WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)
Method	B3LYP
Stoichiometry	CH2O
Symmetry	C2V
Basis	6-311+G(2d,p)
RB3LYP Energy	-114.544267478 Hartree
Dipole Moment	2.4336 Debye
Server	class (387017)
CPU time	68.7 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	0.118455
2	O	-0.309160
3	H	0.095353
4	H	0.095353

Molecular Orbitals

					Show all
Orbital	Symmetry	Occupancy	Spin	Energy ()	Actions
1	A1	2	-	-19.1499
2	A1	2	-	-10.27718
3	A1	2	-	-1.0763
4	A1	2	-	-0.64446
5	B2	2	-	-0.5075
6	A1	2	-	-0.46527
7	B1	2	-	-0.41405
8	B2	2	-	-0.28138
9	B1	0	-	-0.0635
10	A1	0	-	0.00801
11	A1	0	-	0.03934
12	B2	0	-	0.04273
13	B1	0	-	0.06503
14	A1	0	-	0.1283
15	B2	0	-	0.17912
16	A1	0	-	0.18457
17	B1	0	-	0.21962
18	B2	0	-	0.23081
19	A1	0	-	0.2675
20	A1	0	-	0.31738
21	A1	0	-	0.45096
22	B2	0	-	0.46644
23	B1	0	-	0.50732
24	A2	0	-	0.56779
25	A1	0	-	0.5835
26	B2	0	-	0.61176
27	A1	0	-	0.78442
28	B1	0	-	0.78718
29	A1	0	-	0.84181
30	B2	0	-	0.96295
31	A1	0	-	0.96884
32	B1	0	-	1.06341
33	B2	0	-	1.12671
34	A1	0	-	1.23933
35	A2	0	-	1.42331
36	A1	0	-	1.44514
37	B2	0	-	1.51939
38	A1	0	-	1.60955
39	B1	0	-	1.66079
40	A2	0	-	1.9075
41	B1	0	-	1.9101
42	A1	0	-	2.07484
43	B2	0	-	2.12551
44	B2	0	-	2.26614
45	A1	0	-	2.27581
46	A1	0	-	2.47714
47	B2	0	-	2.68694
48	B1	0	-	2.71365
49	A1	0	-	2.76411
50	B2	0	-	3.11936
51	A2	0	-	3.16631
52	A1	0	-	3.21744
53	B1	0	-	3.3036
54	A1	0	-	3.4729
55	A1	0	-	3.8749
56	B2	0	-	3.98358
57	B1	0	-	4.98557
58	B2	0	-	5.02462
59	A1	0	-	5.92105
60	A2	0	-	6.74774
61	A1	0	-	6.79999
62	B1	0	-	6.95352
63	B2	0	-	7.10977
64	A1	0	-	7.15775
65	A1	0	-	23.9923
66	A1	0	-	49.87162
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	0.30113
2	O	-0.50148
3	H	0.10018
4	H	0.10018

