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	hartrees
Energy at 0K	-192.248344
Energy at 298.15K	-192.240527
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3869	3743	83.75
2	A	3824	3699	43.76
3	A	3644	3526	426.92
4	A	3124	3023	16.30
5	A	3068	2968	37.47
6	A	3014	2916	53.81
7	A	1648	1594	46.59
8	A	1509	1460	6.23
9	A	1499	1450	4.17
10	A	1479	1431	3.35
11	A	1366	1322	26.13
12	A	1174	1135	0.34
13	A	1078	1043	13.04
14	A	1033	999	121.05
15	A	630	610	59.09
16	A	373	361	55.57
17	A	293	284	148.11
18	A	175	169	3.25
19	A	116	112	108.28
20	A	62	60	13.68
21	A	48	46	8.83

Atom	x (Å)	y (Å)	z (Å)
H1	1.213	0.110	-0.029
O2	2.122	-0.203	0.108
O3	-0.630	0.623	-0.099
H4	2.607	0.063	-0.677
H5	-0.824	1.288	0.568
C6	-1.581	-0.440	0.004
H7	-2.596	-0.084	-0.186
H8	-1.316	-1.170	-0.758
H9	-1.540	-0.924	0.982

	H1	O2	O3	H4	H5	C6	H7	H8	H9
H1		0.9712	1.9147	1.5373	2.4281	2.8480	3.8173	2.9268	3.1100
O2	0.9712		2.8812	0.9607	3.3341	3.7122	4.7288	3.6753	3.8333
O3	1.9147	2.8812		3.3352	0.9613	1.4303	2.0911	2.0295	2.0953
H4	1.5373	0.9607	3.3352		3.8497	4.2723	5.2278	4.1129	4.5740
H5	2.4281	3.3341	0.9613	3.8497		1.9690	2.3643	2.8351	2.3612
C6	2.8480	3.7122	1.4303	4.2723	1.9690		1.0921	1.0871	1.0921
H7	3.8173	4.7288	2.0911	5.2278	2.3643	1.0921		1.7726	1.7843
H8	2.9268	3.6753	2.0295	4.1129	2.8351	1.0871	1.7726		1.7712
H9	3.1100	3.8333	2.0953	4.5740	2.3612	1.0921	1.7843	1.7712

Number	Element	Mulliken
1	H	0.288
2	O	-0.427
3	O	-0.409
4	H	0.146
5	H	0.123
6	C	-0.500
7	H	0.244
8	H	0.282
9	H	0.254

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

using model chemistry: B3LYPultrafine_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
	-2.674	0.875	-0.327	2.832
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/aug-cc-pVTZ

States and conformations

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