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	hartrees
Energy at 0K	-192.244168
Energy at 298.15K	-192.236091
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3817	3703	11.15
2	A'	3724	3613	420.53
3	A'	3093	3000	38.72
4	A'	2980	2890	75.79
5	A'	1630	1581	77.66
6	A'	1512	1467	3.59
7	A'	1479	1435	3.66
8	A'	1420	1377	38.85
9	A'	1114	1081	10.87
10	A'	1064	1032	103.67
11	A'	255	247	203.81
12	A'	159	154	8.25
13	A'	77	74	37.40
14	A"	3914	3796	84.82
15	A"	3021	2930	64.80
16	A"	1499	1454	2.48
17	A"	1174	1139	0.57
18	A"	674	654	117.12
19	A"	193	187	0.35
20	A"	90	87	5.89
21	A"	67	65	53.38

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	0.353	0.000
O2	-0.962	0.253	0.000
O3	1.916	0.777	0.000
C4	-1.287	-1.124	0.000
H5	2.137	1.316	0.765
H6	2.137	1.316	-0.765
H7	-2.373	-1.203	0.000
H8	-0.906	-1.639	-0.889
H9	-0.906	-1.639	0.889

	H1	O2	O3	C4	H5	H6	H7	H8	H9
H1		0.9669	1.9620	1.9591	2.4657	2.4657	2.8372	2.3622	2.3622
O2	0.9669		2.9246	1.4155	3.3641	3.3641	2.0274	2.0915	2.0915
O3	1.9620	2.9246		3.7242	0.9617	0.9617	4.7232	3.8199	3.8199
C4	1.9591	1.4155	3.7242		4.2734	4.2734	1.0889	1.0952	1.0952
H5	2.4657	3.3641	0.9617	4.2734		1.5302	5.2217	4.5530	4.2438
H6	2.4657	3.3641	0.9617	4.2734	1.5302		5.2217	4.2438	4.5530
H7	2.8372	2.0274	4.7232	1.0889	5.2217	5.2217		1.7694	1.7694
H8	2.3622	2.0915	3.8199	1.0952	4.5530	4.2438	1.7694		1.7774
H9	2.3622	2.0915	3.8199	1.0952	4.2438	4.5530	1.7694	1.7774

Number	Element	Mulliken
1	H	0.305
2	O	-0.605
3	O	-0.364
4	C	0.200
5	H	0.176
6	H	0.176
7	H	0.038
8	H	0.037
9	H	0.037

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

using model chemistry: B3LYPultrafine_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
	2.500	0.787	0.000	2.621
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/6-311+G(3df,2pd)

States and conformations

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