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	hartrees
Energy at 0K	-190.915488
Energy at 298.15K	-190.908770
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3812	3652	58.83
2	A	3663	3509	125.23
3	A	3045	2918	63.67
4	A	2957	2833	71.66
5	A	1819	1742	90.00
6	A	1735	1662	68.25
7	A	1545	1480	13.85
8	A	1282	1228	5.77
9	A	1215	1164	2.64
10	A	614	588	246.05
11	A	329	315	70.57
12	A	238	228	53.38
13	A	202	193	37.94
14	A	187	179	86.33
15	A	156	149	28.86

Atom	x (Å)	y (Å)	z (Å)
H1	1.045	-0.482	-0.133
O2	1.814	0.116	-0.095
O3	-0.943	-0.681	-0.000
H4	2.203	-0.065	0.774
C5	-1.241	0.494	0.013
H6	-0.470	1.284	0.003
H7	-2.299	0.821	0.036

	H1	O2	O3	H4	C5	H6	H7
H1		0.9748	2.0027	1.5282	2.4904	2.3311	3.5931
O2	0.9748		2.8718	0.9685	3.0805	2.5673	4.1751
O3	2.0027	2.8718		3.2977	1.2128	2.0219	2.0240
H4	1.5282	0.9685	3.2977		3.5706	3.0909	4.6466
C5	2.4904	3.0805	1.2128	3.5706		1.1043	1.1074
H6	2.3311	2.5673	2.0219	3.0909	1.1043		1.8872
H7	3.5931	4.1751	2.0240	4.6466	1.1074	1.8872

Number	Element	Mulliken
1	H	0.408
2	O	-0.811
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: B3LYPultrafine_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
You are here: Calculated > Energy > Optimized > Energy

	x	y	z	Total
	-1.550	0.984	1.462	2.348
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>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYPultrafine_cp/6-31G*

States and conformations

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