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	hartrees
Energy at 0K	-191.866648
Energy at 298.15K
Nuclear repulsion energy	40.197219

Atom	x (Å)	y (Å)	z (Å)
H1	1.157	0.236	-0.028
O2	2.011	-0.208	0.095
O3	-0.700	0.711	-0.096
H4	2.585	0.183	-0.568
H5	-1.001	1.284	0.615
C6	-1.412	-0.528	-0.004
H7	-2.483	-0.378	-0.141
H8	-1.036	-1.158	-0.803
H9	-1.229	-1.023	0.949

	H1	O2	O3	H4	H5	C6	H7	H8	H9
H1		0.9704	1.9180	1.5276	2.4835	2.6802	3.6926	2.7109	2.8694
O2	0.9704		2.8687	0.9604	3.4008	3.4391	4.5027	3.3147	3.4480
O3	1.9180	2.8687		3.3607	0.9619	1.4312	2.0889	2.0256	2.0922
H4	1.5276	0.9604	3.3607		3.9331	4.0989	5.1164	3.8679	4.2781
H5	2.4835	3.4008	0.9619	3.9331		1.9584	2.3520	2.8242	2.3426
C6	2.6802	3.4391	1.4312	4.0989	1.9584		1.0896	1.0852	1.0897
H7	3.6926	4.5027	2.0889	5.1164	2.3520	1.0896		1.7720	1.7827
H8	2.7109	3.3147	2.0256	3.8679	2.8242	1.0852	1.7720		1.7680
H9	2.8694	3.4480	2.0922	4.2781	2.3426	1.0897	1.7827	1.7680

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	104.591	H1	O3	H5	115.080
H1	O3	C6	105.389	O2	H1	O3	165.862
O3	C6	H7	111.202	O3	C6	H8	106.400
O3	C6	H9	111.469	H5	O3	C6	108.247
H7	C6	H8	109.131	H7	C6	H9	109.775
H8	C6	H9	108.758

Number	Element	Mulliken
1	H	0.000
2	O	0.000
3	O	-0.504
4	H	0.000
5	H	0.194
6	C	-0.632
7	H	0.308
8	H	0.324
9	H	0.310

All results from a given calculation for H₂OCH₃OH (water methanol 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
	-2.341	0.942	-0.066	2.524
CHELPG
AIM
ESP

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for H2OCH3OH (water methanol dimer)

using model chemistry: MP2_cp_opt/aug-cc-pVTZ

States and conformations

All results from a given calculation for H₂OCH₃OH (water methanol dimer)