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	hartrees
Energy at 0K	-191.899597
Energy at 298.15K	-191.892357
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3705	3644	36.42
2	A	3633	3573	19.85
3	A	3466	3408	258.84
4	A	3080	3029	24.69
5	A	3027	2977	33.29
6	A	2959	2910	53.31
7	A	1716	1688	48.88
8	A	1493	1468	3.82
9	A	1477	1452	3.24
10	A	1446	1422	1.32
11	A	1361	1338	26.88
12	A	1146	1127	2.09
13	A	1065	1047	4.53
14	A	1018	1001	106.83
15	A	673	662	160.11
16	A	544	535	23.43
17	A	295	290	233.68
18	A	205	201	7.62
19	A	158	155	94.94
20	A	134	132	29.87
21	A	114	112	28.86

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	0.699	1.151	-0.749
C6	1.241	-0.588	-0.034
H7	2.184	-0.628	-0.611
H8	1.435	-0.985	0.974
H9	0.471	-1.214	-0.522

	H1	O2	O3	H4	H5	C6	H7	H8	H9
H1		0.9884	1.8985	1.5376	2.1549	2.5140	3.4995	2.9567	2.3208
O2	0.9884		2.8234	0.9763	2.9472	3.1785	4.1464	3.6191	2.6523
O3	1.8985	2.8234		3.3131	0.9792	1.4379	2.1160	2.0412	2.1094
H4	1.5376	0.9763	3.3131		3.6645	3.5399	4.5974	3.6973	3.0353
H5	2.1549	2.9472	0.9792	3.6645		1.9563	2.3215	2.8410	2.3868
C6	2.5140	3.1785	1.4379	3.5399	1.9563		1.1064	1.1010	1.1058
H7	3.4995	4.1464	2.1160	4.5974	2.3215	1.1064		1.7890	1.8127
H8	2.9567	3.6191	2.0412	3.6973	2.8410	1.1010	1.7890		1.7948
H9	2.3208	2.6523	2.1094	3.0353	2.3868	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: PBEPBEultrafine_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
	1.726	-0.574	0.258	1.837
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>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBEultrafine_cp/6-31G*

States and conformations

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