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	hartrees
Energy at 0K	-192.243589
Energy at 298.15K	-192.235807
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3896	3756	84.86
2	A	3849	3711	45.48
3	A	3676	3544	422.48
4	A	3127	3015	16.57
5	A	3070	2960	37.46
6	A	3014	2906	53.05
7	A	1653	1594	47.67
8	A	1510	1456	6.40
9	A	1501	1447	4.35
10	A	1482	1429	3.16
11	A	1366	1317	27.05
12	A	1176	1134	0.34
13	A	1078	1039	12.52
14	A	1036	999	123.72
15	A	646	623	66.45
16	A	383	370	56.79
17	A	298	287	154.10
18	A	177	170	2.98
19	A	115	111	114.33
20	A	65	63	14.33
21	A	49	47	9.46

Atom	x (Å)	y (Å)	z (Å)
H1	1.210	0.113	-0.026
O2	2.117	-0.204	0.108
O3	-0.636	0.630	-0.100
H4	2.600	0.069	-0.675
H5	-0.823	1.279	0.583
C6	-1.570	-0.445	0.004
H7	-2.593	-0.100	-0.159
H8	-1.313	-1.159	-0.775
H9	-1.504	-0.945	0.972

	H1	O2	O3	H4	H5	C6	H7	H8	H9
H1		0.9703	1.9186	1.5354	2.4216	2.8354	3.8109	2.9220	3.0785
O2	0.9703		2.8844	0.9598	3.3271	3.6966	4.7188	3.6678	3.7955
O3	1.9186	2.8844		3.3350	0.9606	1.4283	2.0893	2.0281	2.0937
H4	1.5354	0.9598	3.3350		3.8430	4.2567	5.2218	4.1023	4.5372
H5	2.4216	3.3271	0.9606	3.8430		1.9668	2.3634	2.8332	2.3581
C6	2.8354	3.6966	1.4283	4.2567	1.9668		1.0920	1.0868	1.0919
H7	3.8109	4.7188	2.0893	5.2218	2.3634	1.0920		1.7719	1.7837
H8	2.9220	3.6678	2.0281	4.1023	2.8332	1.0868	1.7719		1.7705
H9	3.0785	3.7955	2.0937	4.5372	2.3581	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: B3LYP_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	0.869	-0.323	2.810
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: B3LYP_cp/6-311+G(3df,2pd)

States and conformations

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