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	hartrees
Energy at 0K	-191.053292
Energy at 298.15K	-191.046597
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3515	3392	2.34
2	A	3510	3387	23.49
3	A	3272	3158	218.96
4	A	3149	3038	1.65
5	A	3079	2971	61.26
6	A	3023	2917	58.90
7	A	1733	1672	64.26
8	A	1599	1543	3.81
9	A	1576	1521	4.30
10	A	1496	1444	2.66
11	A	1373	1324	21.48
12	A	1161	1120	4.09
13	A	1081	1043	104.36
14	A	988	953	72.07
15	A	919	886	252.97
16	A	400	386	119.65
17	A	371	358	65.98
18	A	306	295	96.09
19	A	276	266	19.75
20	A	235	227	24.61
21	A	152	146	72.48

Atom	x (Å)	y (Å)	z (Å)
H1	-0.988	0.495	-0.179
O2	-1.784	-0.120	-0.111
O3	0.709	0.763	0.060
H4	-2.051	-0.060	0.847
H5	1.456	1.339	-0.246
C6	1.111	-0.653	0.003
H7	1.764	-0.928	0.839
H8	0.150	-1.166	0.066
H9	1.601	-0.912	-0.944

	H1	O2	O3	H4	H5	C6	H7	H8	H9
H1		1.0078	1.7353	1.5781	2.5873	2.3997	3.2620	2.0287	3.0445
O2	1.0078		2.6504	0.9960	3.5562	2.9457	3.7611	2.2061	3.5746
O3	1.7353	2.6504		2.9857	0.9917	1.4735	2.1404	2.0084	2.1474
H4	1.5781	0.9960	2.9857		3.9309	3.3256	3.9124	2.5838	4.1553
H5	2.5873	3.5562	0.9917	3.9309		2.0370	2.5321	2.8419	2.3614
C6	2.3997	2.9457	1.4735	3.3256	2.0370		1.0967	1.0906	1.0972
H7	3.2620	3.7611	2.1404	3.9124	2.5321	1.0967		1.8053	1.7913
H8	2.0287	2.2061	2.0084	2.5838	2.8419	1.0906	1.8053		1.7857
H9	3.0445	3.5746	2.1474	4.1553	2.3614	1.0972	1.7913	1.7857

Number	Element	Mulliken
1	H	0.351
2	O	-0.676
3	O	-0.555
4	H	0.306
5	H	0.353
6	C	-0.367
7	H	0.179
8	H	0.230
9	H	0.180

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

using model chemistry: B3LYP_cp/3-21G

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
	3.042	0.810	0.896	3.273
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>	76.367
(<r²>)^1/2	8.739

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

using model chemistry: B3LYP_cp/3-21G

States and conformations

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