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	hartrees
Energy at 0K	-192.012264
Energy at 298.15K	-192.004582
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3796	3758	66.39
2	A	3741	3703	37.16
3	A	3524	3489	483.36
4	A	3066	3035	14.81
5	A	3006	2976	35.09
6	A	2946	2916	54.05
7	A	1617	1601	38.76
8	A	1457	1442	6.82
9	A	1445	1431	4.55
10	A	1425	1411	2.50
11	A	1328	1314	23.23
12	A	1135	1123	0.04
13	A	1047	1037	2.59
14	A	1007	997	123.17
15	A	664	657	53.17
16	A	403	398	40.71
17	A	301	298	167.50
18	A	184	182	3.84
19	A	116	114	105.42
20	A	69	69	14.65
21	A	56	56	9.92

Atom	x (Å)	y (Å)	z (Å)
H1	1.166	0.133	-0.049
O2	2.072	-0.210	0.107
O3	-0.645	0.665	-0.107
H4	2.580	0.085	-0.662
H5	-0.785	1.235	0.665
C6	-1.524	-0.465	0.003
H7	-2.580	-0.154	-0.003
H8	-1.336	-1.092	-0.876
H9	-1.319	-1.057	0.908

	H1	O2	O3	H4	H5	C6	H7	H8	H9
H1		0.9812	1.8879	1.5420	2.3511	2.7551	3.7567	2.9056	2.9159
O2	0.9812		2.8619	0.9678	3.2489	3.6059	4.6532	3.6552	3.5852
O3	1.8879	2.8619		3.3230	0.9694	1.4350	2.1036	2.0385	2.1090
H4	1.5420	0.9678	3.3230		3.7949	4.1928	5.2069	4.0946	4.3549
H5	2.3511	3.2489	0.9694	3.7949		1.9677	2.3658	2.8445	2.3658
C6	2.7551	3.6059	1.4350	4.1928	1.9677		1.1010	1.0955	1.1010
H7	3.7567	4.6532	2.1036	5.2069	2.3658	1.1010		1.7855	1.7987
H8	2.9056	3.6552	2.0385	4.0946	2.8445	1.0955	1.7855		1.7838
H9	2.9159	3.5852	2.1090	4.3549	2.3658	1.1010	1.7987	1.7838

Number	Element	Mulliken
1	H	0.328
2	O	-0.474
3	O	-0.550
4	H	0.151
5	H	0.180
6	C	0.255
7	H	0.032
8	H	0.034
9	H	0.044

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

using model chemistry: PBEPBE_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
	-2.446	0.784	-0.194	2.576
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: PBEPBE_cp/6-311+G(3df,2pd)

States and conformations

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