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	hartrees
Energy at 0K	-190.915494
Energy at 298.15K	-190.908776
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3813	3661	58.97
2	A	3664	3518	125.51
3	A	3046	2925	63.85
4	A	2957	2840	71.48
5	A	1819	1747	90.10
6	A	1735	1666	68.19
7	A	1545	1483	13.83
8	A	1282	1231	5.78
9	A	1215	1167	2.64
10	A	614	590	246.46
11	A	327	314	69.36
12	A	237	228	53.32
13	A	202	194	36.51
14	A	186	179	88.31
15	A	155	149	29.12

Atom	x (Å)	y (Å)	z (Å)
H1	1.045	-0.482	-0.134
O2	1.814	0.116	-0.095
O3	-0.943	-0.681	-0.000
H4	2.202	-0.065	0.774
C5	-1.241	0.494	0.013
H6	-0.471	1.285	0.002
H7	-2.299	0.820	0.038

	H1	O2	O3	H4	C5	H6	H7
H1		0.9749	2.0022	1.5281	2.4903	2.3315	3.5929
O2	0.9749		2.8715	0.9685	3.0809	2.5683	4.1756
O3	2.0022	2.8715		3.2964	1.2128	2.0220	2.0240
H4	1.5281	0.9685	3.2964		3.5702	3.0917	4.6460
C5	2.4903	3.0809	1.2128	3.5702		1.1043	1.1074
H6	2.3315	2.5683	2.0220	3.0917	1.1043		1.8872
H7	3.5929	4.1756	2.0240	4.6460	1.1074	1.8872

Number	Element	Mulliken
1	H	0.408
2	O	-0.812
3	O	-0.346
4	H	0.381
5	C	0.071
6	H	0.161
7	H	0.137

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

using model chemistry: B3LYP_cp/6-31G*

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
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	x	y	z	Total
	-1.556	0.983	1.461	2.350
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	73.826
(<r²>)^1/2	8.592

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

using model chemistry: B3LYP_cp/6-31G*

States and conformations

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