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	hartrees
Energy at 0K	-192.243611
Energy at 298.15K	-192.235833
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3896	3779	84.44
2	A	3848	3733	45.59
3	A	3675	3564	424.14
4	A	3126	3032	16.66
5	A	3069	2977	37.47
6	A	3013	2923	53.08
7	A	1653	1603	47.66
8	A	1510	1465	6.42
9	A	1500	1455	4.35
10	A	1482	1437	3.20
11	A	1367	1326	27.38
12	A	1176	1140	0.34
13	A	1079	1046	13.42
14	A	1037	1006	122.54
15	A	645	625	65.64
16	A	384	373	56.83
17	A	296	288	155.41
18	A	177	171	2.99
19	A	117	113	114.37
20	A	65	63	14.18
21	A	50	49	9.17

Atom	x (Å)	y (Å)	z (Å)
H1	1.210	0.108	-0.029
O2	2.119	-0.203	0.108
O3	-0.635	0.628	-0.101
H4	2.602	0.066	-0.676
H5	-0.814	1.276	0.585
C6	-1.574	-0.443	0.004
H7	-2.596	-0.090	-0.152
H8	-1.326	-1.154	-0.779
H9	-1.505	-0.946	0.970

	H1	O2	O3	H4	H5	C6	H7	H8	H9
H1		0.9703	1.9183	1.5355	2.4166	2.8387	3.8135	2.9303	3.0795
O2	0.9703		2.8842	0.9597	3.3196	3.7026	4.7237	3.6821	3.7987
O3	1.9183	2.8842		3.3351	0.9606	1.4283	2.0893	2.0282	2.0937
H4	1.5355	0.9597	3.3351		3.8373	4.2619	5.2269	4.1143	4.5393
H5	2.4166	3.3196	0.9606	3.8373		1.9667	2.3630	2.8333	2.3585
C6	2.8387	3.7026	1.4283	4.2619	1.9667		1.0919	1.0868	1.0919
H7	3.8135	4.7237	2.0893	5.2269	2.3630	1.0919		1.7719	1.7837
H8	2.9303	3.6821	2.0282	4.1143	2.8333	1.0868	1.7719		1.7705
H9	3.0795	3.7987	2.0937	4.5393	2.3585	1.0919	1.7837	1.7705

Number	Element	Mulliken
1	H	0.337
2	O	-0.501
3	O	-0.561
4	H	0.170
5	H	0.189
6	C	0.201
7	H	0.051
8	H	0.055
9	H	0.059

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

using model chemistry: B3LYPultrafine_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
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	x	y	z	Total
	-2.652	0.860	-0.324	2.806
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: B3LYPultrafine_cp/6-311+G(3df,2pd)

States and conformations

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