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	hartrees
Energy at 0K	-192.248533
Energy at 298.15K	-192.240341
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3791	3668	7.83
2	A'	3696	3576	419.83
3	A'	3092	2992	38.70
4	A'	2981	2884	77.41
5	A'	1629	1576	76.15
6	A'	1510	1461	3.54
7	A'	1476	1428	3.96
8	A'	1417	1371	35.74
9	A'	1112	1076	9.69
10	A'	1059	1025	103.62
11	A'	239	232	192.30
12	A'	155	150	11.03
13	A'	76	73	37.93
14	A"	3890	3763	83.12
15	A"	3021	2923	64.75
16	A"	1497	1448	2.40
17	A"	1172	1134	0.54
18	A"	661	639	103.79
19	A"	181	175	0.57
20	A"	83	80	9.14
21	A"	44	43	47.00

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	0.358	0.000
O2	-0.963	0.261	0.000
O3	1.918	0.766	0.000
C4	-1.291	-1.118	0.000
H5	2.155	1.298	0.766
H6	2.155	1.298	-0.766
H7	-2.378	-1.193	0.000
H8	-0.912	-1.633	-0.889
H9	-0.912	-1.633	0.889

	H1	O2	O3	C4	H5	H6	H7	H8	H9
H1		0.9676	1.9608	1.9610	2.4725	2.4725	2.8390	2.3636	2.3636
O2	0.9676		2.9245	1.4177	3.3735	3.3735	2.0291	2.0932	2.0932
O3	1.9608	2.9245		3.7212	0.9625	0.9625	4.7213	3.8149	3.8149
C4	1.9610	1.4177	3.7212		4.2778	4.2778	1.0892	1.0954	1.0954
H5	2.4725	3.3735	0.9625	4.2778		1.5321	5.2285	4.5538	4.2442
H6	2.4725	3.3735	0.9625	4.2778	1.5321		5.2285	4.2442	4.5538
H7	2.8390	2.0291	4.7213	1.0892	5.2285	5.2285		1.7701	1.7701
H8	2.3636	2.0932	3.8149	1.0954	4.5538	4.2442	1.7701		1.7780
H9	2.3636	2.0932	3.8149	1.0954	4.2442	4.5538	1.7701	1.7780

Number	Element	Mulliken
1	H	0.264
2	O	-0.491
3	O	-0.348
4	C	-0.503
5	H	0.175
6	H	0.175
7	H	0.257
8	H	0.236
9	H	0.236

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

using model chemistry: B3LYP_cp/aug-cc-pVTZ

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
	2.531	0.751	0.000	2.640
CHELPG
AIM
ESP

<r²>	100.307
(<r²>)^1/2	10.015

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

using model chemistry: B3LYP_cp/aug-cc-pVTZ

States and conformations

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