Natural Atomic Orbitals

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	C1 Cor(1S)	1.999656524	-	-10.161577384
2	C1 Val(2S)	1.034536440	-	-0.281848574
3	C1 Ryd(3S)	0.011666587	-	0.564457893
4	C1 Ryd(5S)	0.000022640	-	21.454670084
5	C1 Ryd(4S)	0.000002195	-	2.068774088
6	C1 Val(2p)	0.684551761	-	-0.154479996
7	C1 Ryd(3p)	0.000884827	-	0.791485682
8	C1 Ryd(5p)	0.000142281	-	1.369458412
9	C1 Ryd(4p)	0.000010543	-	1.092643110
10	C1 Val(2p)	1.097506234	-	-0.090451575
11	C1 Ryd(4p)	0.000661048	-	1.127105860
12	C1 Ryd(5p)	0.000350589	-	1.625756275
13	C1 Ryd(3p)	0.000019375	-	0.988118638
14	C1 Val(2p)	0.853171365	-	-0.052206235
15	C1 Ryd(3p)	0.010858170	-	0.923250486
16	C1 Ryd(5p)	0.000254400	-	1.438470761
17	C1 Ryd(4p)	0.000018089	-	1.127440839
18	C1 Ryd(4d)	0.000000000	-	2.711277644
19	C1 Ryd(3d)	0.000000000	-	1.355275616
20	C1 Ryd(4d)	0.000892714	-	2.957945334
21	C1 Ryd(3d)	0.000035060	-	1.707983229
22	C1 Ryd(4d)	0.002139276	-	3.320774300
23	C1 Ryd(3d)	0.000020946	-	2.129957142
24	C1 Ryd(4d)	0.000362486	-	2.931181651
25	C1 Ryd(3d)	0.000004970	-	1.831337546
26	C1 Ryd(4d)	0.001085007	-	3.524752628
27	C1 Ryd(3d)	0.000020115	-	2.228762422
28	O2 Cor(1S)	1.999762746	-	-18.894398738
29	O2 Val(2S)	1.712344469	-	-0.929230580
30	O2 Ryd(3S)	0.004334888	-	0.620278421
31	O2 Ryd(4S)	0.000043415	-	2.519561430
32	O2 Ryd(5S)	0.000000007	-	48.632129943
33	O2 Val(2p)	1.308301735	-	-0.277596525
34	O2 Ryd(3p)	0.000114598	-	0.541202070
35	O2 Ryd(4p)	0.000000061	-	0.843847426
36	O2 Ryd(5p)	0.000017608	-	4.838802952
37	O2 Val(2p)	1.873612643	-	-0.292959215
38	O2 Ryd(3p)	0.004329401	-	0.621189952
39	O2 Ryd(4p)	0.000033390	-	0.848736363
40	O2 Ryd(5p)	0.000000081	-	4.898510322
41	O2 Val(2p)	1.578044363	-	-0.331948323
42	O2 Ryd(3p)	0.000381032	-	0.750192092
43	O2 Ryd(4p)	0.000087111	-	0.767728660
44	O2 Ryd(5p)	0.000090040	-	5.566857935
45	O2 Ryd(3d)	0.000000000	-	1.475272057
46	O2 Ryd(4d)	0.000000000	-	6.677489884
47	O2 Ryd(3d)	0.004911672	-	1.529880619
48	O2 Ryd(4d)	0.000000578	-	6.803942302
49	O2 Ryd(3d)	0.004911328	-	1.699622939
50	O2 Ryd(4d)	0.000129304	-	6.893760757
51	O2 Ryd(3d)	0.000037856	-	1.484150058
52	O2 Ryd(4d)	0.000000518	-	6.691230140
53	O2 Ryd(3d)	0.009978350	-	2.147905645
54	O2 Ryd(4d)	0.000014893	-	7.054063555
55	H3 Val(1S)	0.896301573	-	-0.054332964
56	H3 Ryd(2S)	0.002394473	-	0.476859887
57	H3 Ryd(3S)	0.000113348	-	2.204947071
58	H3 Ryd(2p)	0.000068281	-	1.620231520
59	H3 Ryd(2p)	0.000760557	-	2.378498636
60	H3 Ryd(2p)	0.000183903	-	2.182159468
61	H4 Val(1S)	0.896301573	-	-0.054332964
62	H4 Ryd(2S)	0.002394473	-	0.476859887
63	H4 Ryd(3S)	0.000113348	-	2.204947071
64	H4 Ryd(2p)	0.000068281	-	1.620231520
65	H4 Ryd(2p)	0.000760557	-	2.378498636
66	H4 Ryd(2p)	0.000183903	-	2.182159468

