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	hartrees
Energy at 0K	-192.093835
Energy at 298.15K	-192.099006
HF Energy	-191.870868
Nuclear repulsion energy	78.874993

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3820	3665	7.23
2	A'	3732	3581	415.70
3	A'	3121	2994	45.54
4	A'	3006	2884	73.93
5	A'	1647	1580	70.06
6	A'	1529	1467	2.54
7	A'	1494	1433	5.13
8	A'	1446	1388	35.53
9	A'	1127	1081	8.91
10	A'	1080	1036	97.25
11	A'	259	248	210.88
12	A'	177	170	9.85
13	A'	70	67	36.73
14	A"	3925	3766	72.76
15	A"	3050	2927	75.65
16	A"	1511	1450	1.25
17	A"	1185	1136	0.94
18	A"	693	665	106.36
19	A"	186	179	1.10
20	A"	81	78	37.87
21	A"	65	62	25.68

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	0.433	0.000
O2	-0.963	0.408	0.000
O3	1.989	0.489	0.000
C4	-1.378	-0.940	0.000
H5	2.303	0.979	0.763
H6	2.303	0.979	-0.763
H7	-2.466	-0.948	0.000
H8	-1.041	-1.488	-0.885
H9	-1.041	-1.488	0.885

	H1	O2	O3	C4	H5	H6	H7	H8	H9
H1		0.9629	1.9899	1.9451	2.4868	2.4868	2.8266	2.3577	2.3577
O2	0.9629		2.9528	1.4101	3.4019	3.4019	2.0248	2.0941	2.0941
O3	1.9899	2.9528		3.6578	0.9593	0.9593	4.6812	3.7249	3.7249
C4	1.9451	1.4101	3.6578		4.2207	4.2207	1.0879	1.0946	1.0946
H5	2.4868	3.4019	0.9593	4.2207		1.5255	5.2001	4.4705	4.1576
H6	2.4868	3.4019	0.9593	4.2207	1.5255		5.2001	4.1576	4.4705
H7	2.8266	2.0248	4.6812	1.0879	5.2001	5.2001		1.7623	1.7623
H8	2.3577	2.0941	3.7249	1.0946	4.4705	4.1576	1.7623		1.7702
H9	2.3577	2.0941	3.7249	1.0946	4.1576	4.4705	1.7623	1.7702

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	108.633	H1	O3	H5	109.977
H1	O3	H6	109.977	O2	H1	O3	179.877
O2	C4	H7	107.605	O2	C4	H8	112.847
O2	C4	H9	112.847	H5	O3	H6	105.322
H7	C4	H8	107.697	H7	C4	H9	107.697
H8	C4	H9	107.912

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

using model chemistry: B2PLYP/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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Number	Element	Mulliken
1	H	0.225
2	O	-0.419
3	O	-0.438
4	C	-0.037
5	H	0.243
6	H	0.243
7	H	0.088
8	H	0.048
9	H	0.048

	x	y	z
x	4.220	0.486	0.000
y	0.486	3.992	0.000
z	0.000	0.000	3.689

<r²>	96.802
(<r²>)^1/2	9.839

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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