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	hartrees
Energy at 0K	-191.053559
Energy at 298.15K	-191.045384
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4070	3657	36.39
2	A'	4053	3642	311.63
3	A'	3286	2952	69.81
4	A'	3174	2852	72.22
5	A'	1823	1638	109.47
6	A'	1666	1497	2.06
7	A'	1639	1473	14.16
8	A'	1558	1400	64.22
9	A'	1208	1086	10.87
10	A'	1200	1078	126.48
11	A'	267	240	282.69
12	A'	162	146	13.96
13	A'	62	55	52.09
14	A"	4181	3756	89.74
15	A"	3214	2888	113.62
16	A"	1652	1485	0.35
17	A"	1292	1161	3.99
18	A"	684	614	190.50
19	A"	207	186	0.03
20	A"	90	81	10.55
21	A"	66	59	66.81

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	0.362	0.000
O2	-0.950	0.350	0.000
O3	2.003	0.565	0.000
C4	-1.394	-0.972	0.000
H5	2.272	1.069	0.757
H6	2.272	1.069	-0.757
H7	-2.477	-0.956	0.000
H8	-1.063	-1.517	-0.882
H9	-1.063	-1.517	0.882

	H1	O2	O3	C4	H5	H6	H7	H8	H9
H1		0.9505	2.0135	1.9293	2.4975	2.4975	2.8050	2.3317	2.3317
O2	0.9505		2.9614	1.3948	3.3877	3.3877	2.0086	2.0683	2.0683
O3	2.0135	2.9614		3.7291	0.9483	0.9483	4.7309	3.8097	3.8097
C4	1.9293	1.3948	3.7291		4.2643	4.2643	1.0824	1.0885	1.0885
H5	2.4975	3.3877	0.9483	4.2643		1.5135	5.2178	4.5275	4.2224
H6	2.4975	3.3877	0.9483	4.2643	1.5135		5.2178	4.2224	4.5275
H7	2.8050	2.0086	4.7309	1.0824	5.2178	5.2178		1.7584	1.7584
H8	2.3317	2.0683	3.8097	1.0885	4.5275	4.2224	1.7584		1.7638
H9	2.3317	2.0683	3.8097	1.0885	4.2224	4.5275	1.7584	1.7638

Number	Element	Mulliken
1	H	0.486
2	O	-0.778
3	O	-0.874
4	C	-0.156
5	H	0.450
6	H	0.450
7	H	0.159
8	H	0.131
9	H	0.131

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

using model chemistry: HF_cp/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
	2.762	0.655	0.000	2.839
CHELPG
AIM
ESP

<r²>	99.998
(<r²>)^1/2	10.000

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

using model chemistry: HF_cp/6-31G*

States and conformations

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