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	hartrees
Energy at 0K	-192.016664
Energy at 298.15K	-192.008957
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3768	3744	65.42
2	A	3716	3692	35.73
3	A	3492	3469	492.09
4	A	3062	3042	14.24
5	A	3003	2983	34.93
6	A	2944	2925	54.79
7	A	1611	1600	37.70
8	A	1455	1446	6.70
9	A	1444	1434	4.38
10	A	1422	1413	2.62
11	A	1327	1318	22.01
12	A	1132	1125	0.04
13	A	1046	1040	3.12
14	A	1003	997	120.23
15	A	651	647	47.47
16	A	391	389	38.24
17	A	299	297	161.35
18	A	183	182	4.10
19	A	120	119	100.14
20	A	68	67	12.53
21	A	53	53	10.14

Atom	x (Å)	y (Å)	z (Å)
H1	1.167	0.137	-0.051
O2	2.072	-0.212	0.107
O3	-0.642	0.663	-0.106
H4	2.587	0.092	-0.656
H5	-0.796	1.245	0.656
C6	-1.526	-0.465	0.002
H7	-2.581	-0.152	-0.029
H8	-1.321	-1.104	-0.864
H9	-1.340	-1.044	0.920

	H1	O2	O3	H4	H5	C6	H7	H8	H9
H1		0.9826	1.8841	1.5443	2.3616	2.7597	3.7593	2.8970	2.9364
O2	0.9826		2.8588	0.9691	3.2625	3.6081	4.6554	3.6402	3.6048
O3	1.8841	2.8588		3.3245	0.9704	1.4372	2.1055	2.0398	2.1107
H4	1.5443	0.9691	3.3245		3.8068	4.2021	5.2118	4.0924	4.3812
H5	2.3616	3.2625	0.9704	3.8068		1.9703	2.3682	2.8465	2.3677
C6	2.7597	3.6081	1.4372	4.2021	1.9703		1.1012	1.0957	1.1012
H7	3.7593	4.6554	2.1055	5.2118	2.3682	1.1012		1.7863	1.7994
H8	2.8970	3.6402	2.0398	4.0924	2.8465	1.0957	1.7863		1.7844
H9	2.9364	3.6048	2.1107	4.3812	2.3677	1.1012	1.7994	1.7844

Number	Element	Mulliken
1	H	0.259
2	O	-0.406
3	O	-0.361
4	H	0.138
5	H	0.122
6	C	-0.464
7	H	0.224
8	H	0.260
9	H	0.229

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

using model chemistry: PBEPBE_cp/aug-cc-pVTZ

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
	-2.453	0.805	-0.169	2.588
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>	94.599
(<r²>)^1/2	9.726

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

using model chemistry: PBEPBE_cp/aug-cc-pVTZ

States and conformations

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