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	hartrees
Energy at 0K	-191.052092
Energy at 298.15K
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	78.080894

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	0.327	0.000
O2	-0.968	0.201	0.000
O3	1.879	0.880	0.000
C4	-1.210	-1.199	0.000
H5	1.931	1.475	0.768
H6	1.931	1.475	-0.768
H7	-2.297	-1.338	0.000
H8	-0.798	-1.698	-0.894
H9	-0.798	-1.698	0.894

	H1	O2	O3	C4	H5	H6	H7	H8	H9
H1		0.9763	1.9592	1.9475	2.3745	2.3745	2.8368	2.3523	2.3523
O2	0.9763		2.9274	1.4215	3.2587	3.2587	2.0335	2.1058	2.1058
O3	1.9592	2.9274		3.7240	0.9724	0.9724	4.7289	3.8227	3.8227
C4	1.9475	1.4215	3.7240		4.1963	4.1963	1.0959	1.1031	1.1031
H5	2.3745	3.2587	0.9724	4.1963		1.5353	5.1363	4.5029	4.1870
H6	2.3745	3.2587	0.9724	4.1963	1.5353		5.1363	4.1870	4.5029
H7	2.8368	2.0335	4.7289	1.0959	5.1363	5.1363		1.7819	1.7819
H8	2.3523	2.1058	3.8227	1.1031	4.5029	4.1870	1.7819		1.7877
H9	2.3523	2.1058	3.8227	1.1031	4.1870	4.5029	1.7819	1.7877

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	107.154	H1	O3	H5	102.954
H1	O3	H6	102.954	O2	H1	O3	170.957
O2	C4	H7	107.047	O2	C4	H8	112.434
O2	C4	H9	112.434	H5	O3	H6	104.259
H7	C4	H8	108.254	H7	C4	H9	108.254
H8	C4	H9	108.260

Number	Element	Mulliken
1	H	0.484
2	O	-0.786
3	O	-0.869
4	C	-0.159
5	H	0.450
6	H	0.450
7	H	0.161
8	H	0.134
9	H	0.134

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

using model chemistry: CCSD(T)/6-31G*

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
	2.155	1.149	0.000	2.442
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: CCSD(T)/6-31G*

States and conformations

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