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	hartrees
Energy at 0K	-191.159399
Energy at 298.15K	-191.150989
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4119	3749	22.45
2	A'	4107	3739	297.54
3	A'	3232	2942	55.03
4	A'	3132	2852	76.63
5	A'	1750	1593	98.44
6	A'	1630	1484	4.19
7	A'	1607	1463	6.60
8	A'	1516	1380	42.25
9	A'	1188	1082	9.41
10	A'	1180	1074	125.24
11	A'	196	179	220.01
12	A'	128	117	16.31
13	A'	63	57	35.13
14	A"	4216	3838	110.84
15	A"	3171	2887	82.62
16	A"	1619	1474	2.44
17	A"	1279	1165	2.67
18	A"	605	551	144.59
19	A"	179	163	7.52
20	A"	86	78	14.40
21	A"	60	55	28.79

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	0.411	0.000
O2	-0.938	0.501	0.000
O3	2.100	0.274	0.000
C4	-1.540	-0.758	0.000
H5	2.553	0.609	0.755
H6	2.553	0.609	-0.755
H7	-2.611	-0.611	0.000
H8	-1.275	-1.335	-0.882
H9	-1.275	-1.335	0.882

	H1	O2	O3	C4	H5	H6	H7	H8	H9
H1		0.9426	2.1047	1.9335	2.6691	2.6691	2.8041	2.3350	2.3350
O2	0.9426		3.0470	1.3950	3.5732	3.5732	2.0085	2.0641	2.0641
O3	2.1047	3.0470		3.7835	0.9415	0.9415	4.7937	3.8414	3.8414
C4	1.9335	1.3950	3.7835		4.3801	4.3801	1.0811	1.0866	1.0866
H5	2.6691	3.5732	0.9415	4.3801		1.5096	5.3592	4.5940	4.2945
H6	2.6691	3.5732	0.9415	4.3801	1.5096		5.3592	4.2945	4.5940
H7	2.8041	2.0085	4.7937	1.0811	5.3592	5.3592		1.7569	1.7569
H8	2.3350	2.0641	3.8414	1.0866	4.5940	4.2945	1.7569		1.7634
H9	2.3350	2.0641	3.8414	1.0866	4.2945	4.5940	1.7569	1.7634

Number	Element	Mulliken
1	H	0.303
2	O	-0.553
3	O	-0.415
4	C	-0.694
5	H	0.200
6	H	0.200
7	H	0.335
8	H	0.312
9	H	0.312

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

using model chemistry: HF_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
	2.958	-0.248	0.000	2.969
CHELPG
AIM
ESP

<r²>	103.795
(<r²>)^1/2	10.188

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

using model chemistry: HF_cp/aug-cc-pVTZ

States and conformations

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