WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	CH2O
Symmetry	C2V
Basis	6-31G(d)
RB3LYP Energy	-114.500472604 Hartree
Dipole Moment	2.1867 Debye
Server	batch (202776)
CPU time	1.3 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	0.080443
2	H	0.121227
3	H	0.121227
4	O	-0.322897

Molecular Orbitals

Display Range		- / 34
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1	2	-19.16977 Hartree
2	A1	2	-10.28910 Hartree
3	A1	2	-1.06082 Hartree
4	A1	2	-0.63755 Hartree
5	B2	2	-0.49531 Hartree
6	A1	2	-0.44955 Hartree
7	B1	2	-0.39918 Hartree
8	B2	2	-0.26850 Hartree
9	B1	0	-0.04213 Hartree
10	A1	0	0.10123 Hartree
11	B2	0	0.18201 Hartree
12	A1	0	0.21874 Hartree
13	B1	0	0.50658 Hartree
14	A1	0	0.62355 Hartree
15	B2	0	0.62679 Hartree
16	A1	0	0.69393 Hartree
17	B2	0	0.81385 Hartree
18	A1	0	0.83714 Hartree
19	A1	0	0.89051 Hartree
20	B1	0	0.96009 Hartree
21	B2	0	1.05915 Hartree
22	A1	0	1.37727 Hartree
23	A2	0	1.50578 Hartree
24	B1	0	1.51003 Hartree
25	A1	0	1.68172 Hartree
26	B2	0	1.84987 Hartree
27	A2	0	1.93137 Hartree
28	A1	0	2.12612 Hartree
29	A1	0	2.27903 Hartree
30	B1	0	2.54099 Hartree
31	B2	0	2.65680 Hartree
32	A1	0	2.91070 Hartree
33	A1	0	3.68299 Hartree
34	A1	0	4.05549 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	0.22747
2	H	0.13401
3	H	0.13401
4	O	-0.49548

Natural Atomic Orbitals

Display Range		- / 34
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999716918	-10.181251273 Hartree
2	C1 Val(2S)	1.051074728	-0.283341807 Hartree
3	C1 Ryd(3S)	0.006764701	1.020775339 Hartree
4	C1 Ryd(4S)	0.000045103	3.689050022 Hartree
5	C1 Val(2p)	0.706604788	-0.147392819 Hartree
6	C1 Ryd(3p)	0.001300986	0.497940733 Hartree
7	C1 Val(2p)	1.144974574	-0.076421712 Hartree
8	C1 Ryd(3p)	0.000220028	0.660201460 Hartree
9	C1 Val(2p)	0.843624737	-0.016552280 Hartree
10	C1 Ryd(3p)	0.011977255	0.531836550 Hartree
11	C1 Ryd(3d)	0.000000000	1.658369898 Hartree
12	C1 Ryd(3d)	0.001097379	2.206304352 Hartree
13	C1 Ryd(3d)	0.003594914	2.433205749 Hartree
14	C1 Ryd(3d)	0.000570925	1.991197888 Hartree
15	C1 Ryd(3d)	0.000965832	2.394700517 Hartree
16	H2 Val(1S)	0.862683264	0.002517387 Hartree
17	H2 Ryd(2S)	0.003308028	0.606756594 Hartree
18	H3 Val(1S)	0.862683264	0.002517387 Hartree
19	H3 Ryd(2S)	0.003308028	0.606756594 Hartree
20	O4 Cor(1S)	1.999826548	-18.917904914 Hartree
21	O4 Val(2S)	1.716566373	-0.919517304 Hartree
22	O4 Ryd(3S)	0.001845938	1.458813149 Hartree
23	O4 Ryd(4S)	0.000002162	3.478429733 Hartree
24	O4 Val(2p)	1.286291141	-0.260927243 Hartree
25	O4 Ryd(3p)	0.000118077	0.956287300 Hartree
26	O4 Val(2p)	1.881120861	-0.278772744 Hartree
27	O4 Ryd(3p)	0.004116490	1.075466803 Hartree
28	O4 Val(2p)	1.588876688	-0.322196692 Hartree
29	O4 Ryd(3p)	0.000427661	1.115119696 Hartree
30	O4 Ryd(3d)	0.000000000	1.778783178 Hartree
31	O4 Ryd(3d)	0.004587629	1.824170972 Hartree
32	O4 Ryd(3d)	0.004281098	1.949244539 Hartree
33	O4 Ryd(3d)	0.000037278	1.784183120 Hartree
34	O4 Ryd(3d)	0.007386605	2.491493797 Hartree

