WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO7Read)
Method	B3LYP
Stoichiometry	CH2O
Symmetry	C2V
Basis	6-311+G(2d,p)
RB3LYP Energy	-114.544267478 Hartree
Dipole Moment	2.4336 Debye
Server	class (387084)
CPU time	39.3 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	283.3859149	9.45273662955
b	39.1435150	1.30568711639
c	34.3928950	1.14722349019

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

					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

Atom	Symbol	Charge
1	C	0.30003
2	O	-0.50340
3	H	0.10168
4	H	0.10168

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	C1 Cor(1s)	1.999986345	-	-10.277076883
2	C1 Val(2s)	1.039088556	-	-0.219993357
3	C1 Ryd(3s)	0.011299314	-	0.587634162
4	C1 Ryd(5s)	0.000015467	-	22.893877837
5	C1 Ryd(4s)	0.000000712	-	1.102287981
6	C1 Val(2p)	0.684143613	-	-0.154633238
7	C1 Ryd(3p)	0.000899600	-	0.744185965
8	C1 Ryd(5p)	0.000281965	-	1.594969050
9	C1 Ryd(4p)	0.000001035	-	0.993461821
10	C1 Val(2p)	1.096877381	-	-0.090257268
11	C1 Ryd(3p)	0.000513150	-	1.000238714
12	C1 Ryd(5p)	0.000064866	-	2.282309994
13	C1 Ryd(4p)	0.000011852	-	0.838471671
14	C1 Val(2p)	0.850379821	-	-0.025414902
15	C1 Ryd(3p)	0.010323633	-	0.893328359
16	C1 Ryd(5p)	0.000108623	-	1.874957261
17	C1 Ryd(4p)	0.000017318	-	1.273204945
18	C1 Ryd(4d)	0.000000000	-	1.960056269
19	C1 Ryd(3d)	0.000000000	-	1.930087450
20	C1 Ryd(4d)	0.001035294	-	2.334375356
21	C1 Ryd(3d)	0.000000006	-	1.979350250
22	C1 Ryd(4d)	0.002685910	-	2.887193320
23	C1 Ryd(3d)	0.000017772	-	2.100385802
24	C1 Ryd(4d)	0.000770910	-	2.372512041
25	C1 Ryd(3d)	0.000015554	-	2.083039893
26	C1 Ryd(4d)	0.001364523	-	2.810732419
27	C1 Ryd(3d)	0.000065543	-	2.406679828
28	O2 Cor(1s)	1.999996091	-	-19.149214911
29	O2 Val(2s)	1.715500659	-	-0.714421315
30	O2 Ryd(3s)	0.004045883	-	0.805774545
31	O2 Ryd(4s)	0.000045558	-	1.854148016
32	O2 Ryd(5s)	0.000000003	-	48.618240993
33	O2 Val(2p)	1.308914679	-	-0.278085344
34	O2 Ryd(3p)	0.000201225	-	0.403844069
35	O2 Ryd(4p)	0.000013616	-	1.533077702
36	O2 Ryd(5p)	0.000016420	-	4.228318023
37	O2 Val(2p)	1.874187967	-	-0.293155768
38	O2 Ryd(3p)	0.005044746	-	0.459844440
39	O2 Ryd(4p)	0.000001380	-	1.560637868
40	O2 Ryd(5p)	0.000005246	-	4.322678348
41	O2 Val(2p)	1.576416449	-	-0.306465751
42	O2 Ryd(3p)	0.000272627	-	0.739476077
43	O2 Ryd(4p)	0.000243280	-	1.708322745
44	O2 Ryd(5p)	0.000052105	-	4.956893352
45	O2 Ryd(3d)	0.000000000	-	1.543032738
46	O2 Ryd(4d)	0.000000000	-	6.695568365
47	O2 Ryd(3d)	0.004351717	-	1.744696566
48	O2 Ryd(4d)	0.000003050	-	6.915117876
49	O2 Ryd(3d)	0.004282388	-	1.847794438
50	O2 Ryd(4d)	0.000068394	-	7.043661585
51	O2 Ryd(3d)	0.000030348	-	1.554245692
52	O2 Ryd(4d)	0.000000231	-	6.737473869
53	O2 Ryd(3d)	0.009703800	-	2.223893257
54	O2 Ryd(4d)	0.000002032	-	7.097606126
55	H3 Val(1s)	0.894748702	-	-0.039531610
56	H3 Ryd(2s)	0.002683801	-	0.373662142
57	H3 Ryd(3s)	0.000035873	-	2.183623954
58	H3 Ryd(2p)	0.000068890	-	1.668734969
59	H3 Ryd(2p)	0.000622748	-	2.348387307
60	H3 Ryd(2p)	0.000155656	-	2.114271713
61	H4 Val(1s)	0.894748702	-	-0.039531610
62	H4 Ryd(2s)	0.002683801	-	0.373662142
63	H4 Ryd(3s)	0.000035873	-	2.183623954
64	H4 Ryd(2p)	0.000068890	-	1.668734969
65	H4 Ryd(2p)	0.000622748	-	2.348387307
66	H4 Ryd(2p)	0.000155656	-	2.114271713

