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	hartrees
Energy at 0K	-191.154725
Energy at 298.15K	-191.146543
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4144	3755	35.42
2	A'	4133	3744	297.36
3	A'	3232	2928	54.84
4	A'	3131	2837	75.72
5	A'	1751	1586	97.95
6	A'	1631	1478	4.19
7	A'	1608	1457	6.50
8	A'	1520	1377	45.18
9	A'	1191	1079	16.07
10	A'	1184	1072	118.99
11	A'	206	187	223.57
12	A'	134	121	16.00
13	A'	64	58	39.66
14	A"	4239	3840	113.17
15	A"	3170	2872	82.48
16	A"	1621	1469	2.50
17	A"	1281	1161	2.66
18	A"	621	563	150.78
19	A"	181	164	5.89
20	A"	87	78	11.01
21	A"	61	55	38.13

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	0.400	0.000
O2	-0.939	0.480	0.000
O3	2.094	0.307	0.000
C4	-1.528	-0.783	0.000
H5	2.517	0.679	0.754
H6	2.517	0.679	-0.754
H7	-2.600	-0.646	0.000
H8	-1.257	-1.357	-0.881
H9	-1.257	-1.357	0.881

	H1	O2	O3	C4	H5	H6	H7	H8	H9
H1		0.9422	2.0965	1.9321	2.6424	2.6424	2.8026	2.3336	2.3336
O2	0.9422		3.0382	1.3932	3.5429	3.5429	2.0070	2.0624	2.0624
O3	2.0965	3.0382		3.7824	0.9407	0.9407	4.7902	3.8445	3.8445
C4	1.9321	1.3932	3.7824		4.3663	4.3663	1.0808	1.0863	1.0863
H5	2.6424	3.5429	0.9407	4.3663		1.5074	5.3394	4.5897	4.2904
H6	2.6424	3.5429	0.9407	4.3663	1.5074		5.3394	4.2904	4.5897
H7	2.8026	2.0070	4.7902	1.0808	5.3394	5.3394		1.7563	1.7563
H8	2.3336	2.0624	3.8445	1.0863	4.5897	4.2904	1.7563		1.7627
H9	2.3336	2.0624	3.8445	1.0863	4.2904	4.5897	1.7563	1.7627

Number	Element	Mulliken
1	H	0.215
2	O	-0.637
3	O	-0.244
4	C	0.423
5	H	0.119
6	H	0.119
7	H	0.003
8	H	0.001
9	H	0.001

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

using model chemistry: HF_cp/6-311+G(3df,2pd)

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
	2.887	-0.108	0.000	2.889
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: HF_cp/6-311+G(3df,2pd)

States and conformations

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