WebMO Job Summary

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 (46573)
CPU time	18.2 sec

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

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

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

Atom	Symbol	Charge
1	C	0.22300
2	O	-0.49446
3	H	0.13573
4	H	0.13573

Display Range		- / 34
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999997063	-10.289075241 Hartree
2	C1 Val(2s)	1.054214325	-0.222516384 Hartree
3	C1 Ryd(3s)	0.006497333	0.996955163 Hartree
4	C1 Ryd(4s)	0.000071992	3.748446746 Hartree
5	C1 Val(2p)	0.706342555	-0.146930109 Hartree
6	C1 Ryd(3p)	0.001476074	0.497837585 Hartree
7	C1 Val(2p)	1.146130530	-0.080022933 Hartree
8	C1 Ryd(3p)	0.000163296	0.656534360 Hartree
9	C1 Val(2p)	0.842219509	0.012298226 Hartree
10	C1 Ryd(3p)	0.011715373	0.534894629 Hartree
11	C1 Ryd(3d)	0.000000000	1.642582455 Hartree
12	C1 Ryd(3d)	0.001569576	2.054317614 Hartree
13	C1 Ryd(3d)	0.004481727	2.306658622 Hartree
14	C1 Ryd(3d)	0.000885576	1.957666575 Hartree
15	C1 Ryd(3d)	0.001230576	2.297731776 Hartree
16	O2 Cor(1s)	1.999998983	-19.169606519 Hartree
17	O2 Val(2s)	1.718887261	-0.705083587 Hartree
18	O2 Ryd(3s)	0.002018920	1.519291360 Hartree
19	O2 Ryd(4s)	0.000001946	3.438560434 Hartree
20	O2 Val(2p)	1.286540503	-0.261329304 Hartree
21	O2 Ryd(3p)	0.000139559	0.957978559 Hartree
22	O2 Val(2p)	1.880937816	-0.278646067 Hartree
23	O2 Ryd(3p)	0.003472155	1.080183540 Hartree
24	O2 Val(2p)	1.587710458	-0.295983828 Hartree
25	O2 Ryd(3p)	0.000369452	1.105443222 Hartree
26	O2 Ryd(3d)	0.000000000	1.794570621 Hartree
27	O2 Ryd(3d)	0.003931733	1.974508949 Hartree
28	O2 Ryd(3d)	0.003482546	2.061107383 Hartree
29	O2 Ryd(3d)	0.000031560	1.800116468 Hartree
30	O2 Ryd(3d)	0.006935692	2.552488050 Hartree
31	H3 Val(1s)	0.860929277	0.013406326 Hartree
32	H3 Ryd(2s)	0.003343679	0.621026476 Hartree
33	H4 Val(1s)	0.860929277	0.013406326 Hartree
34	H4 Ryd(2s)	0.003343679	0.621026476 Hartree

Display Range		- / 34
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999997063	-10.289075241 Hartree
2	CR(1)O2 s(100.00%)	1.999998983	-19.169606519 Hartree
3	LP(1)O2 s(59.41%)p0.68(40.53%)d0.00(0.06%)	1.988042056	-0.582360449 Hartree
4	LP(2)O2 s(0.00%)p1.00(99.82%)d0.00(0.18%)	1.884779291	-0.280408068 Hartree
5	BD(1)C1(O2) 1s(0.00%)p1.00(99.78%)d0.00(0.22%)	0.709388205	-0.148307242 Hartree
6	BD(1)O2(C1) 2s(0.00%)p1.00(99.70%)d0.00(0.30%)	1.290611795	-0.261286660 Hartree
7	BD(2)C1(O2) 1s(32.10%)p2.11(67.72%)d0.01(0.18%)	0.672131362	0.091429387 Hartree
8	BD(2)O2(C1) 2s(40.65%)p1.45(58.92%)d0.01(0.43%)	1.327703101	-0.411170048 Hartree
9	BD(1)C1(H3) 1s(34.03%)p1.93(65.85%)d0.00(0.11%)	1.191500719	-0.162350336 Hartree
10	BD(1)H3(C1) 3s(100.00%)	0.860789729	0.019993696 Hartree
11	BD(1)C1(H4) 1s(34.03%)p1.93(65.85%)d0.00(0.11%)	1.191500719	-0.162350336 Hartree
12	BD(1)H4(C1) 4s(100.00%)	0.860789729	0.019993696 Hartree
13	RY(1)C1 s(28.33%)p2.53(71.66%)d0.00(0.01%)	0.008679539	0.653291588 Hartree
14	RY(2)C1 s(0.00%)p1.00(0.52%)d99.99(99.48%)	0.003797195	2.307254483 Hartree
15	RY(3)C1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.505358606 Hartree
16	RY(4)C1 s(0.00%)p1.00(99.63%)d0.00(0.37%)	0.000000000	0.650783514 Hartree
17	RY(5)C1 s(44.90%)p0.33(14.85%)d0.90(40.25%)	0.000000033	1.081662177 Hartree
18	RY(6)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.642582455 Hartree
19	RY(7)C1 s(0.00%)p1.00(0.22%)d99.99(99.78%)	0.000000000	2.048173726 Hartree
20	RY(8)C1 s(96.85%)p0.01(1.40%)d0.02(1.75%)	0.000000000	3.767161145 Hartree
21	RY(9)C1 s(28.13%)p0.42(11.92%)d2.13(59.95%)	0.000000000	1.737404578 Hartree
22	RY(10)C1 s(1.62%)p0.36(0.58%)d60.27(97.79%)	0.000000669	2.244360580 Hartree
23	RY(1)O2 s(0.00%)p1.00(99.84%)d0.00(0.16%)	0.003113227	1.069181535 Hartree
24	RY(2)O2 s(21.96%)p2.29(50.31%)d1.26(27.72%)	0.000209838	1.357409451 Hartree
25	RY(3)O2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.957088743 Hartree
26	RY(4)O2 s(29.94%)p1.55(46.48%)d0.79(23.58%)	0.000000273	1.323075247 Hartree
27	RY(5)O2 s(75.50%)p0.02(1.59%)d0.30(22.92%)	0.000000021	2.595119747 Hartree
28	RY(6)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.794570621 Hartree
29	RY(7)O2 s(0.00%)p1.00(0.30%)d99.99(99.70%)	0.000000000	1.975356121 Hartree
30	RY(8)O2 s(0.00%)p1.00(0.34%)d99.99(99.66%)	0.000000000	2.073871389 Hartree
31	RY(9)O2 s(12.94%)p0.00(0.01%)d6.73(87.05%)	0.000000000	1.802447960 Hartree
32	RY(10)O2 s(59.60%)p0.04(2.17%)d0.64(38.23%)	0.000000000	3.330310212 Hartree
33	RY(1)H3 s(100.00%)	0.003483227	0.614439106 Hartree
34	RY(1)H4 s(100.00%)	0.003483227	0.614439106 Hartree

