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	hartrees
Energy at 0K	-191.865555
Energy at 298.15K
Nuclear repulsion energy

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	0.416	0.000
O2	-0.967	0.384	0.000
O3	1.959	0.546	0.000
C4	-1.354	-0.980	0.000
H5	2.309	1.020	0.761
H6	2.309	1.020	-0.761
H7	-2.441	-1.005	0.000
H8	-0.997	-1.507	-0.888
H9	-0.997	-1.507	0.888

	H1	O2	O3	C4	H5	H6	H7	H8	H9
H1		0.9671	1.9637	1.9454	2.5047	2.5047	2.8247	2.3413	2.3413
O2	0.9671		2.9305	1.4186	3.4221	3.4221	2.0259	2.0898	2.0898
O3	1.9637	2.9305		3.6484	0.9621	0.9621	4.6659	3.7074	3.7074
C4	1.9454	1.4186	3.6484		4.2424	4.2424	1.0870	1.0924	1.0924
H5	2.5047	3.4221	0.9621	4.2424		1.5221	5.2192	4.4758	4.1630
H6	2.5047	3.4221	0.9621	4.2424	1.5221		5.2192	4.1630	4.4758
H7	2.8247	2.0259	4.6659	1.0870	5.2192	5.2192		1.7679	1.7679
H8	2.3413	2.0898	3.7074	1.0924	4.4758	4.1630	1.7679		1.7752
H9	2.3413	2.0898	3.7074	1.0924	4.1630	4.4758	1.7679	1.7752

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	107.755	H1	O3	H5	113.252
H1	O3	H6	113.252	O2	H1	O3	178.100
O2	C4	H7	107.169	O2	C4	H8	112.004
O2	C4	H9	112.004	H5	O3	H6	104.553
H7	C4	H8	108.428	H7	C4	H9	108.428
H8	C4	H9	108.683

Number	Element	Mulliken
1	H	0.000
2	O	0.000
3	O	-0.459
4	C	0.000
5	H	0.230
6	H	0.230
7	H	0.000
8	H	0.000
9	H	0.000

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

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
You are here: Calculated > Energy > Optimized > Energy

	x	y	z	Total
	2.910	0.357	0.000	2.932
CHELPG
AIM
ESP

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: MP2_cp_opt/aug-cc-pVTZ

States and conformations

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