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	CR(1)C1 s(100.00%)	1.999986345	-	-10.277076883
2	CR(1)O2 s(100.00%)	1.999996091	-	-19.149214911
3	LP(1)O2 s(59.55%)p0.68(40.37%)d0.00(0.09%)	1.989660617	-	-0.597435127
4	LP(2)O2 s(0.00%)p1.00(99.77%)d0.00(0.23%)	1.879018044	-	-0.296440067
5	BD(1)C1(O2) 1s(0.00%)p1.00(99.85%)d0.00(0.15%)	0.686361513	-	-0.156917382
6	BD(1)O2(C1) 2s(0.00%)p1.00(99.67%)d0.00(0.33%)	1.313500707	-	-0.280048045
7	BD(2)C1(O2) 1s(34.24%)p1.92(65.58%)d0.01(0.18%)	0.683926702	-	0.070238970
8	BD(2)O2(C1) 2s(40.60%)p1.45(58.79%)d0.01(0.61%)	1.315814247	-	-0.419161920
9	BD(1)C1(H3) 1s(33.21%)p2.01(66.68%)d0.00(0.10%)	1.159467207	-	-0.177264131
10	BD(1)H3(C1) 3s(99.94%)p0.00(0.06%)	0.895237307	-	-0.034147680
11	BD(1)C1(H4) 1s(33.21%)p2.01(66.68%)d0.00(0.10%)	1.159467207	-	-0.177264131
12	BD(1)H4(C1) 4s(99.94%)p0.00(0.06%)	0.895237307	-	-0.034147680
13	RY(1)C1 s(39.97%)p1.50(59.92%)d0.00(0.11%)	0.008548442	-	0.972420326
14	RY(2)C1 s(0.00%)p1.00(6.67%)d13.98(93.33%)	0.002207000	-	2.697286230
15	RY(3)C1 s(13.73%)p1.35(18.60%)d4.93(67.67%)	0.000003319	-	2.544744081
16	RY(4)C1 s(30.20%)p1.22(36.84%)d1.09(32.96%)	0.000001031	-	2.071310152
17	RY(5)C1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	-	0.750005427
18	RY(6)C1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	-	1.595920159
19	RY(7)C1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	-	0.993457704
20	RY(8)C1 s(0.00%)p1.00(94.05%)d0.06(5.95%)	0.000000000	-	1.085801798
21	RY(9)C1 s(13.60%)p5.40(73.48%)d0.95(12.92%)	0.000000000	-	2.038451156
22	RY(10)C1 s(8.43%)p9.86(83.13%)d1.00(8.44%)	0.000000000	-	1.630180439
23	RY(11)C1 s(49.56%)p0.55(27.11%)d0.47(23.34%)	0.000000000	-	1.592182663
24	RY(12)C1 s(10.38%)p3.82(39.68%)d4.81(49.94%)	0.000000000	-	1.814046587
25	RY(13)C1 s(10.90%)p3.92(42.77%)d4.25(46.32%)	0.000000000	-	2.964415190
26	RY(14)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	-	1.960056269
27	RY(15)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	-	1.930087450
28	RY(16)C1 s(0.00%)p1.00(0.15%)d99.99(99.85%)	0.000000000	-	2.329889199
29	RY(17)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	-	1.979354096
30	RY(18)C1 s(89.28%)p0.12(10.51%)d0.00(0.21%)	0.000000000	-	20.698728647
31	RY(19)C1 s(3.12%)p6.44(20.09%)d24.60(76.79%)	0.000000000	-	1.891877775
32	RY(20)C1 s(22.34%)p1.98(44.12%)d1.50(33.54%)	0.000000000	-	0.959865247
