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	-155.033805303 Hartree
Dipole Moment	1.5624 Debye
Server	batch (203338)
CPU time	3.4 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	34.9494102	1.16578683911
b	9.3565177	0.31209983608
c	8.1343728	0.27133347030

Atom	Symbol	Charge
1	C	-0.441617
2	C	-0.025930
3	O	-0.613154
4	H	0.389402
5	H	0.117969
6	H	0.117969
7	H	0.139681
8	H	0.157840
9	H	0.157840

Display Range		- / 57
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.13708 Hartree
2	-	2	-10.22827 Hartree
3	-	2	-10.17167 Hartree
4	-	2	-1.00875 Hartree
5	-	2	-0.74326 Hartree
6	-	2	-0.60562 Hartree
7	-	2	-0.51033 Hartree
8	-	2	-0.45899 Hartree
9	-	2	-0.39452 Hartree
10	-	2	-0.37881 Hartree
11	-	2	-0.36053 Hartree
12	-	2	-0.32533 Hartree
13	-	2	-0.26157 Hartree
14	-	0	0.07662 Hartree
15	-	0	0.11919 Hartree
16	-	0	0.15740 Hartree
17	-	0	0.16217 Hartree
18	-	0	0.17564 Hartree
19	-	0	0.19931 Hartree
20	-	0	0.21387 Hartree
21	-	0	0.24014 Hartree
22	-	0	0.52859 Hartree
23	-	0	0.55880 Hartree
24	-	0	0.56206 Hartree
25	-	0	0.58428 Hartree
26	-	0	0.67010 Hartree
27	-	0	0.68387 Hartree
28	-	0	0.80856 Hartree
29	-	0	0.85088 Hartree
30	-	0	0.87446 Hartree
31	-	0	0.89557 Hartree
32	-	0	0.90855 Hartree
33	-	0	0.93577 Hartree
34	-	0	0.99241 Hartree
35	-	0	1.02277 Hartree
36	-	0	1.02609 Hartree
37	-	0	1.16344 Hartree
38	-	0	1.37611 Hartree
39	-	0	1.44690 Hartree
40	-	0	1.48431 Hartree
41	-	0	1.65506 Hartree
42	-	0	1.74617 Hartree
43	-	0	1.78976 Hartree
44	-	0	1.92573 Hartree
45	-	0	1.94699 Hartree
46	-	0	2.03688 Hartree
47	-	0	2.16769 Hartree
48	-	0	2.22135 Hartree
49	-	0	2.32849 Hartree
50	-	0	2.38254 Hartree
51	-	0	2.40783 Hartree
52	-	0	2.49368 Hartree
53	-	0	2.61447 Hartree
54	-	0	2.83969 Hartree
55	-	0	3.71803 Hartree
56	-	0	4.17295 Hartree
57	-	0	4.39864 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.69826
2	C	-0.09505
3	O	-0.75509
4	H	0.46939
5	H	0.19041
6	H	0.19041
7	H	0.23006
8	H	0.23407
9	H	0.23407

Display Range		- / 57
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999453616	-10.043751750 Hartree
2	C1 Val(2S)	1.114909572	-0.257396634 Hartree
3	C1 Ryd(3S)	0.000544562	1.232533224 Hartree
4	C1 Ryd(4S)	0.000013012	4.237771340 Hartree
5	C1 Val(2p)	1.144947920	-0.071851314 Hartree
6	C1 Ryd(3p)	0.001892320	0.607523035 Hartree
7	C1 Val(2p)	1.181049516	-0.072187949 Hartree
8	C1 Ryd(3p)	0.001182139	0.605143341 Hartree
9	C1 Val(2p)	1.249992756	-0.074775522 Hartree
