree
53	RY*(1)H5 s(100.00%)	0.002110292	0.631877202 Hartree
54	RY*(1)H6 s(100.00%)	0.002110292	0.631877202 Hartree
55	RY*(1)H7 s(100.00%)	0.000770358	0.649385698 Hartree
56	RY*(1)H8 s(100.00%)	0.001522589	0.654394598 Hartree
57	RY*(1)H9 s(100.00%)	0.001522589	0.654394598 Hartree

Display Range		- / 57
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	58, 59	1.991897765	-0.598336899 Hartree
2	BD(1)C1-H7	60, 61	1.985594951	-0.490652123 Hartree
3	BD(1)C1-H8	62, 63	1.989698043	-0.486033925 Hartree
4	BD(1)C1-H9	64, 65	1.989698043	-0.486033925 Hartree
5	BD(1)C2-O3	66, 67	1.996157568	-0.790960124 Hartree
6	BD(1)C2-H5	68, 69	1.989587043	-0.500634058 Hartree
7	BD(1)C2-H6	70, 71	1.989587044	-0.500634059 Hartree
8	BD(1)O3-H4	72, 73	1.989551170	-0.689656004 Hartree
9	CR(1)C1	74	1.999453385	-10.043500118 Hartree
10	CR(1)C2	75	1.999325018	-10.112556181 Hartree
11	CR(1)O3	76	1.999838357	-18.953943031 Hartree
12	LP(1)O3	77	1.983031897	-0.590409764 Hartree
13	LP(2)O3	78	1.962926425	-0.280379977 Hartree
14	RY*(1)C1	79	0.002290537	0.764708753 Hartree
15	RY*(2)C1	80	0.001171847	0.986331760 Hartree
16	RY*(3)C1	81	0.000383811	0.858939713 Hartree
17	RY*(4)C1	82	0.000200368	1.149543249 Hartree
18	RY*(5)C1	83	0.000083475	1.779603633 Hartree
19	RY*(6)C1	84	0.000059000	2.145170054 Hartree
20	RY*(7)C1	85	0.000000000	1.870691694 Hartree
21	RY*(8)C1	86	0.000000211	3.962675673 Hartree
22	RY*(9)C1	87	0.000004626	1.965762951 Hartree
23	RY*(10)C1	88	0.000001749	2.076522116 Hartree
24	RY*(1)C2	89	0.002660515	1.056130926 Hartree
25	RY*(2)C2	90	0.001834326	1.583356063 Hartree
26	RY*(3)C2	91	0.001418205	1.321089596 Hartree
27	RY*(4)C2	92	0.001272504	1.582012477 Hartree
28	RY*(5)C2	93	0.000598634	1.292943686 Hartree
29	RY*(6)C2	94	0.000235782	1.711758935 Hartree
30	RY*(7)C2	95	0.000043535	1.666312917 Hartree
31	RY*(8)C2	96	0.000000062	3.866145164 Hartree
32	RY*(9)C2	97	0.000000000	1.590785756 Hartree
33	RY*(10)C2	98	0.000000124	2.095250818 Hartree
34	RY*(1)O3	99	0.001721513	1.034024360 Hartree
35	RY*(2)O3	100	0.001545033	1.258391676 Hartree
36	RY*(3)O3	101	0.000219859	1.526390376 Hartree
37	RY*(4)O3	102	0.000022610	1.334432474 Hartree
38	RY*(5)O3	103	0.000001104	3.653407492 Hartree
39	RY*(6)O3	104	0.000005823	2.303010697 Hartree
40	RY*(7)O3	105	0.000003107	1.924333909 Hartree
41	RY*(8)O3	106	0.000009878	1.833342726 Hartree
42	RY*(9)O3	107	0.000008281	1.951045371 Hartree
43	RY*(10)O3	108	0.000003895	2.105093366 Hartree
44	RY*(1)H4	109	0.001477711	0.604781025 Hartree
45	RY*(1)H5	110	0.002110292	0.631877202 Hartree
46	RY*(1)H6	111	0.002110292	0.631877202 Hartree
47	RY*(1)H7	112	0.000770358	0.649385698 Hartree
48	RY*(1)H8	113	0.001522589	0.654394598 Hartree
49	RY*(1)H9	114	0.001522589	0.654394598 Hartree
50	BD*(1)C1-C2		0.012298641	0.402770059 Hartree
51	BD*(1)C1-H7		0.004252365	0.456402323 Hartree
52	BD*(1)C1-H8		0.008305832	0.463812275 Hartree
53	BD*(1)C1-H9		0.008305832	0.463812275 Hartree
54	BD*(1)C2-O3		0.015662625	0.305961726 Hartree
55	BD*(1)C2-H5		0.027204747	0.446231283 Hartree
56	BD*(1)C2-H6		0.027204747	0.446231283 Hartree
57	BD*(1)O3-H4		0.005104250	0.441771502 Hartree

IT CANNOT BE MY BEAUTY, FOR I HAVE NONE; AND IT CANNOT BE MY WIT, FOR HE HAS NOT ENOUGH TO KNOW THAT I HAVE ANY. -- CATHARINE SEDLEY, PUZZLED ABOUT WHY SHE WAS MISTRESS TO JAMES II