33	RY(21)C1 s(4.04%)p4.89(19.73%)d18.88(76.23%)	0.000000000	-	2.548697458
34	RY(22)C1 s(3.78%)p6.44(24.35%)d19.00(71.87%)	0.000000000	-	1.845470243
35	RY(1)O2 s(0.00%)p1.00(98.16%)d0.02(1.84%)	0.004572077	-	0.580364514
36	RY(2)O2 s(69.63%)p0.40(27.76%)d0.04(2.61%)	0.000832331	-	0.658941484
37	RY(3)O2 s(35.00%)p1.43(50.12%)d0.43(14.88%)	0.000004794	-	3.368260794
38	RY(4)O2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	-	0.403030284
39	RY(5)O2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	-	1.533234871
40	RY(6)O2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	-	4.228375295
41	RY(7)O2 s(66.27%)p0.48(31.61%)d0.03(2.12%)	0.000000000	-	2.158542990
42	RY(8)O2 s(99.66%)p0.00(0.19%)d0.00(0.15%)	0.000000000	-	48.380416999
43	RY(9)O2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	-	1.555966742
44	RY(10)O2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	-	4.321129020
45	RY(11)O2 s(11.47%)p1.96(22.51%)d5.75(66.02%)	0.000000000	-	2.710590288
46	RY(12)O2 s(9.33%)p9.50(88.60%)d0.22(2.07%)	0.000000000	-	3.191204830
47	RY(13)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	-	1.543032738
48	RY(14)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	-	6.695568365
49	RY(15)O2 s(0.00%)p1.00(0.33%)d99.99(99.67%)	0.000000000	-	1.747333855
50	RY(16)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	-	6.915042632
51	RY(17)O2 s(0.00%)p1.00(0.66%)d99.99(99.34%)	0.000000000	-	1.827565694
52	RY(18)O2 s(0.00%)p1.00(1.41%)d69.82(98.59%)	0.000000000	-	6.952875009
53	RY(19)O2 s(0.03%)p1.34(0.04%)d99.99(99.92%)	0.000000000	-	1.555021506
54	RY(20)O2 s(0.04%)p1.70(0.06%)d99.99(99.90%)	0.000000000	-	6.731630571
55	RY(21)O2 s(3.39%)p20.29(68.69%)d8.25(27.92%)	0.000000987	-	1.668313079
56	RY(22)O2 s(5.04%)p2.23(11.25%)d16.60(83.71%)	0.000000000	-	5.868862112
57	RY(1)H3 s(97.67%)p0.02(2.33%)	0.002862445	-	0.403752797
58	RY(2)H3 s(26.33%)p2.80(73.67%)	0.000111788	-	2.538633213
59	RY(3)H3 s(0.00%)p1.00(100.00%)	0.000068890	-	1.668734969
60	RY(4)H3 s(4.92%)p19.31(95.08%)	0.000026184	-	1.991980491
61	RY(5)H3 s(71.14%)p0.41(28.86%)	0.000009057	-	2.080194685
62	RY(1)H4 s(97.67%)p0.02(2.33%)	0.002862445	-	0.403752797
63	RY(2)H4 s(26.33%)p2.80(73.67%)	0.000111788	-	2.538633213
64	RY(3)H4 s(0.00%)p1.00(100.00%)	0.000068890	-	1.668734969
65	RY(4)H4 s(4.92%)p19.31(95.08%)	0.000026184	-	1.991980491
66	RY(5)H4 s(71.14%)p0.41(28.86%)	0.000009057	-	2.080194685