Natural Hybrid Orbitals

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	BD(1)C1(O2) 1s(34.18%)p1.92(65.69%)d0.00(0.13%)	0.685171939	-	0.020330840
2	BD(1)O2(C1) 2s(40.97%)p1.43(58.40%)d0.02(0.63%)	1.314789135	-	-0.523840336
3	BD(2)C1(O2) 1s(0.00%)p1.00(99.86%)d0.00(0.14%)	0.686517186	-	-0.157224688
4	BD(2)O2(C1) 2s(0.00%)p1.00(99.63%)d0.00(0.37%)	1.313346253	-	-0.280268361
5	BD(1)C1(H3) 1s(33.26%)p2.00(66.68%)d0.00(0.06%)	1.157885294	-	-0.195910585
6	BD(1)H3(C1) 3s(99.92%)p0.00(0.08%)	0.896938206	-	-0.048580275
7	BD(1)C1(H4) 1s(33.26%)p2.00(66.68%)d0.00(0.06%)	1.157885294	-	-0.195910585
8	BD(1)H4(C1) 4s(99.92%)p0.00(0.08%)	0.896938206	-	-0.048580275
9	CR(1)C1 s(100.00%)	1.999656407	-	-10.161557327
10	CR(1)O2 s(100.00%)p0.00(0.00%)	1.999761853	-	-18.895448384
11	LP(1)O2 s(59.17%)p0.69(40.74%)d0.00(0.08%)	1.989497482	-	-0.731156950
12	LP(2)O2 s(0.00%)p1.00(99.74%)d0.00(0.26%)	1.878986814	-	-0.296365332
13	RY*(1)C1 s(39.10%)p1.55(60.75%)d0.00(0.15%)	0.009213456	-	1.008003523
14	RY*(2)C1 s(0.00%)p1.00(23.71%)d3.22(76.29%)	0.002503018	-	2.450452326
15	RY*(3)C1 s(40.06%)p1.12(45.03%)d0.37(14.90%)	0.000031711	-	2.110962886
16	RY*(4)C1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	-	0.798398876
17	RY*(5)C1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	-	1.369234435
18	RY*(6)C1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	-	1.092767787
19	RY*(7)C1 s(0.00%)p1.00(89.86%)d0.11(10.14%)	0.000000000	-	1.337151515
20	RY*(8)C1 s(0.00%)p1.00(86.85%)d0.15(13.15%)	0.000000000	-	2.258485303
21	RY*(9)C1 s(0.00%)p1.00(99.66%)d0.00(0.34%)	0.000000000	-	1.011965523
22	RY*(10)C1 s(99.45%)p0.01(0.54%)d0.00(0.01%)	0.000000182	-	20.641109597
23	RY*(11)C1 s(2.83%)p34.34(97.17%)d0.00(0.00%)	0.000000028	-	1.365449661
24	RY*(12)C1 s(14.26%)p6.01(85.72%)d0.00(0.02%)	0.000004299	-	1.218948417
25	RY*(13)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	-	2.711277644
26	RY*(14)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	-	1.355275616
27	RY*(15)C1 s(0.00%)p1.00(0.13%)d99.99(99.87%)	0.000000000	-	2.954213812
28	RY*(16)C1 s(0.00%)p0.00(0.01%)d1.00(99.99%)	0.000000000	-	1.707645549
29	RY*(17)C1 s(97.16%)p0.03(2.79%)d0.00(0.04%)	0.000001101	-	1.567333878
30	RY*(18)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	-	2.133805656
31	RY*(19)C1 s(0.02%)p0.74(0.02%)d99.99(99.96%)	0.000000585	-	2.924974942
32	RY*(20)C1 s(1.69%)p0.96(1.61%)d57.38(96.70%)	0.000000035	-	1.871942646
