WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	CH₂O
Symmetry	C2V
Basis	6-31G(d)
RB3LYP Energy	-114.500472604 Hartree
Dipole Moment	2.1867 Debye
Server	batch (259738)
CPU time	18.3 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	285.0672535	9.50882004843
b	38.6337137	1.28868197545
c	34.0227796	1.13487776934

Partial Charges

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

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	0.22378
2	O	-0.49521
3	H	0.13572
4	H	0.13572

Natural Atomic Orbitals

Display Range		- / 34
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999996194	-10.289070237 Hartree
2	C1 Val(2s)	1.055292907	-0.223116189 Hartree
3	C1 Ryd(3s)	0.006724016	0.990909703 Hartree
4	C1 Ryd(4s)	0.000071145	3.750683898 Hartree
5	C1 Val(2p)	0.706524345	-0.147425753 Hartree
6	C1 Ryd(3p)	0.001317612	0.498060057 Hartree
7	C1 Val(2p)	1.144939751	-0.076445054 Hartree
8	C1 Ryd(3p)	0.000222866	0.660628158 Hartree
9	C1 Val(2p)	0.841168765	0.013215442 Hartree
10	C1 Ryd(3p)	0.011788975	0.534865494 Hartree
11	C1 Ryd(3d)	0.000000000	1.642226005 Hartree
12	C1 Ryd(3d)	0.001598643	2.051143620 Hartree
13	C1 Ryd(3d)	0.004489952	2.308761827 Hartree
14	C1 Ryd(3d)	0.000882940	1.958143352 Hartree
15	C1 Ryd(3d)	0.001204174	2.303705949 Hartree
16	O2 Cor(1s)	1.999998112	-19.169666770 Hartree
17	O2 Val(2s)	1.719520513	-0.705395314 Hartree
18	O2 Ryd(3s)	0.002110210	1.507800178 Hartree
19	O2 Ryd(4s)	0.000003052	3.433457094 Hartree
20	O2 Val(2p)	1.286573780	-0.261295516 Hartree
21	O2 Ryd(3p)	0.000128036	0.957442348 Hartree
22	O2 Val(2p)	1.881300764	-0.278913612 Hartree
23	O2 Ryd(3p)	0.004052764	1.073026245 Hartree
24	O2 Val(2p)	1.587048548	-0.295459386 Hartree
25	O2 Ryd(3p)	0.000371539	1.112028842 Hartree
26	O2 Ryd(3d)	0.000000000	1.794927071 Hartree
27	O2 Ryd(3d)	0.003857583	1.978458539 Hartree
28	O2 Ryd(3d)	0.003415229	2.061497791 Hartree
29	O2 Ryd(3d)	0.000031971	1.800029840 Hartree
30	O2 Ryd(3d)	0.006801201	2.560119412 Hartree
31	H3 Val(1s)	0.860905643	0.015418347 Hartree
32	H3 Ryd(2s)	0.003376562	0.617332122 Hartree
33	H4 Val(1s)	0.860905643	0.015418347 Hartree
34	H4 Ryd(2s)	0.003376562	0.617332122 Hartree