					Show all
Orbital	Description	NHOs	Occupancy	Spin	Energy ()	Actions
1	CR(1)C1	3268	1.999986345	-	-10.277076883
2	CR(1)O2	3269	1.999996091	-	-19.149214911
3	LP(1)O2	3270	1.989660617	-	-0.597435127
4	LP(2)O2	3271	1.879018044	-	-0.296440067
5	BD(1)C1-O2	3272, 3273	1.999862220	-	-0.413902969
6	BD(2)C1-O2	3274, 3275	1.999737994	-	-0.948410269
7	BD(1)C1-H3	3276, 3277	1.993080649	-	-0.540499599
8	BD(1)C1-H4	3278, 3279	1.993080649	-	-0.540499599
9	BD*(1)C1-O2		0.000000000	-	-0.023062458
10	BD*(2)C1-O2		0.000002954	-	0.599487319
11	BD*(1)C1-H3		0.061623865	-	0.329087788
12	BD*(1)C1-H4		0.061623865	-	0.329087788
13	RY(1)C1	3280	0.008548442	-	0.972420326
14	RY(2)C1	3281	0.002207000	-	2.697286230
15	RY(3)C1	3282	0.000003319	-	2.544744081
16	RY(4)C1	3283	0.000001031	-	2.071310152
17	RY(5)C1	3284	0.000000000	-	0.750005427
18	RY(6)C1	3285	0.000000000	-	1.595920159
19	RY(7)C1	3286	0.000000000	-	0.993457704
20	RY(8)C1	3287	0.000000000	-	1.085801798
21	RY(9)C1	3288	0.000000000	-	2.038451156
22	RY(10)C1	3289	0.000000000	-	1.630180439
23	RY(11)C1	3290	0.000000000	-	1.592182663
24	RY(12)C1	3291	0.000000000	-	1.814046587
25	RY(13)C1	3292	0.000000000	-	2.964415190
26	RY(14)C1	3293	0.000000000	-	1.960056269
27	RY(15)C1	3294	0.000000000	-	1.930087450
28	RY(16)C1	3295	0.000000000	-	2.329889199
29	RY(17)C1	3296	0.000000000	-	1.979354096
30	RY(18)C1	3297	0.000000000	-	20.698728647
31	RY(19)C1	3298	0.000000000	-	1.891877775
32	RY(20)C1	3299	0.000000000	-	0.959865247
33	RY(21)C1	3300	0.000000000	-	2.548697458
34	RY(22)C1	3301	0.000000000	-	1.845470243
35	RY(1)O2	3302	0.004572077	-	0.580364514
36	RY(2)O2	3303	0.000832331	-	0.658941484
37	RY(3)O2	3304	0.000004794	-	3.368260794
38	RY(4)O2	3305	0.000000000	-	0.403030284
39	RY(5)O2	3306	0.000000000	-	1.533234871
40	RY(6)O2	3307	0.000000000	-	4.228375295
41	RY(7)O2	3308	0.000000000	-	2.158542990
42	RY(8)O2	3309	0.000000000	-	48.380416999
43	RY(9)O2	3310	0.000000000	-	1.555966742
44	RY(10)O2	3311	0.000000000	-	4.321129020
45	RY(11)O2	3312	0.000000000	-	2.710590288
46	RY(12)O2	3313	0.000000000	-	3.191204830
47	RY(13)O2	3314	0.000000000	-	1.543032738
48	RY(14)O2	3315	0.000000000	-	6.695568365
49	RY(15)O2	3316	0.000000000	-	1.747333855
50	RY(16)O2	3317	0.000000000	-	6.915042632
51	RY(17)O2	3318	0.000000000	-	1.827565694
52	RY(18)O2	3319	0.000000000	-	6.952875009
53	RY(19)O2	3320	0.000000000	-	1.555021506
54	RY(20)O2	3321	0.000000000	-	6.731630571
55	RY(21)O2	3322	0.000000987	-	1.668313079
56	RY(22)O2	3323	0.000000000	-	5.868862112
57	RY(1)H3	3324	0.002862445	-	0.403752797
58	RY(2)H3	3325	0.000111788	-	2.538633213
59	RY(3)H3	3326	0.000068890	-	1.668734969
60	RY(4)H3	3327	0.000026184	-	1.991980491
61	RY(5)H3	3328	0.000009057	-	2.080194685
62	RY(1)H4	3329	0.002862445	-	0.403752797
63	RY(2)H4	3330	0.000111788	-	2.538633213
64	RY(3)H4	3331	0.000068890	-	1.668734969
65	RY(4)H4	3332	0.000026184	-	1.991980491
66	RY(5)H4	3333	0.000009057	-	2.080194685

WE ARE PERHAPS NOT FAR REMOVED FROM THE TIME WHEN WE SHALL BE ABLE TO SUBMIT THE BULK OF CHEMICAL PHENOMENA TO CALCULATION. -- JOSEPH LOUIS GAY-LUSSAC MEMOIRES DE LA SOCIETE D'ARCUEIL, 2, 207 (1808)