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	hartrees
Energy at 0K	-189.977412
Energy at 298.15K	-189.970090
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4230	3832	150.26
2	A	4102	3716	131.75
3	A	3187	2887	64.68
4	A	3105	2814	58.51
5	A	1984	1798	156.23
6	A	1764	1598	97.58
7	A	1650	1495	32.16
8	A	1376	1247	19.26
9	A	1348	1221	3.75
10	A	472	427	123.27
11	A	334	303	103.12
12	A	158	143	29.20
13	A	148	134	0.00
14	A	64	58	48.71
15	A	60	54	154.81

Atom	x (Å)	y (Å)	z (Å)
H1	1.162	-0.386	-0.000
O2	1.918	0.179	-0.000
O3	-0.941	-0.651	-0.000
H4	2.673	-0.380	0.003
C5	-1.401	0.436	0.000
H6	-0.771	1.326	0.001
H7	-2.480	0.599	-0.000

	H1	O2	O3	H4	C5	H6	H7
H1		0.9441	2.1193	1.5109	2.6920	2.5829	3.7731
O2	0.9441		2.9769	0.9392	3.3294	2.9241	4.4184
O3	2.1193	2.9769		3.6237	1.1805	1.9844	1.9828
H4	1.5109	0.9392	3.6237		4.1551	3.8438	5.2453
C5	2.6920	3.3294	1.1805	4.1551		1.0905	1.0912
H6	2.5829	2.9241	1.9844	3.8438	1.0905		1.8573
H7	3.7731	4.4184	1.9828	5.2453	1.0912	1.8573

Number	Element	Mulliken
1	H	0.221
2	O	-0.338
3	O	-0.625
4	H	0.117
5	C	0.513
6	H	0.070
7	H	0.043

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

using model chemistry: HF_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
	-1.406	0.672	0.006	1.558
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: HF_cp/6-311+G(3df,2pd)

States and conformations

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