Natural Hybrid Orbitals

Display Range		- / 34
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(H2) 1s(34.05%)p1.93(65.87%)d0.00(0.08%)	1.189353168	-0.178741229 Hartree
2	BD(1)H2(C1) 2s(100.00%)	0.862548992	0.008930948 Hartree
3	BD(1)C1(H3) 1s(34.05%)p1.93(65.87%)d0.00(0.08%)	1.189353168	-0.178741229 Hartree
4	BD(1)H3(C1) 3s(100.00%)	0.862548992	0.008930948 Hartree
5	BD(1)C1(O4) 1s(0.00%)p1.00(99.85%)d0.00(0.15%)	0.709003153	-0.149114973 Hartree
6	BD(1)O4(C1) 4s(0.00%)p1.00(99.64%)d0.00(0.36%)	1.290996847	-0.261846210 Hartree
7	BD(2)C1(O4) 1s(32.13%)p2.11(67.74%)d0.00(0.13%)	0.672914471	0.037302353 Hartree
8	BD(2)O4(C1) 4s(40.90%)p1.43(58.63%)d0.01(0.47%)	1.326982822	-0.518767397 Hartree
9	CR(1)C1 s(100.00%)	1.999716944	-10.181165438 Hartree
10	CR(1)O4 s(100.00%)p0.00(0.00%)	1.999825823	-18.918846810 Hartree
11	LP(1)O4 s(59.14%)p0.69(40.81%)d0.00(0.06%)	1.987796175	-0.715468447 Hartree
12	LP(2)O4 s(0.00%)p1.00(99.77%)d0.00(0.23%)	1.885726710	-0.280979346 Hartree
13	RY*(1)C1 s(28.28%)p2.53(71.51%)d0.01(0.21%)	0.009090226	0.640302795 Hartree
14	RY*(2)C1 s(0.00%)p1.00(0.13%)d99.99(99.87%)	0.003071678	2.429892084 Hartree
15	RY*(3)C1 s(71.58%)p0.40(28.42%)d0.00(0.00%)	0.000010705	0.951159093 Hartree
16	RY*(4)C1 s(5.63%)p0.06(0.35%)d16.69(94.02%)	0.000017197	2.542904198 Hartree
17	RY*(5)C1 s(94.26%)p0.00(0.09%)d0.06(5.65%)	0.000000000	3.453057114 Hartree
18	RY*(6)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.658369898 Hartree
19	RY*(7)C1 s(0.00%)p1.00(0.16%)d99.99(99.84%)	0.000000000	2.200926298 Hartree
20	RY*(8)C1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.505040941 Hartree
21	RY*(9)C1 s(0.03%)p0.80(0.03%)d99.99(99.94%)	0.000002160	1.988018391 Hartree
22	RY*(10)C1 s(0.00%)p1.00(99.99%)d0.00(0.01%)	0.000000000	0.659412322 Hartree
23	RY*(1)H2 s(100.00%)	0.003442299	0.600343034 Hartree
24	RY*(1)H3 s(100.00%)	0.003442299	0.600343034 Hartree
25	RY*(1)O4 s(0.00%)p1.00(99.69%)d0.00(0.31%)	0.003791739	1.097219719 Hartree
26	RY*(2)O4 s(19.47%)p2.47(48.00%)d1.67(32.54%)	0.000350652	1.381249225 Hartree
27	RY*(3)O4 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.955426677 Hartree
28	RY*(4)O4 s(71.27%)p0.40(28.73%)d0.00(0.00%)	0.000003125	1.122515208 Hartree
29	RY*(5)O4 s(99.77%)p0.00(0.14%)d0.00(0.09%)	0.000001124	3.438816940 Hartree
30	RY*(6)O4 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.778783178 Hartree
31	RY*(7)O4 s(0.00%)p1.00(0.36%)d99.99(99.64%)	0.000000000	1.825950562 Hartree
32	RY*(8)O4 s(0.00%)p1.00(0.53%)d99.99(99.47%)	0.000000000	1.929698224 Hartree
33	RY*(9)O4 s(0.68%)p2.49(1.69%)d99.99(97.63%)	0.000002037	1.776622421 Hartree
34	RY*(10)O4 s(8.77%)p2.51(22.01%)d7.89(69.22%)	0.000007494	2.602299447 Hartree

Natural Bond Orbitals

Display Range		- / 34
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-H2	50, 51	1.995370200	-0.566258140 Hartree
2	BD(1)C1-H3	52, 53	1.995370200	-0.566258140 Hartree
3	BD(1)C1-O4	54, 55	2.000000000	-0.399178975 Hartree
4	BD(2)C1-O4	56, 57	1.999894924	-1.087092445 Hartree
5	CR(1)C1	58	1.999716944	-10.181165438 Hartree
6	CR(1)O4	59	1.999825823	-18.918846810 Hartree
7	LP(1)O4	60	1.987796175	-0.715468447 Hartree
8	LP(2)O4	61	1.885726710	-0.280979346 Hartree
9	RY*(1)C1	62	0.009090226	0.640302795 Hartree
10	RY*(2)C1	63	0.003071678	2.429892084 Hartree
11	RY*(3)C1	64	0.000010705	0.951159093 Hartree
12	RY*(4)C1	65	0.000017197	2.542904198 Hartree
13	RY*(5)C1	66	0.000000000	3.453057114 Hartree
14	RY*(6)C1	67	0.000000000	1.658369898 Hartree
15	RY*(7)C1	68	0.000000000	2.200926298 Hartree
16	RY*(8)C1	69	0.000000000	0.505040941 Hartree
17	RY*(9)C1	70	0.000002160	1.988018391 Hartree
18	RY*(10)C1	71	0.000000000	0.659412322 Hartree
19	RY*(1)H2	72	0.003442299	0.600343034 Hartree
20	RY*(1)H3	73	0.003442299	0.600343034 Hartree
21	RY*(1)O4	74	0.003791739	1.097219719 Hartree
22	RY*(2)O4	75	0.000350652	1.381249225 Hartree
23	RY*(3)O4	76	0.000000000	0.955426677 Hartree
24	RY*(4)O4	77	0.000003125	1.122515208 Hartree
25	RY*(5)O4	78	0.000001124	3.438816940 Hartree
26	RY*(6)O4	79	0.000000000	1.778783178 Hartree
27	RY*(7)O4	80	0.000000000	1.825950562 Hartree
28	RY*(8)O4	81	0.000000000	1.929698224 Hartree
29	RY*(9)O4	82	0.000002037	1.776622421 Hartree
30	RY*(10)O4	83	0.000007494	2.602299447 Hartree
31	BD*(1)C1-H2		0.056531960	0.396447858 Hartree
32	BD*(1)C1-H3		0.056531960	0.396447858 Hartree
33	BD*(1)C1-O4		0.000000000	-0.011782208 Hartree
34	BD*(2)C1-O4		0.000002369	0.605627402 Hartree

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