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	hartrees
Energy at 0K	-191.901427
Energy at 298.15K	-191.893783
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3719	3658	42.13
2	A	3600	3540	11.35
3	A	3477	3419	263.04
4	A	3051	3000	45.12
5	A	2954	2905	84.75
6	A	2912	2864	83.36
7	A	1686	1658	71.11
8	A	1498	1474	1.81
9	A	1475	1451	1.19
10	A	1462	1438	7.10
11	A	1422	1398	44.68
12	A	1148	1130	0.22
13	A	1103	1085	6.99
14	A	1063	1046	98.13
15	A	826	812	63.52
16	A	368	362	379.41
17	A	236	232	48.26
18	A	204	201	29.04
19	A	166	163	88.37
20	A	69	67	44.32
21	A	46	45	67.08

Atom	x (Å)	y (Å)	z (Å)
H1	-0.187	-0.229	0.415
O2	0.595	-0.631	-0.032
O3	-2.020	0.261	0.038
C4	1.643	0.328	0.011
H5	-2.498	-0.559	0.277
H6	-1.630	0.039	-0.834
H7	2.491	-0.091	-0.556
H8	1.368	1.298	-0.456
H9	1.996	0.536	1.044

	H1	O2	O3	C4	H5	H6	H7	H8	H9
H1		0.9869	1.9338	1.9551	2.3380	1.9265	2.8525	2.3467	2.3971
O2	0.9869		2.7639	1.4207	3.1095	2.4581	2.0399	2.1203	2.1166
O3	1.9338	2.7639		3.6635	0.9785	0.9806	4.5637	3.5771	4.1488
C4	1.9551	1.4207	3.6635		4.2430	3.3925	1.1028	1.1112	1.1109
H5	2.3380	3.1095	0.9785	4.2430		1.5314	5.0799	4.3506	4.6880
H6	1.9265	2.4581	0.9806	3.3925	1.5314		4.1327	3.2734	4.1131
H7	2.8525	2.0399	4.5637	1.1028	5.0799	4.1327		1.7888	1.7878
H8	2.3467	2.1203	3.5771	1.1112	4.3506	3.2734	1.7888		1.7955
H9	2.3971	2.1166	4.1488	1.1109	4.6880	4.1131	1.7878	1.7955

Number	Element	Mulliken
1	H	0.388
2	O	-0.615
3	O	-0.741
4	C	-0.262
5	H	0.397
6	H	0.396
7	H	0.163
8	H	0.135
9	H	0.139

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

using model chemistry: PBEPBEultrafine_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
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	x	y	z	Total
	-1.011	-0.230	-0.360	1.097
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBEultrafine_cp/6-31G*

States and conformations

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