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	hartrees
Energy at 0K	-265.821097
Energy at 298.15K
Nuclear repulsion energy	69.948519

Atom	x (Å)	y (Å)	z (Å)
H1	1.909	0.513	0.002
O2	2.354	-0.342	-0.014
O3	-0.256	0.942	0.001
H4	3.288	-0.136	0.074
H5	-0.990	1.576	-0.010
C6	-0.818	-0.293	0.006
O7	-2.006	-0.494	-0.002
H8	-0.034	-1.051	0.017

	H1	O2	O3	H4	H5	C6	O7	H8
H1		0.9639	2.2067	1.5266	3.0880	2.8437	4.0417	2.4939
O2	0.9639		2.9082	0.9610	3.8552	3.1725	4.3619	2.4907
O3	2.2067	2.9082		3.7054	0.9707	1.3566	2.2631	2.0050
H4	1.5266	0.9610	3.7054		4.6097	4.1103	5.3065	3.4461
H5	3.0880	3.8552	0.9707	4.6097		1.8771	2.3055	2.7961
C6	2.8437	3.1725	1.3566	4.1103	1.8771		1.2041	1.0911
O7	4.0417	4.3619	2.2631	5.3065	2.3055	1.2041		2.0491
H8	2.4939	2.4907	2.0050	3.4461	2.7961	1.0911	2.0491

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	104.954	H1	O3	H5	150.374
H1	O3	C6	103.291	O2	H1	O3	128.693
O3	C6	O7	124.094	O3	C6	H8	109.522
H5	O3	C6	106.329	O7	C6	H8	126.384

Number	Element	Mulliken
1	H	0.000
2	O	0.000
3	O	-0.345
4	H	0.000
5	H	0.260
6	C	0.019
7	O	-0.539
8	H	0.606

All results from a given calculation for H₂OHCOOH (Water formic acid dimer 1)

using model chemistry: MP2_cp_opt/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
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	x	y	z	Total
	2.318	2.425	0.179	3.360
CHELPG
AIM
ESP

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for H2OHCOOH (Water formic acid dimer 1)

using model chemistry: MP2_cp_opt/aug-cc-pVTZ

States and conformations

All results from a given calculation for H₂OHCOOH (Water formic acid dimer 1)