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	hartrees
Energy at 0K	-192.028895
Energy at 298.15K
HF Energy	-192.028895
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3640	3568	6.30
2	A'	3506	3437	402.47
3	A'	3051	2991	64.25
4	A'	2907	2850	98.43
5	A'	1693	1660	74.85
6	A'	1517	1487	1.42
7	A'	1483	1454	9.93
8	A'	1446	1417	51.55
9	A'	1115	1093	9.96
10	A'	1059	1038	101.53
11	A'	351	344	300.23
12	A'	187	183	0.22
13	A'	54	53	53.00
14	A"	3765	3691	38.16
15	A"	2942	2884	117.45
16	A"	1493	1464	0.41
17	A"	1163	1140	0.59
18	A"	742	728	111.97
19	A"	226	221	26.37
20	A"	100	98	44.40
21	A"	58i	57i	28.76

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	0.262	0.000
O2	-0.917	-0.090	0.000
O3	1.528	1.413	0.000
C4	-0.820	-1.504	0.000
H5	1.240	1.943	0.764
H6	1.240	1.943	-0.764
H7	-1.845	-1.902	0.000
H8	-0.301	-1.903	-0.895
H9	-0.301	-1.903	0.895

	H1	O2	O3	C4	H5	H6	H7	H8	H9
H1		0.9819	1.9127	1.9469	2.2246	2.2246	2.8434	2.3619	2.3619
O2	0.9819		2.8692	1.4179	3.0607	3.0607	2.0362	2.1140	2.1140
O3	1.9127	2.8692		3.7441	0.9738	0.9738	4.7287	3.8912	3.8912
C4	1.9469	1.4179	3.7441		4.0878	4.0878	1.0994	1.1087	1.1087
H5	2.2246	3.0607	0.9738	4.0878		1.5289	4.9885	4.4635	4.1456
H6	2.2246	3.0607	0.9738	4.0878	1.5289		4.9885	4.1456	4.4635
H7	2.8434	2.0362	4.7287	1.0994	4.9885	4.9885		1.7840	1.7840
H8	2.3619	2.1140	3.8912	1.1087	4.4635	4.1456	1.7840		1.7903
H9	2.3619	2.1140	3.8912	1.1087	4.1456	4.4635	1.7840	1.7903

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	107.513	H1	O3	H5	109.691
H1	O3	H6	109.691	O2	H1	O3	177.683
O2	C4	H7	107.177	O2	C4	H8	113.362
O2	C4	H9	113.362	H5	O3	H6	104.665
H7	C4	H8	107.661	H7	C4	H9	107.661
H8	C4	H9	107.344

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

using model chemistry: B97D3/6-31G*

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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Number	Element	Mulliken
1	H	0.400
2	O	-0.646
3	O	-0.738
4	C	-0.215
5	H	0.403
6	H	0.403
7	H	0.150
8	H	0.121
9	H	0.121

	x	y	z	Total
	1.140	1.720	0.000	2.063
CHELPG
AIM
ESP

	x	y	z
x	3.232	0.395	0.000
y	0.395	3.789	0.000
z	0.000	0.000	3.154

<r²>	98.069
(<r²>)^1/2	9.903

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

using model chemistry: B97D3/6-31G*

States and conformations

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