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	hartrees
Energy at 0K	-190.799065
Energy at 298.15K	-190.791882
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3802	3764	77.62
2	A	3575	3540	311.82
3	A	2903	2874	71.99
4	A	2832	2804	73.39
5	A	1749	1731	90.88
6	A	1612	1595	71.50
7	A	1478	1464	18.25
8	A	1230	1218	6.71
9	A	1161	1149	6.70
10	A	539	534	84.83
11	A	368	364	105.16
12	A	185	183	30.60
13	A	174	172	0.03
14	A	76	76	38.48
15	A	50	49	126.51

Atom	x (Å)	y (Å)	z (Å)
H1	1.047	-0.373	-0.015
O2	1.849	0.187	-0.033
O3	-0.888	-0.671	-0.008
H4	2.570	-0.405	0.224
C5	-1.357	0.447	0.012
H6	-0.708	1.352	0.044
H7	-2.458	0.613	0.000

	H1	O2	O3	H4	C5	H6	H7
H1		0.9785	1.9574	1.5422	2.5398	2.4613	3.6412
O2	0.9785		2.8681	0.9677	3.2163	2.8106	4.3282
O3	1.9574	2.8681		3.4758	1.2130	2.0314	2.0287
H4	1.5422	0.9677	3.4758		4.0236	3.7234	5.1352
C5	2.5398	3.2163	1.2130	4.0236		1.1132	1.1141
H6	2.4613	2.8106	2.0314	3.7234	1.1132		1.9002
H7	3.6412	4.3282	2.0287	5.1352	1.1141	1.9002

Number	Element	Mulliken
1	H	0.248
2	O	-0.409
3	O	-0.478
4	H	0.148
5	C	0.350
6	H	0.084
7	H	0.057

All results from a given calculation for H₂OH₂CO (water formaldehyde dimer)

using model chemistry: PBEPBE_cp/6-311+G(3df,2pd)

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

	x	y	z	Total
	-1.560	0.414	0.465	1.680
CHELPG
AIM
ESP

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for H2OH2CO (water formaldehyde dimer)

using model chemistry: PBEPBE_cp/6-311+G(3df,2pd)

States and conformations

All results from a given calculation for H₂OH₂CO (water formaldehyde dimer)