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	hartrees
Energy at 0K	-192.132216
Energy at 298.15K	-192.124292
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3721	3565	9.19
2	A'	3615	3464	388.62
3	A'	3110	2979	56.13
4	A'	2980	2854	82.14
5	A'	1708	1636	81.31
6	A'	1545	1480	1.68
7	A'	1514	1450	8.45
8	A'	1466	1404	56.82
9	A'	1135	1087	10.36
10	A'	1094	1048	102.46
11	A'	336	322	289.19
12	A'	193	185	2.39
13	A'	66	64	55.04
14	A"	3837	3676	46.31
15	A"	3015	2888	101.20
16	A"	1525	1461	0.65
17	A"	1187	1137	0.92
18	A"	743	712	125.50
19	A"	219	210	14.78
20	A"	103	99	48.18
21	A"	37	35	31.18

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	0.273	0.000
O2	-0.921	-0.052	0.000
O3	1.576	1.339	0.000
C4	-0.882	-1.464	0.000
H5	1.371	1.900	0.765
H6	1.371	1.900	-0.765
H7	-1.918	-1.821	0.000
H8	-0.383	-1.880	-0.891
H9	-0.383	-1.880	0.891

	H1	O2	O3	C4	H5	H6	H7	H8	H9
H1		0.9769	1.9026	1.9483	2.2612	2.2612	2.8392	2.3613	2.3613
O2	0.9769		2.8585	1.4124	3.1067	3.1067	2.0300	2.1034	2.1034
O3	1.9026	2.8585		3.7285	0.9702	0.9702	4.7106	3.8723	3.8723
C4	1.9483	1.4124	3.7285		4.1209	4.1209	1.0949	1.1029	1.1029
H5	2.2612	3.1067	0.9702	4.1209		1.5299	5.0246	4.4843	4.1692
H6	2.2612	3.1067	0.9702	4.1209	1.5299		5.0246	4.1692	4.4843
H7	2.8392	2.0300	4.7106	1.0949	5.0246	5.0246		1.7755	1.7755
H8	2.3613	2.1034	3.8723	1.1029	4.4843	4.1692	1.7755		1.7822
H9	2.3613	2.1034	3.8723	1.1029	4.1692	4.4843	1.7755	1.7822

Number	Element	Mulliken
1	H	0.409
2	O	-0.660
3	O	-0.754
4	C	-0.195
5	H	0.409
6	H	0.409
7	H	0.146
8	H	0.118
9	H	0.118

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

using model chemistry: B3LYPultrafine_cp/6-31G*

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
	1.414	1.739	0.000	2.241
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/6-31G*

States and conformations

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