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	hartrees
Energy at 0K	-191.866376
Energy at 298.15K
Counterpoise corrected energy	-191.865555
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	78.729698

Atom	x (Å)	y (Å)	z (Å)
H1	0.166	0.354	0.007
O2	-0.737	0.702	0.001
O3	2.018	-0.218	-0.000
C4	-1.628	-0.402	-0.001
H5	2.509	0.111	0.759
H6	2.494	0.125	-0.763
H7	-2.638	0.001	-0.010
H8	-1.499	-1.031	-0.884
H9	-1.512	-1.022	0.891

	H1	O2	O3	C4	H5	H6	H7	H8	H9
H1		0.9672	1.9386	1.9463	2.4725	2.4634	2.8256	2.3414	2.3430
O2	0.9672		2.9043	1.4185	3.3847	3.3699	2.0262	2.0896	2.0896
O3	1.9386	2.9043		3.6504	0.9622	0.9623	4.6607	3.7158	3.7285
C4	1.9463	1.4185	3.6504		4.2368	4.2249	1.0870	1.0924	1.0924
H5	2.4725	3.3847	0.9622	4.2368		1.5222	5.2046	4.4790	4.1794
H6	2.4634	3.3699	0.9623	4.2249	1.5222		5.1883	4.1583	4.4834
H7	2.8256	2.0262	4.6607	1.0870	5.2046	5.1883		1.7679	1.7679
H8	2.3414	2.0896	3.7158	1.0924	4.4790	4.1583	1.7679		1.7752
H9	2.3430	2.0896	3.7285	1.0924	4.1794	4.4834	1.7679	1.7752

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	107.830	H1	O3	H5	112.522
H1	O3	H6	111.779	O2	H1	O3	176.031
O2	C4	H7	107.197	O2	C4	H8	111.998
O2	C4	H9	111.999	H5	O3	H6	104.549
H7	C4	H8	108.424	H7	C4	H9	108.421
H8	C4	H9	108.676

Number	Element	Mulliken
1	H	0.329
2	O	-0.579
3	O	-0.437
4	C	-0.691
5	H	0.218
6	H	0.218
7	H	0.325
8	H	0.309
9	H	0.309

All results from a given calculation for CH₃OHH₂O (methanol water dimer)

using model chemistry: MP2/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
	2.758	-0.671	0.003	2.838
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 CH3OHH2O (methanol water dimer)

using model chemistry: MP2/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃OHH₂O (methanol water dimer)