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	hartrees
Energy at 0K	-191.584832
Energy at 298.15K	-191.590133
HF Energy	-191.053196
Nuclear repulsion energy	78.374255

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3806	3571	11.40
2	A'	3772	3539	319.85
3	A'	3188	2991	45.28
4	A'	3060	2871	57.25
5	A'	1746	1639	93.36
6	A'	1577	1480	1.82
7	A'	1541	1446	6.77
8	A'	1501	1408	55.78
9	A'	1151	1080	3.58
10	A'	1129	1059	102.52
11	A'	299	280	274.20
12	A'	183	172	9.52
13	A'	69	65	50.41
14	A"	3918	3677	57.68
15	A"	3114	2922	78.61
16	A"	1561	1465	1.06
17	A"	1210	1136	1.31
18	A"	725	681	160.50
19	A"	215	202	2.53
20	A"	99	92	19.60
21	A"	61	57	64.50

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	0.396	0.000
O2	-0.969	0.368	0.000
O3	1.988	0.562	0.000
C4	-1.367	-0.986	0.000
H5	2.275	1.073	0.769
H6	2.275	1.073	-0.769
H7	-2.459	-1.001	0.000
H8	-1.020	-1.531	-0.890
H9	-1.020	-1.531	0.890

	H1	O2	O3	C4	H5	H6	H7	H8	H9
H1		0.9694	1.9948	1.9435	2.4949	2.4949	2.8281	2.3548	2.3548
O2	0.9694		2.9632	1.4111	3.4074	3.4074	2.0234	2.0976	2.0976
O3	1.9948	2.9632		3.6948	0.9663	0.9663	4.7138	3.7714	3.7714
C4	1.9435	1.4111	3.6948		4.2535	4.2535	1.0925	1.0997	1.0997
H5	2.4949	3.4074	0.9663	4.2535		1.5371	5.2253	4.5155	4.2016
H6	2.4949	3.4074	0.9663	4.2535	1.5371		5.2253	4.2016	4.5155
H7	2.8281	2.0234	4.7138	1.0925	5.2253	5.2253		1.7731	1.7731
H8	2.3548	2.0976	3.7714	1.0997	4.5155	4.2016	1.7731		1.7803
H9	2.3548	2.0976	3.7714	1.0997	4.2016	4.5155	1.7731	1.7803

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	108.024	H1	O3	H5	109.886
H1	O3	H6	109.886	O2	H1	O3	176.854
O2	C4	H7	107.155	O2	C4	H8	112.739
O2	C4	H9	112.739	H5	O3	H6	105.370
H7	C4	H8	107.959	H7	C4	H9	107.959
H8	C4	H9	108.085

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

using model chemistry: MP3=FULL/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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All results from a given calculation for CH3OHH2O (methanol water dimer)

using model chemistry: MP3=FULL/6-31G*

States and conformations

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