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	hartrees
Energy at 0K	-192.175900
Energy at 298.15K	-192.167947
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3810	3668	10.15
2	A'	3711	3573	422.02
3	A'	3113	2997	44.14
4	A'	2988	2876	86.17
5	A'	1619	1558	93.32
6	A'	1513	1456	3.54
7	A'	1484	1429	9.48
8	A'	1409	1357	39.93
9	A'	1112	1071	16.42
10	A'	1071	1031	111.93
11	A'	274	264	249.75
12	A'	174	167	11.31
13	A'	78	76	34.35
14	A"	3926	3779	86.16
15	A"	3033	2920	77.97
16	A"	1500	1444	1.79
17	A"	1175	1131	0.28
18	A"	712	685	169.89
19	A"	216	208	1.08
20	A"	95	92	14.91
21	A"	78	75	48.19

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	0.386	0.000
O2	-0.966	0.276	0.000
O3	1.894	0.750	0.000
C4	-1.277	-1.108	0.000
H5	2.196	1.246	0.772
H6	2.196	1.246	-0.772
H7	-2.367	-1.195	0.000
H8	-0.891	-1.622	-0.893
H9	-0.891	-1.622	0.893

	H1	O2	O3	C4	H5	H6	H7	H8	H9
H1		0.9720	1.9285	1.9654	2.4812	2.4812	2.8464	2.3712	2.3712
O2	0.9720		2.8985	1.4191	3.3956	3.3956	2.0319	2.0993	2.0993
O3	1.9285	2.8985		3.6754	0.9657	0.9657	4.6839	3.7657	3.7657
C4	1.9654	1.4191	3.6754		4.2659	4.2659	1.0934	1.1001	1.1001
H5	2.4812	3.3956	0.9657	4.2659		1.5437	5.2319	4.5304	4.2153
H6	2.4812	3.3956	0.9657	4.2659	1.5437		5.2319	4.2153	4.5304
H7	2.8464	2.0319	4.6839	1.0934	5.2319	5.2319		1.7772	1.7772
H8	2.3712	2.0993	3.7657	1.1001	4.5304	4.2153	1.7772		1.7853
H9	2.3712	2.0993	3.7657	1.1001	4.2153	4.5304	1.7772	1.7853

Number	Element	Mulliken
1	H	0.414
2	O	-0.573
3	O	-0.758
4	C	-0.208
5	H	0.375
6	H	0.375
7	H	0.138
8	H	0.119
9	H	0.119

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

using model chemistry: B3LYPultrafine_cp/6-31+G**

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
	2.976	0.666	0.000	3.050
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: B3LYPultrafine_cp/6-31+G**

States and conformations

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