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	hartrees
Energy at 0K	-191.022301
Energy at 298.15K	-191.015025
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3875	3749	96.43
2	A	3681	3561	274.11
3	A	2990	2893	66.73
4	A	2916	2821	64.90
5	A	1797	1739	104.04
6	A	1644	1591	79.74
7	A	1529	1479	23.09
8	A	1271	1230	9.82
9	A	1209	1170	5.96
10	A	520	503	80.02
11	A	365	353	105.11
12	A	179	173	29.89
13	A	165	159	0.06
14	A	65	63	38.47
15	A	49	47	133.40

Atom	x (Å)	y (Å)	z (Å)
H1	1.072	-0.366	-0.000
O2	1.865	0.191	-0.000
O3	-0.885	-0.661	-0.000
H4	2.610	-0.415	0.000
C5	-1.381	0.437	0.000
H6	-0.763	1.350	0.000
H7	-2.475	0.572	0.000

	H1	O2	O3	H4	C5	H6	H7
H1		0.9694	1.9789	1.5386	2.5805	2.5122	3.6692
O2	0.9694		2.8789	0.9606	3.2546	2.8718	4.3569
O3	1.9789	2.8789		3.5033	1.2047	2.0148	2.0125
H4	1.5386	0.9606	3.5033		4.0802	3.8066	5.1800
C5	2.5805	3.2546	1.2047	4.0802		1.1023	1.1032
H6	2.5122	2.8718	2.0148	3.8066	1.1023		1.8809
H7	3.6692	4.3569	2.0125	5.1800	1.1032	1.8809

Number	Element	Mulliken
1	H	0.268
2	O	-0.410
3	O	-0.450
4	H	0.155
5	C	-0.356
6	H	0.395
7	H	0.397

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

using model chemistry: B3LYPultrafine_cp/aug-cc-pVTZ

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
	-1.592	0.458	0.001	1.656
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: B3LYPultrafine_cp/aug-cc-pVTZ

States and conformations

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