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	hartrees
Energy at 0K	-192.244162
Energy at 298.15K	-192.236062
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3817	3680	11.07
2	A'	3726	3592	421.15
3	A'	3093	2983	38.68
4	A'	2981	2874	75.79
5	A'	1630	1571	77.61
6	A'	1512	1458	3.58
7	A'	1479	1426	3.69
8	A'	1421	1370	39.13
9	A'	1115	1075	11.11
10	A'	1064	1026	103.19
11	A'	254	245	202.80
12	A'	159	153	8.87
13	A'	79	76	37.96
14	A"	3914	3774	84.81
15	A"	3022	2914	64.80
16	A"	1499	1445	2.47
17	A"	1174	1132	0.56
18	A"	675	651	117.02
19	A"	187	181	0.41
20	A"	87	83	6.91
21	A"	61	59	52.41

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	0.353	0.000
O2	-0.962	0.252	0.000
O3	1.915	0.779	0.000
C4	-1.285	-1.126	0.000
H5	2.135	1.319	0.765
H6	2.135	1.319	-0.765
H7	-2.371	-1.205	0.000
H8	-0.905	-1.640	-0.889
H9	-0.905	-1.640	0.889

	H1	O2	O3	C4	H5	H6	H7	H8	H9
H1		0.9669	1.9616	1.9592	2.4651	2.4651	2.8373	2.3622	2.3622
O2	0.9669		2.9243	1.4155	3.3633	3.3633	2.0274	2.0915	2.0915
O3	1.9616	2.9243		3.7244	0.9617	0.9617	4.7232	3.8202	3.8202
C4	1.9592	1.4155	3.7244		4.2732	4.2732	1.0889	1.0952	1.0952
H5	2.4651	3.3633	0.9617	4.2732		1.5302	5.2213	4.5531	4.2439
H6	2.4651	3.3633	0.9617	4.2732	1.5302		5.2213	4.2439	4.5531
H7	2.8373	2.0274	4.7232	1.0889	5.2213	5.2213		1.7694	1.7694
H8	2.3622	2.0915	3.8202	1.0952	4.5531	4.2439	1.7694		1.7773
H9	2.3622	2.0915	3.8202	1.0952	4.2439	4.5531	1.7694	1.7773

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: B3LYP_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
	2.497	0.791	0.000	2.619
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: B3LYP_cp/6-311+G(3df,2pd)

States and conformations

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