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	hartrees
Energy at 0K	-191.850797
Energy at 298.15K	-191.842643
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3862	3669	9.29
2	A'	3790	3601	421.71
3	A'	3171	3012	29.98
4	A'	3042	2890	65.40
5	A'	1632	1551	72.43
6	A'	1536	1459	3.69
7	A'	1494	1419	4.45
8	A'	1431	1359	30.22
9	A'	1128	1071	4.51
10	A'	1093	1038	104.12
11	A'	227	216	189.61
12	A'	167	158	14.60
13	A'	66	63	37.81
14	A"	3975	3776	100.09
15	A"	3109	2954	49.39
16	A"	1523	1447	2.59
17	A"	1193	1133	0.62
18	A"	692	657	116.39
19	A"	189	179	1.40
20	A"	88	84	12.22
21	A"	71	68	43.89

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	0.407	0.000
O2	-0.963	0.351	0.000
O3	1.929	0.605	0.000
C4	-1.321	-1.016	0.000
H5	2.255	1.092	0.759
H6	2.255	1.092	-0.759
H7	-2.406	-1.066	0.000
H8	-0.953	-1.537	-0.887
H9	-0.953	-1.537	0.887

	H1	O2	O3	C4	H5	H6	H7	H8	H9
H1		0.9645	1.9387	1.9415	2.4765	2.4765	2.8208	2.3393	2.3393
O2	0.9645		2.9026	1.4133	3.3887	3.3887	2.0222	2.0858	2.0858
O3	1.9387	2.9026		3.6312	0.9595	0.9595	4.6452	3.6981	3.6981
C4	1.9415	1.4133	3.6312		4.2203	4.2203	1.0863	1.0920	1.0920
H5	2.4765	3.3887	0.9595	4.2203		1.5181	5.1924	4.4625	4.1500
H6	2.4765	3.3887	0.9595	4.2203	1.5181		5.1924	4.1500	4.4625
H7	2.8208	2.0222	4.6452	1.0863	5.1924	5.1924		1.7662	1.7662
H8	2.3393	2.0858	3.6981	1.0920	4.4625	4.1500	1.7662		1.7732
H9	2.3393	2.0858	3.6981	1.0920	4.1500	4.4625	1.7662	1.7732

Number	Element	Mulliken
1	H	0.264
2	O	-0.674
3	O	-0.288
4	C	0.412
5	H	0.136
6	H	0.136
7	H	0.005
8	H	0.005
9	H	0.005

All results from a given calculation for CH₃OHH₂O (methanol water dimer)

using model chemistry: MP2_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
You are here: Calculated > Energy > Optimized > Energy

	x	y	z	Total
	2.890	0.471	0.000	2.928
CHELPG
AIM
ESP

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for CH3OHH2O (methanol water dimer)

using model chemistry: MP2_cp/6-311+G(3df,2pd)

States and conformations

All results from a given calculation for CH₃OHH₂O (methanol water dimer)