33	RY*(21)C1 s(3.01%)p1.87(5.64%)d30.36(91.35%)	0.000002839	-	3.025872263
34	RY*(22)C1 s(1.72%)p0.94(1.60%)d56.36(96.68%)	0.000000269	-	2.305316367
35	RY*(1)O2 s(0.00%)p1.00(95.42%)d0.05(4.58%)	0.004029332	-	0.880639946
36	RY*(2)O2 s(83.82%)p0.15(12.87%)d0.04(3.31%)	0.000959192	-	0.710295004
37	RY*(3)O2 s(6.83%)p5.22(35.63%)d8.42(57.54%)	0.000099641	-	1.448403015
38	RY*(4)O2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	-0.000000000	-	0.540498866
39	RY*(5)O2 s(0.00%)p1.00(100.00%)	-0.000000000	-	0.843853300
40	RY*(6)O2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	-0.000000000	-	4.838881715
41	RY*(7)O2 s(99.69%)p0.00(0.12%)d0.00(0.18%)	0.000000019	-	2.689710475
42	RY*(8)O2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	-	0.823111592
43	RY*(9)O2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	-	4.896927603
44	RY*(10)O2 s(1.24%)p48.95(60.83%)d30.52(37.92%)	0.000009423	-	1.437536057
45	RY*(11)O2 s(3.63%)p26.54(96.25%)d0.04(0.13%)	0.000000015	-	0.670261152
46	RY*(12)O2 s(3.60%)p26.39(95.01%)d0.39(1.39%)	0.000002324	-	5.495848617
47	RY*(13)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	-	1.475272057
48	RY*(14)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	-	6.677489884
49	RY*(15)O2 s(0.00%)p1.00(0.37%)d99.99(99.63%)	-0.000000000	-	1.533171578
50	RY*(16)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	-	6.803941746
51	RY*(17)O2 s(0.00%)p1.00(2.08%)d47.13(97.92%)	0.000000000	-	1.637855179
52	RY*(18)O2 s(0.00%)p1.00(2.76%)d35.22(97.24%)	0.000000000	-	6.726692131
53	RY*(19)O2 s(0.44%)p0.16(0.07%)d99.99(99.49%)	0.000000594	-	1.478895236
54	RY*(20)O2 s(0.02%)p0.09(0.00%)d99.99(99.98%)	0.000000001	-	6.690348250
55	RY*(21)O2 s(99.99%)p0.00(0.00%)d0.00(0.00%)	0.000000001	-	48.618287394
56	RY*(22)O2 s(0.59%)p0.11(0.06%)d99.99(99.35%)	0.000000008	-	6.989380710
57	RY*(1)H3 s(95.18%)p0.05(4.82%)	0.002622607	-	0.541770022
58	RY*(2)H3 s(95.86%)p0.04(4.14%)	0.000118122	-	2.115911549
59	RY*(3)H3 s(0.00%)p1.00(100.00%)	0.000068281	-	1.620231520
60	RY*(4)H3 s(3.73%)p25.84(96.27%)	0.000072787	-	2.385520096
61	RY*(5)H3 s(5.31%)p17.81(94.69%)	0.000002132	-	2.193510705
62	RY*(1)H4 s(95.18%)p0.05(4.82%)	0.002622607	-	0.541770022
63	RY*(2)H4 s(95.86%)p0.04(4.14%)	0.000118122	-	2.115911549
64	RY*(3)H4 s(0.00%)p1.00(100.00%)	0.000068281	-	1.620231520
65	RY*(4)H4 s(3.73%)p25.84(96.27%)	0.000072787	-	2.385520096
66	RY*(5)H4 s(5.31%)p17.81(94.69%)	0.000002132	-	2.193510705

