WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)
Method	B3LYP
Stoichiometry	CHO(1+)
Symmetry	C*V
Basis	6-311+G(2d,p)
RB3LYP Energy	-113.584196246 Hartree
Dipole Moment	3.7272 Debye
Server	class (387039)
CPU time	75 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	0.0000000	0.00000000000
b	45.0359606	1.50223794489
c	45.0359606	1.50223794489

Atom	Symbol	Charge
1	C	0.435303
2	O	0.221406
3	H	0.343290

					Show all
Orbital	Symmetry	Occupancy	Spin	Energy ()	Actions
1	-	2	-	-19.60143
2	-	2	-	-10.69034
3	-	2	-	-1.5368
4	-	2	-	-0.98733
5	-	2	-	-0.8791
6	-	2	-	-0.83048
7	-	2	-	-0.83048
8	-	0	-	-0.3857
9	-	0	-	-0.3857
10	-	0	-	-0.25714
11	-	0	-	-0.18388
12	-	0	-	-0.12143
13	-	0	-	-0.12143
14	-	0	-	-0.08664
15	-	0	-	0.00764
16	-	0	-	0.01039
17	-	0	-	0.01039
18	-	0	-	0.04703
19	-	0	-	0.13447
20	-	0	-	0.22743
21	-	0	-	0.22743
22	-	0	-	0.29607
23	-	0	-	0.29607
24	-	0	-	0.2973
25	-	0	-	0.45144
26	-	0	-	0.45636
27	-	0	-	0.45636
28	-	0	-	0.49943
29	-	0	-	0.74833
30	-	0	-	0.74833
31	-	0	-	0.7681
32	-	0	-	1.08153
33	-	0	-	1.20816
34	-	0	-	1.20816
35	-	0	-	1.34086
36	-	0	-	1.34905
37	-	0	-	1.34905
38	-	0	-	1.89649
39	-	0	-	1.89649
40	-	0	-	2.06552
41	-	0	-	2.29515
42	-	0	-	2.32102
43	-	0	-	2.32102
44	-	0	-	2.44576
45	-	0	-	2.79919
46	-	0	-	2.79919
47	-	0	-	2.89299
48	-	0	-	2.98346
49	-	0	-	2.98346
50	-	0	-	3.56978
51	-	0	-	4.61984
52	-	0	-	4.61984
53	-	0	-	5.60573
54	-	0	-	6.30727
55	-	0	-	6.30727
56	-	0	-	6.62785
57	-	0	-	6.62785
58	-	0	-	6.8818
59	-	0	-	23.79313
60	-	0	-	49.5439
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	0.81363
2	O	-0.13183
3	H	0.31820

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	C1 Cor(1S)	1.999592646	-	-10.582318070
2	C1 Val(2S)	1.023086950	-	-0.646834600
3	C1 Ryd(3S)	0.009739000	-	0.237419402
4	C1 Ryd(5S)	0.000038510	-	14.371888168
5	C1 Ryd(4S)	0.000002292	-	7.839770135
6	C1 Val(2p)	0.593720056	-	-0.488393160
7	C1 Ryd(3p)	0.000015535	-	0.614200427
8	C1 Ryd(4p)	0.000236152	-	0.859486093
9	C1 Ryd(5p)	0.000000015	-	0.949088765
10	C1 Val(2p)	0.593720056	-	-0.488393160
11	C1 Ryd(3p)	0.000015535	-	0.614200427
12	C1 Ryd(4p)	0.000236152	-	0.859486093
13	C1 Ryd(5p)	0.000000015	-	0.949088765
14	C1 Val(2p)	0.952915542	-	-0.316566162
15	C1 Ryd(5p)	0.009116384	-	1.228876810
16	C1 Ryd(4p)	0.000599658	-	0.987030663
17	C1 Ryd(3p)	0.000046000	-	0.750840475
18	C1 Ryd(4d)	0.000000000	-	2.290381589
19	C1 Ryd(3d)	0.000000000	-	0.972856169
20	C1 Ryd(4d)	0.001142921	-	2.727413577
21	C1 Ryd(3d)	0.000000434	-	1.614449792
22	C1 Ryd(4d)	0.001142921	-	2.727413577
23	C1 Ryd(3d)	0.000000434	-	1.614449792
24	C1 Ryd(4d)	0.000000000	-	2.290381536
25	C1 Ryd(3d)	-0.000000000	-	0.972856198
26	C1 Ryd(4d)	0.000991533	-	3.645955267
27	C1 Ryd(3d)	0.000008740	-	2.153482056
28	O2 Cor(1S)	1.999750135	-	-19.302737193
29	O2 Val(2S)	1.707115973	-	-1.338237020
30	O2 Ryd(3S)	0.001664698	-	2.159108816
31	O2 Ryd(4S)	0.000015941	-	7.169848642