10	C1 Ryd(3p)	0.001074434	0.626193459 Hartree
11	C1 Ryd(3d)	0.000868455	2.239232063 Hartree
12	C1 Ryd(3d)	0.000096074	1.812750743 Hartree
13	C1 Ryd(3d)	0.001200199	2.201550023 Hartree
14	C1 Ryd(3d)	0.000334740	1.911674380 Hartree
15	C1 Ryd(3d)	0.000705329	2.103699407 Hartree
16	C2 Cor(1S)	1.999325748	-10.112636665 Hartree
17	C2 Val(2S)	1.026577241	-0.242222489 Hartree
18	C2 Ryd(3S)	0.002634770	1.195776332 Hartree
19	C2 Ryd(4S)	0.000044515	4.226498269 Hartree
20	C2 Val(2p)	0.808968216	-0.060553564 Hartree
21	C2 Ryd(3p)	0.001528795	0.581491713 Hartree
22	C2 Val(2p)	1.036664203	-0.065506880 Hartree
23	C2 Ryd(3p)	0.002199713	0.589018267 Hartree
24	C2 Val(2p)	1.208629914	-0.075404735 Hartree
25	C2 Ryd(3p)	0.001463253	0.718159111 Hartree
26	C2 Ryd(3d)	0.001715959	2.290325392 Hartree
27	C2 Ryd(3d)	0.001171613	1.854065528 Hartree
28	C2 Ryd(3d)	0.001888857	2.188743006 Hartree
29	C2 Ryd(3d)	0.001312259	2.019426858 Hartree
30	C2 Ryd(3d)	0.000920352	2.130733133 Hartree
31	O3 Cor(1S)	1.999837929	-18.953868693 Hartree
32	O3 Val(2S)	1.694446812	-0.867305605 Hartree
33	O3 Ryd(3S)	0.001590343	1.426361937 Hartree
34	O3 Ryd(4S)	0.000006573	3.642391228 Hartree
35	O3 Val(2p)	1.399976715	-0.255381881 Hartree
36	O3 Ryd(3p)	0.002083539	1.167359874 Hartree
37	O3 Val(2p)	1.687366606	-0.282992155 Hartree
38	O3 Ryd(3p)	0.000922444	1.095257579 Hartree
39	O3 Val(2p)	1.960694334	-0.278586214 Hartree
40	O3 Ryd(3p)	0.001993429	1.012916205 Hartree
41	O3 Ryd(3d)	0.001707731	2.563231453 Hartree
42	O3 Ryd(3d)	0.000051672	1.923128745 Hartree
43	O3 Ryd(3d)	0.001921718	1.853851009 Hartree
44	O3 Ryd(3d)	0.001538926	2.011930832 Hartree
45	O3 Ryd(3d)	0.000955483	2.227853876 Hartree
46	H4 Val(1S)	0.529134981	0.142168363 Hartree
47	H4 Ryd(2S)	0.001473878	0.606530435 Hartree
48	H5 Val(1S)	0.807504461	0.069909094 Hartree
49	H5 Ryd(2S)	0.002085828	0.635008012 Hartree
50	H6 Val(1S)	0.807504461	0.069909094 Hartree
51	H6 Ryd(2S)	0.002085828	0.635008012 Hartree
52	H7 Val(1S)	0.769170659	0.084946752 Hartree
53	H7 Ryd(2S)	0.000770147	0.649274226 Hartree
54	H8 Val(1S)	0.764412854	0.096594862 Hartree
55	H8 Ryd(2S)	0.001519872	0.655475737 Hartree
56	H9 Val(1S)	0.764412854	0.096594862 Hartree
57	H9 Ryd(2S)	0.001519872	0.655475737 Hartree

Display Range		- / 57
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(27.78%)p2.60(72.18%)d0.00(0.04%)	1.006756818	-0.099376482 Hartree
2	BD(1)C2(C1) 2s(28.97%)p2.45(70.98%)d0.00(0.05%)	0.997442517	-0.096189163 Hartree