Natural Bond Orbitals

					Show all
Orbital	Description	NHOs	Occupancy	Spin	Energy ()	Actions
1	BD(1)C1-O2	959, 960	1.999953834	-	-1.113273893
2	BD(2)C1-O2	961, 962	1.999863438	-	-0.413904668
3	BD(1)C1-H3	963, 964	1.993418366	-	-0.572096264
4	BD(1)C1-H4	965, 966	1.993418366	-	-0.572096264
5	CR(1)C1	967	1.999656407	-	-10.161557327
6	CR(1)O2	968	1.999761852	-	-18.895448374
7	LP(1)O2	969	1.989497481	-	-0.731156949
8	LP(2)O2	970	1.878986814	-	-0.296365332
9	RY*(1)C1	971	0.009213456	-	1.008003523
10	RY*(2)C1	972	0.002503018	-	2.450452326
11	RY*(3)C1	973	0.000031711	-	2.110962886
12	RY*(4)C1	974	0.000000000	-	0.798398876
13	RY*(5)C1	975	0.000000000	-	1.369234435
14	RY*(6)C1	976	0.000000000	-	1.092767787
15	RY*(7)C1	977	0.000000000	-	1.337151515
16	RY*(8)C1	978	0.000000000	-	2.258485303
17	RY*(9)C1	979	0.000000000	-	1.011965523
18	RY*(10)C1	980	0.000000182	-	20.641109597
19	RY*(11)C1	981	0.000000028	-	1.365449661
20	RY*(12)C1	982	0.000004299	-	1.218948417
21	RY*(13)C1	983	0.000000000	-	2.711277644
22	RY*(14)C1	984	0.000000000	-	1.355275616
23	RY*(15)C1	985	0.000000000	-	2.954213812
24	RY*(16)C1	986	0.000000000	-	1.707645549
25	RY*(17)C1	987	0.000001101	-	1.567333878
26	RY*(18)C1	988	0.000000000	-	2.133805656
27	RY*(19)C1	989	0.000000585	-	2.924974942
28	RY*(20)C1	990	0.000000035	-	1.871942646
29	RY*(21)C1	991	0.000002839	-	3.025872263
30	RY*(22)C1	992	0.000000269	-	2.305316367
31	RY*(1)O2	993	0.004029332	-	0.880639946
32	RY*(2)O2	994	0.000959192	-	0.710295004
33	RY*(3)O2	995	0.000099641	-	1.448403015
34	RY*(4)O2	996	-0.000000000	-	0.540498866
35	RY*(5)O2	997	-0.000000000	-	0.843853300
36	RY*(6)O2	998	-0.000000000	-	4.838881715
37	RY*(7)O2	999	0.000000019	-	2.689710475
38	RY*(8)O2	1000	0.000000000	-	0.823111592
39	RY*(9)O2	1001	0.000000000	-	4.896927603
40	RY*(10)O2	1002	0.000009423	-	1.437536057
41	RY*(11)O2	1003	0.000000015	-	0.670261152
42	RY*(12)O2	1004	0.000002324	-	5.495848617
43	RY*(13)O2	1005	0.000000000	-	1.475272057
44	RY*(14)O2	1006	0.000000000	-	6.677489884
45	RY*(15)O2	1007	-0.000000000	-	1.533171578
46	RY*(16)O2	1008	0.000000000	-	6.803941746
47	RY*(17)O2	1009	0.000000000	-	1.637855179
48	RY*(18)O2	1010	0.000000000	-	6.726692131
49	RY*(19)O2	1011	0.000000594	-	1.478895236
50	RY*(20)O2	1012	0.000000001	-	6.690348250
51	RY*(21)O2	1013	0.000000001	-	48.618287394
52	RY*(22)O2	1014	0.000000008	-	6.989380710
53	RY*(1)H3	1015	0.002622607	-	0.541770022
54	RY*(2)H3	1016	0.000118122	-	2.115911549
55	RY*(3)H3	1017	0.000068281	-	1.620231520
56	RY*(4)H3	1018	0.000072787	-	2.385520096
57	RY*(5)H3	1019	0.000002132	-	2.193510705
58	RY*(1)H4	1020	0.002622607	-	0.541770022
59	RY*(2)H4	1021	0.000118122	-	2.115911549
60	RY*(3)H4	1022	0.000068281	-	1.620231520
61	RY*(4)H4	1023	0.000072787	-	2.385520096
62	RY*(5)H4	1024	0.000002132	-	2.193510705
63	BD*(1)C1-O2		0.000007240	-	0.609764397
64	BD*(2)C1-O2		-0.000000000	-	-0.023588381
65	BD*(1)C1-H3		0.061405134	-	0.327605405
66	BD*(1)C1-H4		0.061405134	-	0.327605405

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