32	O2 Ryd(5S)	0.000000104	-	42.607934955
33	O2 Val(2p)	1.397218350	-	-0.678246643
34	O2 Ryd(3p)	0.000003515	-	0.591506554
35	O2 Ryd(4p)	0.000012981	-	2.360001459
36	O2 Ryd(5p)	0.000001450	-	2.370887555
37	O2 Val(2p)	1.397218350	-	-0.678246643
38	O2 Ryd(3p)	0.000003515	-	0.591506554
39	O2 Ryd(4p)	0.000012981	-	2.360001459
40	O2 Ryd(5p)	0.000001450	-	2.370887555
41	O2 Val(2p)	1.598644454	-	-0.731653250
42	O2 Ryd(3p)	0.000480307	-	0.756522590
43	O2 Ryd(5p)	0.000321587	-	3.536262736
44	O2 Ryd(4p)	0.000023647	-	2.385911598
45	O2 Ryd(3d)	0.000000000	-	1.138327477
46	O2 Ryd(4d)	0.000000000	-	6.209126411
47	O2 Ryd(3d)	0.007628497	-	1.243618226
48	O2 Ryd(4d)	0.000001350	-	6.402094708
49	O2 Ryd(3d)	0.007628497	-	1.243618226
50	O2 Ryd(4d)	0.000001350	-	6.402094708
51	O2 Ryd(3d)	0.000000000	-	1.138327477
52	O2 Ryd(4d)	-0.000000000	-	6.209126445
53	O2 Ryd(3d)	0.014073147	-	1.907542716
54	O2 Ryd(4d)	0.000011179	-	6.630302081
55	H3 Val(1S)	0.680748657	-	-0.372752299
56	H3 Ryd(3S)	0.000158982	-	1.132351642
57	H3 Ryd(2S)	0.000014822	-	0.853579058
58	H3 Ryd(2p)	0.000018744	-	1.336500107
59	H3 Ryd(2p)	0.000018744	-	1.336500107
60	H3 Ryd(2p)	0.000839114	-	2.435373699

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	BD(1)C1(O2) 1s(0.00%)p1.00(99.81%)d0.00(0.19%)	0.595115112	-	-0.482872118
2	BD(1)O2(C1) 2s(0.00%)p1.00(99.46%)d0.01(0.54%)	1.404866144	-	-0.683344298
3	BD(2)C1(O2) 1s(0.00%)p1.00(99.81%)d0.00(0.19%)	0.595115112	-	-0.482872118
4	BD(2)O2(C1) 2s(0.00%)p1.00(99.46%)d0.01(0.54%)	1.404866144	-	-0.683344298
5	BD(3)C1(O2) 1s(42.40%)p1.36(57.48%)d0.00(0.12%)	0.668425476	-	-0.217003263
6	BD(3)O2(C1) 2s(42.66%)p1.33(56.54%)d0.02(0.80%)	1.331740009	-	-0.934303589
7	BD(1)C1(H3) 1s(57.98%)p0.72(42.00%)d0.00(0.02%)	1.320272838	-	-0.688093796
8	BD(1)H3(C1) 3s(99.88%)p0.00(0.12%)	0.681569150	-	-0.369464024
9	CR(1)C1 s(100.00%)	1.999592761	-	-10.582393798
10	CR(1)O2 s(100.00%)p0.00(0.00%)	1.999749220	-	-19.303866870
11	LP(1)O2 s(57.31%)p0.74(42.53%)d0.00(0.16%)	1.989234053	-	-1.127411017
12	RY*(1)C1 s(30.59%)p2.27(69.29%)d0.00(0.12%)	0.007791259	-	1.023302861
13	RY*(2)C1 s(18.79%)p2.15(40.46%)d2.17(40.75%)	0.000041301	-	2.709441529
14	RY*(3)C1 s(58.23%)p0.52(30.17%)d0.20(11.60%)	0.000013619	-	0.803656798
15	RY*(4)C1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	-0.000000000	-	0.615420002
16	RY*(5)C1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	-	0.859157606
17	RY*(6)C1 s(0.00%)p1.00(100.00%)	0.000000000	-	0.949097069
18	RY*(7)C1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	-	0.615420002
19	RY*(8)C1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	-0.000000000	-	0.859157606
20	RY*(9)C1 s(0.00%)p1.00(100.00%)	-0.000000000	-	0.949097069
21	RY*(10)C1 s(86.15%)p0.07(6.21%)d0.09(7.63%)	0.000000000	-	11.305009233
22	RY*(11)C1 s(4.17%)p22.28(93.01%)d0.68(2.82%)	0.000000000	-	1.470025917