3	BD(1)C1(H7) 1s(23.86%)p3.19(76.08%)d0.00(0.06%)	1.220671844	-0.119099406 Hartree
4	BD(1)H7(C1) 7s(100.00%)	0.769170637	0.084846993 Hartree
5	BD(1)C1(H8) 1s(24.19%)p3.13(75.75%)d0.00(0.06%)	1.233593401	-0.119924904 Hartree
6	BD(1)H8(C1) 8s(100.00%)	0.764410252	0.097671315 Hartree
7	BD(1)C1(H9) 1s(24.19%)p3.13(75.75%)d0.00(0.06%)	1.233593401	-0.119924904 Hartree
8	BD(1)H9(C1) 9s(100.00%)	0.764410252	0.097671315 Hartree
9	BD(1)C2(O3) 2s(20.92%)p3.77(78.85%)d0.01(0.24%)	0.671591378	-0.064262128 Hartree
10	BD(1)O3(C2) 3s(29.54%)p2.38(70.37%)d0.00(0.08%)	1.340232286	-0.420736488 Hartree
11	BD(1)C2(H5) 2s(25.14%)p2.97(74.77%)d0.00(0.08%)	1.209310755	-0.127456181 Hartree
12	BD(1)H5(C2) 5s(100.00%)	0.807479918	0.073031812 Hartree
13	BD(1)C2(H6) 2s(25.14%)p2.97(74.77%)d0.00(0.08%)	1.209310755	-0.127456181 Hartree
14	BD(1)H6(C2) 6s(100.00%)	0.807479918	0.073031812 Hartree
15	BD(1)O3(H4) 3s(19.68%)p4.08(80.21%)d0.01(0.11%)	1.465520803	-0.391796390 Hartree
16	BD(1)H4(O3) 4s(100.00%)	0.529131310	0.143898575 Hartree
17	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999453327	-10.043503827 Hartree
18	CR(1)C2 s(100.00%)	1.999324952	-10.112555838 Hartree
19	CR(1)O3 s(100.00%)p0.00(0.00%)	1.999838357	-18.953941235 Hartree
20	LP(1)O3 s(50.80%)p0.97(49.14%)d0.00(0.06%)	1.983035518	-0.590423484 Hartree
21	LP(2)O3 s(0.00%)p1.00(99.91%)d0.00(0.09%)	1.962926719	-0.280378546 Hartree
22	RY*(1)C1 s(2.14%)p43.50(93.08%)d2.24(4.79%)	0.002290588	0.764728216 Hartree
23	RY*(2)C1 s(0.00%)p1.00(77.12%)d0.30(22.88%)	0.001172056	0.986370654 Hartree
24	RY*(3)C1 s(39.55%)p1.48(58.71%)d0.04(1.74%)	0.000383789	0.858215983 Hartree
25	RY*(4)C1 s(48.05%)p0.84(40.51%)d0.24(11.44%)	0.000200395	1.150270537 Hartree
26	RY*(5)C1 s(0.00%)p1.00(21.34%)d3.69(78.66%)	0.000083473	1.779639033 Hartree
27	RY*(6)C1 s(14.54%)p0.21(3.03%)d5.67(82.43%)	0.000058967	2.145270995 Hartree
28	RY*(7)C1 s(0.00%)p1.00(1.62%)d60.63(98.38%)	0.000000000	1.870620381 Hartree
29	RY*(8)C1 s(94.39%)p0.03(2.43%)d0.03(3.18%)	0.000000211	3.962605094 Hartree
30	RY*(9)C1 s(1.21%)p1.83(2.22%)d79.98(96.58%)	0.000004626	1.965750887 Hartree
31	RY*(10)C1 s(0.11%)p1.72(0.19%)d99.99(99.70%)	0.000001749	2.076465589 Hartree
32	RY*(1)C2 s(28.70%)p1.85(53.02%)d0.64(18.28%)	0.002661018	1.056055136 Hartree
33	RY*(2)C2 s(0.00%)p1.00(25.18%)d2.97(74.82%)	0.001834468	1.583281168 Hartree
34	RY*(3)C2 s(5.38%)p8.88(47.75%)d8.72(46.87%)	0.001418474	1.321012811 Hartree