Natural Hybrid Orbitals

Display Range		- / 34
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999996194	-10.289070237 Hartree
2	CR(1)O2 s(100.00%)	1.999998112	-19.169666770 Hartree
3	LP(1)O2 s(59.51%)p0.68(40.43%)d0.00(0.06%)	1.988084532	-0.582763337 Hartree
4	LP(2)O2 s(0.00%)p1.00(99.82%)d0.00(0.18%)	1.885053299	-0.280603284 Hartree
5	BD(1)C1(O2) 1s(0.00%)p1.00(99.77%)d0.00(0.23%)	0.709440601	-0.148242377 Hartree
6	BD(1)O2(C1) 2s(0.00%)p1.00(99.70%)d0.00(0.30%)	1.290559399	-0.261235219 Hartree
7	BD(2)C1(O2) 1s(32.13%)p2.11(67.69%)d0.01(0.18%)	0.672311642	0.091737667 Hartree
8	BD(2)O2(C1) 2s(40.55%)p1.46(59.02%)d0.01(0.42%)	1.327565855	-0.410612798 Hartree
9	BD(1)C1(H3) 1s(34.03%)p1.94(65.86%)d0.00(0.11%)	1.191012261	-0.160449890 Hartree
10	BD(1)H3(C1) 3s(100.00%)	0.860763874	0.022071020 Hartree
11	BD(1)C1(H4) 1s(34.03%)p1.94(65.86%)d0.00(0.11%)	1.191012261	-0.160449890 Hartree
12	BD(1)H4(C1) 4s(100.00%)	0.860763874	0.022071020 Hartree
13	RY(1)C1 s(28.85%)p2.47(71.14%)d0.00(0.01%)	0.008656197	0.652373682 Hartree
14	RY(2)C1 s(0.00%)p1.00(0.16%)d99.99(99.84%)	0.003791653	2.304931464 Hartree
15	RY(3)C1 s(52.55%)p0.06(3.00%)d0.85(44.45%)	0.000001297	2.324465087 Hartree
16	RY(4)C1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.505092004 Hartree
17	RY(5)C1 s(0.00%)p1.00(99.99%)d0.00(0.01%)	0.000000000	0.659452641 Hartree
18	RY(6)C1 s(76.81%)p0.23(17.92%)d0.07(5.28%)	0.000000000	2.848500836 Hartree
19	RY(7)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.642226005 Hartree
20	RY(8)C1 s(0.00%)p1.00(0.23%)d99.99(99.77%)	0.000000000	2.044928297 Hartree
21	RY(9)C1 s(3.82%)p0.10(0.39%)d25.10(95.80%)	0.000000000	1.989081299 Hartree
22	RY(10)C1 s(37.79%)p0.21(7.99%)d1.43(54.22%)	0.000000181	1.671709682 Hartree
23	RY(1)O2 s(0.00%)p1.00(99.93%)d0.00(0.07%)	0.003715459	1.065688209 Hartree
24	RY(2)O2 s(26.19%)p1.75(45.81%)d1.07(28.00%)	0.000235487	1.394954511 Hartree
25	RY(3)O2 s(64.77%)p0.54(35.11%)d0.00(0.12%)	0.000001049	1.101763124 Hartree
26	RY(4)O2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.956579772 Hartree
27	RY(5)O2 s(72.91%)p0.09(6.79%)d0.28(20.30%)	0.000000000	3.453527702 Hartree
28	RY(6)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.794927071 Hartree
29	RY(7)O2 s(0.00%)p1.00(0.30%)d99.99(99.70%)	0.000000000	1.979260818 Hartree
30	RY(8)O2 s(0.00%)p1.00(0.25%)d99.99(99.75%)	0.000000000	2.070525500 Hartree
31	RY(9)O2 s(2.82%)p0.01(0.02%)d34.50(97.16%)	0.000000000	1.841287139 Hartree
32	RY(10)O2 s(33.25%)p0.39(12.82%)d1.62(53.93%)	0.000000112	2.614424324 Hartree
33	RY(1)H3 s(100.00%)	0.003518330	0.610679448 Hartree
34	RY(1)H4 s(100.00%)	0.003518330	0.610679448 Hartree

Natural Bond Orbitals

Display Range		- / 34
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	400	1.999996194	-10.289070237 Hartree
2	CR(1)O2	401	1.999998112	-19.169666770 Hartree
3	LP(1)O2	402	1.988084532	-0.582763337 Hartree
4	LP(2)O2	403	1.885053299	-0.280603284 Hartree
5	BD(1)C1-O2	404, 405	2.000000000	-0.399178975 Hartree
6	BD(2)C1-O2	406, 407	1.999873089	-0.926788020 Hartree
7	BD(1)C1-H3	408, 409	1.995293475	-0.536369169 Hartree
8	BD(1)C1-H4	410, 411	1.995293475	-0.536369169 Hartree
9	BD*(1)C1-O2		0.000000000	-0.010298621 Hartree
10	BD*(2)C1-O2		0.000004408	0.607912889 Hartree
11	BD*(1)C1-H3		0.056482661	0.397990299 Hartree
12	BD*(1)C1-H4		0.056482661	0.397990299 Hartree
13	RY(1)C1	412	0.008656197	0.652373682 Hartree
14	RY(2)C1	413	0.003791653	2.304931464 Hartree
15	RY(3)C1	414	0.000001297	2.324465087 Hartree
16	RY(4)C1	415	0.000000000	0.505092004 Hartree
17	RY(5)C1	416	0.000000000	0.659452641 Hartree
18	RY(6)C1	417	0.000000000	2.848500836 Hartree
19	RY(7)C1	418	0.000000000	1.642226005 Hartree
20	RY(8)C1	419	0.000000000	2.044928297 Hartree
21	RY(9)C1	420	0.000000000	1.989081299 Hartree
22	RY(10)C1	421	0.000000181	1.671709682 Hartree
23	RY(1)O2	422	0.003715459	1.065688209 Hartree
24	RY(2)O2	423	0.000235487	1.394954511 Hartree
25	RY(3)O2	424	0.000001049	1.101763124 Hartree
26	RY(4)O2	425	0.000000000	0.956579772 Hartree
27	RY(5)O2	426	0.000000000	3.453527702 Hartree
28	RY(6)O2	427	0.000000000	1.794927071 Hartree
29	RY(7)O2	428	0.000000000	1.979260818 Hartree
30	RY(8)O2	429	0.000000000	2.070525500 Hartree
31	RY(9)O2	430	0.000000000	1.841287139 Hartree
32	RY(10)O2	431	0.000000112	2.614424324 Hartree
33	RY(1)H3	432	0.003518330	0.610679448 Hartree
34	RY(1)H4	433	0.003518330	0.610679448 Hartree

Quote

THERE IS MUCH PLEASURE TO BE GAINED FROM USELESS KNOWLEDGE -- BERTRAND RUSSELL

WebMO Job Summary

254391: CH2O formaldehyde, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

Overview

Rotational Constants

Partial Charges

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

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