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	hartrees
Energy at 0K	-191.055750
Energy at 298.15K	-191.048284
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3457	3336	0.40
2	A'	3225	3112	524.75
3	A'	3086	2978	101.67
4	A'	2950	2847	91.11
5	A'	1682	1623	44.32
6	A'	1593	1537	1.55
7	A'	1543	1489	2.11
8	A'	1514	1461	67.12
9	A'	1141	1101	22.91
10	A'	1027	991	58.97
11	A'	378	365	326.11
12	A'	267	258	6.08
13	A'	101	98	56.72
14	A"	3589	3463	12.55
15	A"	2968	2864	124.56
16	A"	1567	1512	0.82
17	A"	1164	1123	0.22
18	A"	977	943	146.04
19	A"	277	267	12.71
20	A"	130	126	9.68
21	A"	57	55	76.73

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	0.383	0.000
O2	-0.923	-0.027	0.000
O3	1.442	1.303	0.000
C4	-0.762	-1.462	0.000
H5	1.326	1.894	0.793
H6	1.326	1.894	-0.793
H7	-1.767	-1.897	0.000
H8	-0.234	-1.853	-0.888
H9	-0.234	-1.853	0.888

	H1	O2	O3	C4	H5	H6	H7	H8	H9
H1		1.0094	1.7104	1.9962	2.1611	2.1611	2.8844	2.4169	2.4169
O2	1.0094		2.7126	1.4445	3.0617	3.0617	2.0523	2.1443	2.1443
O3	1.7104	2.7126		3.5359	0.9953	0.9953	4.5316	3.6817	3.6817
C4	1.9962	1.4445	3.5359		4.0314	4.0314	1.0947	1.1045	1.1045
H5	2.1611	3.0617	0.9953	4.0314		1.5850	4.9565	4.3927	4.0597
H6	2.1611	3.0617	0.9953	4.0314	1.5850		4.9565	4.0597	4.3927
H7	2.8844	2.0523	4.5316	1.0947	4.9565	4.9565		1.7718	1.7718
H8	2.4169	2.1443	3.6817	1.1045	4.3927	4.0597	1.7718		1.7759
H9	2.4169	2.1443	3.6817	1.1045	4.0597	4.3927	1.7718	1.7759

Number	Element	Mulliken
1	H	0.329
2	O	-0.612
3	O	-0.599
4	C	-0.309
5	H	0.356
6	H	0.356
7	H	0.185
8	H	0.147
9	H	0.147

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

using model chemistry: B3LYPultrafine_cp/3-21G

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
	2.180	2.398	0.000	3.241
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/3-21G

States and conformations

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