35	RY*(4)C2 s(0.00%)p1.00(48.91%)d1.04(51.09%)	0.001272586	1.582020739 Hartree
36	RY*(5)C2 s(8.26%)p6.20(51.19%)d4.91(40.55%)	0.000598941	1.292591384 Hartree
37	RY*(6)C2 s(2.98%)p12.08(36.02%)d20.45(61.00%)	0.000235890	1.712257049 Hartree
38	RY*(7)C2 s(60.47%)p0.12(7.27%)d0.53(32.26%)	0.000043486	1.666594122 Hartree
39	RY*(8)C2 s(90.98%)p0.05(4.96%)d0.04(4.06%)	0.000000062	3.865930868 Hartree
40	RY*(9)C2 s(0.00%)p1.00(26.02%)d2.84(73.98%)	0.000000000	1.590859078 Hartree
41	RY*(10)C2 s(3.05%)p0.10(0.31%)d31.69(96.64%)	0.000000125	2.095230411 Hartree
42	RY*(1)O3 s(0.00%)p1.00(94.05%)d0.06(5.95%)	0.001721451	1.034031483 Hartree
43	RY*(2)O3 s(23.52%)p2.65(62.23%)d0.61(14.25%)	0.001544492	1.258341648 Hartree
44	RY*(3)O3 s(51.92%)p0.86(44.84%)d0.06(3.24%)	0.000219935	1.526436663 Hartree
45	RY*(4)O3 s(16.56%)p3.96(65.58%)d1.08(17.85%)	0.000022612	1.334695253 Hartree
46	RY*(5)O3 s(99.56%)p0.00(0.32%)d0.00(0.13%)	0.000001104	3.653360080 Hartree
47	RY*(6)O3 s(6.36%)p2.12(13.49%)d12.61(80.15%)	0.000005822	2.302735698 Hartree
48	RY*(7)O3 s(0.00%)p1.00(2.87%)d33.84(97.13%)	0.000003104	1.924340734 Hartree
49	RY*(8)O3 s(0.00%)p1.00(3.18%)d30.47(96.82%)	0.000009878	1.833316074 Hartree
50	RY*(9)O3 s(0.69%)p14.05(9.76%)d99.99(89.55%)	0.000008277	1.951108045 Hartree
51	RY*(10)O3 s(1.37%)p2.97(4.06%)d69.21(94.57%)	0.000003895	2.105058655 Hartree
52	RY*(1)H4 s(100.00%)	0.001477549	0.604800223 Hartree
53	RY*(1)H5 s(100.00%)	0.002110370	0.631885294 Hartree
54	RY*(1)H6 s(100.00%)	0.002110370	0.631885294 Hartree
55	RY*(1)H7 s(100.00%)	0.000770170	0.649373985 Hartree
56	RY*(1)H8 s(100.00%)	0.001522475	0.654399284 Hartree
57	RY*(1)H9 s(100.00%)	0.001522475	0.654399284 Hartree

Display Range		- / 57
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	350, 351	1.991900364	-0.598415675 Hartree
2	BD(1)C1-H7	352, 353	1.985589791	-0.490658096 Hartree
3	BD(1)C1-H8	354, 355	1.989693992	-0.486023589 Hartree
4	BD(1)C1-H9	356, 357	1.989693992	-0.486023589 Hartree
5	BD(1)C2-O3	358, 359	1.996156573	-0.790960124 Hartree
6	BD(1)C2-H5	360, 361	1.989582712	-0.500621195 Hartree
7	BD(1)C2-H6	362, 363	1.989582713	-0.500621196 Hartree
8	BD(1)O3-H4	364, 365	1.989549767	-0.689639128 Hartree
9	CR(1)C1	366	1.999453327	-10.043503827 Hartree
10	CR(1)C2	367	1.999324952	-10.112555838 Hartree
11	CR(1)O3	368	1.999838357	-18.953941235 Hartree
12	LP(1)O3	369	1.983035518	-0.590423484 Hartree
13	LP(2)O3	370	1.962926719	-0.280378546 Hartree
