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	hartrees
Energy at 0K	-192.175822
Energy at 298.15K	-192.168169
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3894	3749	90.80
2	A	3838	3695	44.38
3	A	3653	3517	436.15
4	A	3149	3032	18.16
5	A	3090	2975	42.66
6	A	3026	2914	57.78
7	A	1633	1572	60.00
8	A	1511	1455	6.20
9	A	1502	1446	4.57
10	A	1484	1429	5.67
11	A	1360	1309	29.24
12	A	1176	1132	0.22
13	A	1076	1036	23.23
14	A	1043	1004	128.56
15	A	681	656	97.69
16	A	413	398	72.46
17	A	306	295	187.76
18	A	194	187	2.14
19	A	129	124	144.37
20	A	75	72	20.42
21	A	56	54	12.82

Atom	x (Å)	y (Å)	z (Å)
H1	1.181	0.120	-0.034
O2	2.089	-0.207	0.107
O3	-0.629	0.641	-0.101
H4	2.596	0.074	-0.663
H5	-0.820	1.286	0.592
C6	-1.550	-0.453	0.003
H7	-2.583	-0.117	-0.144
H8	-1.289	-1.153	-0.791
H9	-1.461	-0.965	0.969

	H1	O2	O3	H4	H5	C6	H7	H8	H9
H1		0.9753	1.8850	1.5491	2.3987	2.7903	3.7731	2.8802	3.0266
O2	0.9753		2.8550	0.9641	3.3048	3.6482	4.6794	3.6211	3.7302
O3	1.8850	2.8550		3.3228	0.9657	1.4331	2.0960	2.0327	2.1007
H4	1.5491	0.9641	3.3228		3.8356	4.2317	5.2085	4.0761	4.4940
H5	2.3987	3.3048	0.9657	3.8356		1.9754	2.3705	2.8434	2.3699
C6	2.7903	3.6482	1.4331	4.2317	1.9754		1.0964	1.0911	1.0964
H7	3.7731	4.6794	2.0960	5.2085	2.3705	1.0964		1.7801	1.7932
H8	2.8802	3.6211	2.0327	4.0761	2.8434	1.0911	1.7801		1.7786
H9	3.0266	3.7302	2.1007	4.4940	2.3699	1.0964	1.7932	1.7786

Number	Element	Mulliken
1	H	0.426
2	O	-0.769
3	O	-0.589
4	H	0.345
5	H	0.361
6	C	-0.214
7	H	0.137
8	H	0.159
9	H	0.144

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

using model chemistry: B3LYPultrafine_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
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	x	y	z	Total
	-2.817	0.960	-0.398	3.002
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/6-31+G**

States and conformations

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