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	hartrees
Energy at 0K	-192.017873
Energy at 298.15K	-192.009873
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3790	3748	71.66
2	A	3690	3648	6.22
3	A	3535	3495	480.32
4	A	3026	2993	37.72
5	A	2947	2914	65.65
6	A	2905	2873	85.48
7	A	1593	1576	67.75
8	A	1458	1441	2.85
9	A	1441	1425	2.20
10	A	1419	1403	3.54
11	A	1383	1368	34.32
12	A	1129	1117	0.16
13	A	1080	1068	2.98
14	A	1034	1023	104.81
15	A	682	674	87.21
16	A	269	266	191.02
17	A	201	198	0.27
18	A	164	162	5.25
19	A	88	87	2.62
20	A	78	77	31.25
21	A	71	70	56.06

Atom	x (Å)	y (Å)	z (Å)
H1	-0.188	0.300	0.000
O2	0.712	0.686	-0.000
O3	-2.035	-0.235	0.000
C4	1.653	-0.381	0.000
H5	-2.463	0.177	-0.768
H6	-2.463	0.177	0.768
H7	2.655	0.067	-0.000
H8	1.564	-1.022	0.896
H9	1.564	-1.022	-0.896

	H1	O2	O3	C4	H5	H6	H7	H8	H9
H1		0.9791	1.9228	1.9635	2.4044	2.4044	2.8533	2.3712	2.3712
O2	0.9791		2.8970	1.4229	3.3061	3.3061	2.0398	2.1085	2.1085
O3	1.9228	2.8970		3.6912	0.9711	0.9711	4.7004	3.7920	3.7919
C4	1.9635	1.4229	3.6912		4.2245	4.2246	1.0981	1.1050	1.1050
H5	2.4044	3.3061	0.9711	4.2245		1.5366	5.1773	4.5198	4.2041
H6	2.4044	3.3061	0.9711	4.2246	1.5366		5.1773	4.2042	4.5198
H7	2.8533	2.0398	4.7004	1.0981	5.1773	5.1773		1.7832	1.7832
H8	2.3712	2.1085	3.7920	1.1050	4.5198	4.2042	1.7832		1.7920
H9	2.3712	2.1085	3.7919	1.1050	4.2041	4.5198	1.7832	1.7920

Number	Element	Mulliken
1	H	0.248
2	O	-0.445
3	O	-0.325
4	C	-0.469
5	H	0.169
6	H	0.169
7	H	0.241
8	H	0.206
9	H	0.206

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

using model chemistry: PBEPBEultrafine_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
	-2.535	-0.354	0.000	2.560
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: PBEPBEultrafine_cp/aug-cc-pVTZ

States and conformations

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