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	hartrees
Energy at 0K	-192.175895
Energy at 298.15K	-192.167915
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3810	3673	10.15
2	A'	3713	3580	422.56
3	A'	3113	3002	44.06
4	A'	2988	2881	86.22
5	A'	1618	1560	93.35
6	A'	1513	1459	3.52
7	A'	1484	1431	9.53
8	A'	1410	1359	40.36
9	A'	1112	1073	16.74
10	A'	1071	1032	111.53
11	A'	275	265	249.93
12	A'	174	168	11.51
13	A'	80	78	34.27
14	A"	3926	3785	86.10
15	A"	3034	2925	77.96
16	A"	1500	1446	1.78
17	A"	1175	1133	0.28
18	A"	713	687	169.73
19	A"	213	205	1.33
20	A"	92	89	13.50
21	A"	67	64	49.64

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	0.382	0.000
O2	-0.966	0.270	0.000
O3	1.891	0.761	0.000
C4	-1.274	-1.115	0.000
H5	2.187	1.260	0.772
H6	2.187	1.260	-0.772
H7	-2.363	-1.204	0.000
H8	-0.886	-1.628	-0.893
H9	-0.886	-1.628	0.893

	H1	O2	O3	C4	H5	H6	H7	H8	H9
H1		0.9720	1.9285	1.9656	2.4800	2.4800	2.8465	2.3714	2.3714
O2	0.9720		2.8983	1.4191	3.3934	3.3934	2.0318	2.0993	2.0993
O3	1.9285	2.8983		3.6788	0.9657	0.9657	4.6863	3.7706	3.7706
C4	1.9656	1.4191	3.6788		4.2678	4.2678	1.0934	1.1001	1.1001
H5	2.4800	3.3934	0.9657	4.2678		1.5437	5.2323	4.5342	4.2193
H6	2.4800	3.3934	0.9657	4.2678	1.5437		5.2323	4.2193	4.5342
H7	2.8465	2.0318	4.6863	1.0934	5.2323	5.2323		1.7772	1.7772
H8	2.3714	2.0993	3.7706	1.1001	4.5342	4.2193	1.7772		1.7853
H9	2.3714	2.0993	3.7706	1.1001	4.2193	4.5342	1.7772	1.7853

Number	Element	Mulliken
1	H	0.414
2	O	-0.573
3	O	-0.759
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: B3LYP_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
	2.958	0.686	0.000	3.036
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/6-31+G**

States and conformations

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