23	RY*(12)C1 s(0.23%)p99.99(54.40%)d99.99(45.38%)	0.000000000	-	1.869019159
24	RY*(13)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	-	2.290381589
25	RY*(14)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	-	0.972856169
26	RY*(15)C1 s(0.00%)p1.00(0.19%)d99.99(99.81%)	0.000000000	-	2.720948765
27	RY*(16)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	-0.000000000	-	1.614494172
28	RY*(17)C1 s(0.00%)p1.00(0.19%)d99.99(99.81%)	-0.000000000	-	2.720948765
29	RY*(18)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	-	1.614494172
30	RY*(19)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	-	2.290381536
31	RY*(20)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	-0.000000000	-	0.972856198
32	RY*(21)C1 s(95.49%)p0.02(2.03%)d0.03(2.48%)	0.000000000	-	9.971639515
33	RY*(22)C1 s(5.96%)p0.83(4.95%)d14.95(89.09%)	0.000000000	-	2.004939989
34	RY*(1)O2 s(59.68%)p0.52(31.27%)d0.15(9.05%)	0.001181182	-	2.361110398
35	RY*(2)O2 s(7.97%)p7.49(59.66%)d4.06(32.37%)	0.000185838	-	1.219685440
36	RY*(3)O2 s(99.95%)p0.00(0.03%)d0.00(0.02%)	0.000000003	-	42.632272332
37	RY*(4)O2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	-0.000000000	-	0.591370170
38	RY*(5)O2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	-0.000000000	-	2.360008859
39	RY*(6)O2 s(0.00%)p1.00(100.00%)	-0.000000000	-	2.370872168
40	RY*(7)O2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	-0.000000000	-	0.591370170
41	RY*(8)O2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	-0.000000000	-	2.360008859
42	RY*(9)O2 s(0.00%)p1.00(100.00%)	-0.000000000	-	2.370872168
43	RY*(10)O2 s(99.85%)p0.00(0.10%)d0.00(0.05%)	0.000000010	-	7.359477313
44	RY*(11)O2 s(31.55%)p2.17(68.44%)d0.00(0.01%)	0.000001340	-	2.707400160
45	RY*(12)O2 s(0.01%)p1.00(99.99%)d0.00(0.01%)	0.000001581	-	2.746601471
46	RY*(13)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	-	1.138327477
47	RY*(14)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	-	6.209126411
48	RY*(15)O2 s(0.00%)p1.00(0.54%)d99.99(99.46%)	-0.000000000	-	1.248877234
49	RY*(16)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	-	6.402077726
50	RY*(17)O2 s(0.00%)p1.00(0.54%)d99.99(99.46%)	0.000000000	-	1.248877234
51	RY*(18)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	-	6.402077726
52	RY*(19)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	-	1.138327477
53	RY*(20)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	-0.000000000	-	6.209126445
54	RY*(21)O2 s(0.79%)p52.43(41.32%)d73.45(57.89%)	0.000007928	-	1.563931448
55	RY*(22)O2 s(0.25%)p0.48(0.12%)d99.99(99.64%)	0.000000008	-	6.555909586
56	RY*(1)H3 s(97.46%)p0.03(2.54%)	0.000162806	-	1.157538904
57	RY*(2)H3 s(100.00%)p0.00(0.00%)	0.000014811	-	0.837971221
58	RY*(3)H3 s(0.00%)p1.00(100.00%)	0.000018744	-	1.336500107
59	RY*(4)H3 s(0.00%)p1.00(100.00%)	0.000018744	-	1.336500107
60	RY*(5)H3 s(2.66%)p36.57(97.34%)	0.000014808	-	2.422505998

					Show all
