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	hartrees
Energy at 0K	-191.899443
Energy at 298.15K	-191.892219
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3707	3654	36.50
2	A	3634	3582	19.85
3	A	3468	3418	259.26
4	A	3080	3036	24.69
5	A	3027	2984	33.35
6	A	2959	2917	53.20
7	A	1716	1691	48.88
8	A	1493	1472	3.82
9	A	1477	1456	3.22
10	A	1446	1425	1.35
11	A	1361	1342	26.97
12	A	1147	1130	2.05
13	A	1065	1050	4.85
14	A	1018	1004	106.59
15	A	676	666	159.28
16	A	545	538	23.84
17	A	295	290	231.55
18	A	206	203	7.38
19	A	158	156	93.70
20	A	135	133	36.16
21	A	115	114	26.37

Atom	x (Å)	y (Å)	z (Å)
H1	-1.075	0.364	0.187
O2	-1.898	-0.092	-0.118
O3	0.780	0.762	0.146
H4	-2.223	-0.525	0.695
H5	0.698	1.150	-0.749
C6	1.241	-0.588	-0.034
H7	2.185	-0.627	-0.611
H8	1.436	-0.984	0.974
H9	0.472	-1.215	-0.522

	H1	O2	O3	H4	H5	C6	H7	H8	H9
H1		0.9884	1.8981	1.5376	2.1538	2.5141	3.4994	2.9572	2.3212
O2	0.9884		2.8232	0.9763	2.9462	3.1791	4.1468	3.6199	2.6533
O3	1.8981	2.8232		3.3128	0.9792	1.4380	2.1159	2.0412	2.1095
H4	1.5376	0.9763	3.3128		3.6636	3.5408	4.5981	3.6985	3.0366
H5	2.1538	2.9462	0.9792	3.6636		1.9563	2.3214	2.8410	2.3867
C6	2.5141	3.1791	1.4380	3.5408	1.9563		1.1064	1.1010	1.1058
H7	3.4994	4.1468	2.1159	4.5981	2.3214	1.1064		1.7890	1.8127
H8	2.9572	3.6199	2.0412	3.6985	2.8410	1.1010	1.7890		1.7948
H9	2.3212	2.6533	2.1095	3.0366	2.3867	1.1058	1.8127	1.7948

Number	Element	Mulliken
1	H	0.387
2	O	-0.805
3	O	-0.572
4	H	0.370
5	H	0.404
6	C	-0.292
7	H	0.156
8	H	0.178
9	H	0.174

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

using model chemistry: PBEPBE_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
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	x	y	z	Total
	1.727	-0.574	0.258	1.838
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	83.054
(<r²>)^1/2	9.113

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

using model chemistry: PBEPBE_cp/6-31G*

States and conformations

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