Display Range		- / 34
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	253	1.999997063	-10.289075241 Hartree
2	CR(1)O2	254	1.999998983	-19.169606519 Hartree
3	LP(1)O2	255	1.988042056	-0.582360449 Hartree
4	LP(2)O2	256	1.884779291	-0.280408068 Hartree
5	BD(1)C1-O2	257, 258	2.000000000	-0.399178975 Hartree
6	BD(2)C1-O2	259, 260	1.999832528	-0.927238668 Hartree
7	BD(1)C1-H3	261, 262	1.995515608	-0.536618607 Hartree
8	BD(1)C1-H4	263, 264	1.995515608	-0.536618607 Hartree
9	BD*(1)C1-O2		0.000000000	-0.010414928 Hartree
10	BD*(2)C1-O2		0.000001935	0.607498006 Hartree
11	BD*(1)C1-H3		0.056774840	0.394261966 Hartree
12	BD*(1)C1-H4		0.056774840	0.394261966 Hartree
13	RY(1)C1	265	0.008679539	0.653291588 Hartree
14	RY(2)C1	266	0.003797195	2.307254483 Hartree
15	RY(3)C1	267	0.000000000	0.505358606 Hartree
16	RY(4)C1	268	0.000000000	0.650783514 Hartree
17	RY(5)C1	269	0.000000033	1.081662177 Hartree
18	RY(6)C1	270	0.000000000	1.642582455 Hartree
19	RY(7)C1	271	0.000000000	2.048173726 Hartree
20	RY(8)C1	272	0.000000000	3.767161145 Hartree
21	RY(9)C1	273	0.000000000	1.737404578 Hartree
22	RY(10)C1	274	0.000000669	2.244360580 Hartree
23	RY(1)O2	275	0.003113227	1.069181535 Hartree
24	RY(2)O2	276	0.000209838	1.357409451 Hartree
25	RY(3)O2	277	0.000000000	0.957088743 Hartree
26	RY(4)O2	278	0.000000273	1.323075247 Hartree
27	RY(5)O2	279	0.000000021	2.595119747 Hartree
28	RY(6)O2	280	0.000000000	1.794570621 Hartree
29	RY(7)O2	281	0.000000000	1.975356121 Hartree
30	RY(8)O2	282	0.000000000	2.073871389 Hartree
31	RY(9)O2	283	0.000000000	1.802447960 Hartree
32	RY(10)O2	284	0.000000000	3.330310212 Hartree
33	RY(1)H3	285	0.003483227	0.614439106 Hartree
34	RY(1)H4	286	0.003483227	0.614439106 Hartree

THE 2ND LAW OF THERMODYNAMICS HAS THE SAME DEGREE OF TRUTH AS THE STATEMENT THAT IF YOU THROW A TUMBLERFULL OF WATER INTO THE SEA, YOU CANNOT GET THE SAME TUMBLERFULL OF WATER OUT AGAIN. - J.C. MAXWELL, LETTER TO LORD RAYLEIGH, DECEMBER 6,1870