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	hartrees
Energy at 0K	-191.944999
Energy at 298.15K	-191.937147
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3830	3786	76.38
2	A	3710	3668	8.74
3	A	3556	3516	478.71
4	A	3049	3014	41.85
5	A	2960	2926	77.65
6	A	2912	2879	94.52
7	A	1585	1567	84.53
8	A	1464	1447	3.07
9	A	1448	1431	1.88
10	A	1432	1416	10.08
11	A	1379	1363	37.68
12	A	1135	1122	0.01
13	A	1084	1071	7.63
14	A	1046	1034	114.42
15	A	732	723	153.66
16	A	294	291	235.33
17	A	226	224	0.07
18	A	182	180	7.60
19	A	95	94	9.79
20	A	81	80	32.17
21	A	75	74	57.71

Atom	x (Å)	y (Å)	z (Å)
H1	0.197	0.328	0.000
O2	-0.714	0.696	0.000
O3	2.008	-0.222	-0.000
C4	-1.635	-0.390	-0.000
H5	2.489	0.120	0.774
H6	2.489	0.120	-0.774
H7	-2.648	0.043	-0.000
H8	-1.536	-1.032	-0.899
H9	-1.536	-1.032	0.899

	H1	O2	O3	C4	H5	H6	H7	H8	H9
H1		0.9827	1.8921	1.9678	2.4275	2.4275	2.8595	2.3796	2.3796
O2	0.9827		2.8722	1.4238	3.3448	3.3447	2.0413	2.1143	2.1143
O3	1.8921	2.8722		3.6464	0.9735	0.9735	4.6632	3.7445	3.7447
C4	1.9678	1.4238	3.6464		4.2265	4.2264	1.1017	1.1092	1.1092
H5	2.4275	3.3448	0.9735	4.2265		1.5483	5.1953	4.5083	4.1883
H6	2.4275	3.3447	0.9735	4.2264	1.5483		5.1952	4.1882	4.5084
H7	2.8595	2.0413	4.6632	1.1017	5.1953	5.1952		1.7890	1.7890
H8	2.3796	2.1143	3.7445	1.1092	4.5083	4.1882	1.7890		1.7979
H9	2.3796	2.1143	3.7447	1.1092	4.1883	4.5084	1.7890	1.7979

Number	Element	Mulliken
1	H	0.408
2	O	-0.537
3	O	-0.756
4	C	-0.303
5	H	0.376
6	H	0.376
7	H	0.158
8	H	0.139
9	H	0.139

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

using model chemistry: PBEPBE_cp/6-31+G**

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
	2.933	-0.621	0.000	2.998
CHELPG
AIM
ESP

<r²>	97.892
(<r²>)^1/2	9.894

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

using model chemistry: PBEPBE_cp/6-31+G**

States and conformations

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