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	hartrees
Energy at 0K	-191.660322
Energy at 298.15K	-191.665607
Counterpoise corrected energy	-191.660322
CP Energy at 298.15K	-191.665607
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	78.813308

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3863	3695	11.84
2	A'	3826	3661	360.19
3	A'	3139	3003	53.47
4	A'	3014	2883	66.39
5	A'	1693	1619	59.23
6	A'	1528	1462	2.72
7	A'	1499	1435	18.96
8	A'	1484	1419	34.29
9	A'	1138	1089	6.93
10	A'	1125	1077	87.77
11	A'	264	252	210.67
12	A'	190	182	13.98
13	A'	63	60	37.81
14	A"	3961	3790	51.42
15	A"	3066	2934	91.81
16	A"	1501	1436	0.68
17	A"	1189	1137	2.51
18	A"	728	696	119.19
19	A"	222	212	1.15
20	A"	100	96	10.81
21	A"	62	60	57.49

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	0.409	0.000
O2	-0.967	0.358	0.000
O3	1.917	0.593	0.000
C4	-1.288	-1.016	0.000
H5	2.164	1.142	0.755
H6	2.164	1.142	-0.755
H7	-2.389	-1.106	0.000
H8	-0.907	-1.549	-0.897
H9	-0.907	-1.549	0.897

	H1	O2	O3	C4	H5	H6	H7	H8	H9
H1		0.9681	1.9260	1.9209	2.4066	2.4066	2.8287	2.3364	2.3364
O2	0.9681		2.8935	1.4106	3.3150	3.3150	2.0407	2.1075	2.1075
O3	1.9260	2.8935		3.5867	0.9654	0.9654	4.6291	3.6562	3.6562
C4	1.9209	1.4106	3.5867		4.1408	4.1408	1.1041	1.1107	1.1107
H5	2.4066	3.3150	0.9654	4.1408		1.5102	5.1336	4.4045	4.0854
H6	2.4066	3.3150	0.9654	4.1408	1.5102		5.1336	4.0854	4.4045
H7	2.8287	2.0407	4.6291	1.1041	5.1336	5.1336		1.7876	1.7876
H8	2.3364	2.1075	3.6562	1.1107	4.4045	4.0854	1.7876		1.7939
H9	2.3364	2.1075	3.6562	1.1107	4.0854	4.4045	1.7876	1.7939

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	106.221	H1	O3	H5	108.021
H1	O3	H6	108.021	O2	H1	O3	177.551
O2	C4	H7	107.866	O2	C4	H8	112.871
O2	C4	H9	112.871	H5	O3	H6	102.922
H7	C4	H8	107.637	H7	C4	H9	107.637
H8	C4	H9	107.717

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

using model chemistry: CCD/cc-pVDZ

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: CCD/cc-pVDZ

States and conformations

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