14	RY*(1)C1	371	0.002290588	0.764728216 Hartree
15	RY*(2)C1	372	0.001172056	0.986370654 Hartree
16	RY*(3)C1	373	0.000383789	0.858215983 Hartree
17	RY*(4)C1	374	0.000200395	1.150270537 Hartree
18	RY*(5)C1	375	0.000083473	1.779639033 Hartree
19	RY*(6)C1	376	0.000058967	2.145270995 Hartree
20	RY*(7)C1	377	0.000000000	1.870620381 Hartree
21	RY*(8)C1	378	0.000000211	3.962605094 Hartree
22	RY*(9)C1	379	0.000004626	1.965750887 Hartree
23	RY*(10)C1	380	0.000001749	2.076465589 Hartree
24	RY*(1)C2	381	0.002661018	1.056055136 Hartree
25	RY*(2)C2	382	0.001834468	1.583281168 Hartree
26	RY*(3)C2	383	0.001418474	1.321012811 Hartree
27	RY*(4)C2	384	0.001272586	1.582020739 Hartree
28	RY*(5)C2	385	0.000598941	1.292591384 Hartree
29	RY*(6)C2	386	0.000235890	1.712257049 Hartree
30	RY*(7)C2	387	0.000043486	1.666594122 Hartree
31	RY*(8)C2	388	0.000000062	3.865930868 Hartree
32	RY*(9)C2	389	0.000000000	1.590859078 Hartree
33	RY*(10)C2	390	0.000000125	2.095230411 Hartree
34	RY*(1)O3	391	0.001721451	1.034031483 Hartree
35	RY*(2)O3	392	0.001544492	1.258341648 Hartree
36	RY*(3)O3	393	0.000219935	1.526436663 Hartree
37	RY*(4)O3	394	0.000022612	1.334695253 Hartree
38	RY*(5)O3	395	0.000001104	3.653360080 Hartree
39	RY*(6)O3	396	0.000005822	2.302735698 Hartree
40	RY*(7)O3	397	0.000003104	1.924340734 Hartree
41	RY*(8)O3	398	0.000009878	1.833316074 Hartree
42	RY*(9)O3	399	0.000008277	1.951108045 Hartree
43	RY*(10)O3	400	0.000003895	2.105058655 Hartree
44	RY*(1)H4	401	0.001477549	0.604800223 Hartree
45	RY*(1)H5	402	0.002110370	0.631885294 Hartree
46	RY*(1)H6	403	0.002110370	0.631885294 Hartree
47	RY*(1)H7	404	0.000770170	0.649373985 Hartree
48	RY*(1)H8	405	0.001522475	0.654399284 Hartree
49	RY*(1)H9	406	0.001522475	0.654399284 Hartree
50	BD*(1)C1-C2		0.012298971	0.402850029 Hartree
51	BD*(1)C1-H7		0.004252689	0.456405683 Hartree
52	BD*(1)C1-H8		0.008309660	0.463770000 Hartree
53	BD*(1)C1-H9		0.008309660	0.463770000 Hartree
54	BD*(1)C2-O3		0.015667090	0.305961508 Hartree
55	BD*(1)C2-H5		0.027207960	0.446196827 Hartree
56	BD*(1)C2-H6		0.027207960	0.446196827 Hartree
57	BD*(1)O3-H4		0.005102345	0.441741313 Hartree

THE UNDERLYING PHYSICAL LAWS NECESSARY FOR THE MATHEMATICAL THEORY OF A LARGE PART OF PHYSICS AND THE WHOLE OF CHEMISTRY ARE THUS COMPLETELY KNOWN, AND THE DIFFICULTY IS ONLY THAT THE EXACT APPLICATION OF THESE LAWS LEADS TO EQUATIONS MUCH TOO COMPLICATED TO BE SOLUBLE. -- P. A. M. DIRAC, 1929