Orbital	Description	NHOs	Occupancy	Spin	Energy ()	Actions
1	BD(1)C1-O2	1676, 1677	1.999981256	-	-0.830461154
2	BD(2)C1-O2	1678, 1679	1.999981256	-	-0.830461154
3	BD(3)C1-O2	1680, 1681	1.999892655	-	-1.643557178
4	BD(1)C1-H3	1682, 1683	1.998599018	-	-1.017887771
5	CR(1)C1	1684	1.999592761	-	-10.582393798
6	CR(1)O2	1685	1.999749220	-	-19.303866870
7	LP(1)O2	1686	1.989234053	-	-1.127411017
8	RY*(1)C1	1687	0.007791259	-	1.023302861
9	RY*(2)C1	1688	0.000041301	-	2.709441529
10	RY*(3)C1	1689	0.000013619	-	0.803656798
11	RY*(4)C1	1690	-0.000000000	-	0.615420002
12	RY*(5)C1	1691	0.000000000	-	0.859157606
13	RY*(6)C1	1692	0.000000000	-	0.949097069
14	RY*(7)C1	1693	0.000000000	-	0.615420002
15	RY*(8)C1	1694	-0.000000000	-	0.859157606
16	RY*(9)C1	1695	-0.000000000	-	0.949097069
17	RY*(10)C1	1696	0.000000000	-	11.305009233
18	RY*(11)C1	1697	0.000000000	-	1.470025917
19	RY*(12)C1	1698	0.000000000	-	1.869019159
20	RY*(13)C1	1699	0.000000000	-	2.290381589
21	RY*(14)C1	1700	0.000000000	-	0.972856169
22	RY*(15)C1	1701	0.000000000	-	2.720948765
23	RY*(16)C1	1702	-0.000000000	-	1.614494172
24	RY*(17)C1	1703	-0.000000000	-	2.720948765
25	RY*(18)C1	1704	0.000000000	-	1.614494172
26	RY*(19)C1	1705	0.000000000	-	2.290381536
27	RY*(20)C1	1706	-0.000000000	-	0.972856198
28	RY*(21)C1	1707	0.000000000	-	9.971639515
29	RY*(22)C1	1708	0.000000000	-	2.004939989
30	RY*(1)O2	1709	0.001181182	-	2.361110398
31	RY*(2)O2	1710	0.000185838	-	1.219685440
32	RY*(3)O2	1711	0.000000003	-	42.632272332
33	RY*(4)O2	1712	-0.000000000	-	0.591370170
34	RY*(5)O2	1713	-0.000000000	-	2.360008859
35	RY*(6)O2	1714	-0.000000000	-	2.370872168
36	RY*(7)O2	1715	0.000000000	-	0.591370170
37	RY*(8)O2	1716	-0.000000000	-	2.360008859
38	RY*(9)O2	1717	0.000000000	-	2.370872168
39	RY*(10)O2	1718	0.000000010	-	7.359477313
40	RY*(11)O2	1719	0.000001340	-	2.707400160
41	RY*(12)O2	1720	0.000001581	-	2.746601471
42	RY*(13)O2	1721	0.000000000	-	1.138327477
43	RY*(14)O2	1722	0.000000000	-	6.209126411
44	RY*(15)O2	1723	-0.000000000	-	1.248877234
45	RY*(16)O2	1724	0.000000000	-	6.402077726
46	RY*(17)O2	1725	0.000000000	-	1.248877234
47	RY*(18)O2	1726	0.000000000	-	6.402077726
48	RY*(19)O2	1727	0.000000000	-	1.138327477
49	RY*(20)O2	1728	-0.000000000	-	6.209126445
50	RY*(21)O2	1729	0.000007928	-	1.563931448
51	RY*(22)O2	1730	0.000000008	-	6.555909586
52	RY*(1)H3	1731	0.000162806	-	1.157538904
53	RY*(2)H3	1732	0.000014811	-	0.837971221
54	RY*(3)H3	1733	0.000018744	-	1.336500107
55	RY*(4)H3	1734	0.000018744	-	1.336500107
56	RY*(5)H3	1735	0.000014808	-	2.422505998
57	BD*(1)C1-O2		-0.000000000	-	-0.335755263
58	BD*(2)C1-O2		-0.000000000	-	-0.335755263
59	BD*(3)C1-O2		0.000272829	-	0.492250326
60	BD*(1)C1-H3		0.003242970	-	-0.039670049

IT IS A CAPITAL MISTAKE TO THEORIZE BEFORE ONE HAS DATA. INSENSIBLY ONE BEGINS TO TWIST FACTS TO SUIT THEORIES RATHER THAN THEORIES TO SUIT FACTS. -- SHERLOCK HOLMES