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	hartrees
Energy at 0K	-192.248325
Energy at 298.15K	-192.240517
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3869	3743	84.23
2	A	3824	3700	43.71
3	A	3646	3527	425.45
4	A	3125	3023	16.25
5	A	3069	2969	37.47
6	A	3014	2916	53.76
7	A	1648	1594	46.63
8	A	1509	1460	6.22
9	A	1499	1450	4.17
10	A	1479	1431	3.32
11	A	1366	1321	25.94
12	A	1174	1135	0.34
13	A	1077	1042	12.54
14	A	1032	999	121.71
15	A	633	612	59.42
16	A	374	362	55.80
17	A	296	286	147.54
18	A	175	170	3.33
19	A	115	111	108.25
20	A	65	63	13.53
21	A	47	45	8.81

Atom	x (Å)	y (Å)	z (Å)
H1	1.213	0.114	-0.028
O2	2.121	-0.204	0.108
O3	-0.631	0.625	-0.098
H4	2.606	0.067	-0.675
H5	-0.833	1.292	0.565
C6	-1.578	-0.442	0.003
H7	-2.593	-0.093	-0.196
H8	-1.303	-1.175	-0.751
H9	-1.542	-0.920	0.985

	H1	O2	O3	H4	H5	C6	H7	H8	H9
H1		0.9712	1.9150	1.5372	2.4336	2.8457	3.8151	2.9184	3.1120
O2	0.9712		2.8813	0.9607	3.3418	3.7074	4.7245	3.6613	3.8336
O3	1.9150	2.8813		3.3355	0.9613	1.4303	2.0911	2.0295	2.0953
H4	1.5372	0.9607	3.3355		3.8554	4.2691	5.2235	4.1028	4.5759
H5	2.4336	3.3418	0.9613	3.8554		1.9690	2.3650	2.8351	2.3604
C6	2.8457	3.7074	1.4303	4.2691	1.9690		1.0921	1.0870	1.0921
H7	3.8151	4.7245	2.0911	5.2235	2.3650	1.0921		1.7727	1.7843
H8	2.9184	3.6613	2.0295	4.1028	2.8351	1.0870	1.7727		1.7712
H9	3.1120	3.8336	2.0953	4.5759	2.3604	1.0921	1.7843	1.7712

Number	Element	Mulliken
1	H	0.287
2	O	-0.426
3	O	-0.409
4	H	0.146
5	H	0.123
6	C	-0.501
7	H	0.244
8	H	0.283
9	H	0.254

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

using model chemistry: B3LYP_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
	-2.675	0.887	-0.327	2.837
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>	97.222
(<r²>)^1/2	9.860

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

using model chemistry: B3LYP_cp/aug-cc-pVTZ

States and conformations

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