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	hartrees
Energy at 0K	-192.076700
Energy at 298.15K
HF Energy	-192.076700
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3820	3623	14.03
2	A'	3716	3525	407.88
3	A'	3137	2976	54.41
4	A'	3006	2851	77.26
5	A'	1716	1628	91.42
6	A'	1559	1478	1.95
7	A'	1522	1443	5.65
8	A'	1480	1404	61.73
9	A'	1149	1090	0.13
10	A'	1130	1072	113.38
11	A'	335	318	299.65
12	A'	202	192	2.34
13	A'	50	47	57.17
14	A"	3940	3737	61.41
15	A"	3051	2894	98.33
16	A"	1535	1456	1.04
17	A"	1204	1142	0.93
18	A"	752	714	137.07
19	A"	223	212	14.96
20	A"	102	97	30.36
21	A"	47i	45i	51.11

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	0.397	0.000
O2	-0.967	0.362	0.000
O3	1.969	0.570	0.000
C4	-1.348	-0.989	0.000
H5	2.251	1.082	0.765
H6	2.251	1.082	-0.765
H7	-2.442	-1.017	0.000
H8	-0.996	-1.534	-0.890
H9	-0.996	-1.534	0.890

	H1	O2	O3	C4	H5	H6	H7	H8	H9
H1		0.9676	1.9771	1.9336	2.4742	2.4742	2.8219	2.3481	2.3481
O2	0.9676		2.9438	1.4039	3.3851	3.3851	2.0195	2.0952	2.0952
O3	1.9771	2.9438		3.6659	0.9621	0.9621	4.6883	3.7435	3.7435
C4	1.9336	1.4039	3.6659		4.2225	4.2225	1.0939	1.1018	1.1018
H5	2.4742	3.3851	0.9621	4.2225		1.5292	5.1977	4.4860	4.1716
H6	2.4742	3.3851	0.9621	4.2225	1.5292		5.1977	4.1716	4.4860
H7	2.8219	2.0195	4.6883	1.0939	5.1977	5.1977		1.7751	1.7751
H8	2.3481	2.0952	3.7435	1.1018	4.4860	4.1716	1.7751		1.7800
H9	2.3481	2.0952	3.7435	1.1018	4.1716	4.4860	1.7751	1.7800

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	107.827	H1	O3	H5	109.775
H1	O3	H6	109.775	O2	H1	O3	177.038
O2	C4	H7	107.243	O2	C4	H8	112.920
O2	C4	H9	112.920	H5	O3	H6	105.265
H7	C4	H8	107.887	H7	C4	H9	107.887
H8	C4	H9	107.764

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

using model chemistry: wB97X-D/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	0.428
2	O	-0.680
3	O	-0.790
4	C	-0.239
5	H	0.424
6	H	0.424
7	H	0.164
8	H	0.135
9	H	0.135

	x	y	z	Total
	1.556	1.699	0.000	2.304
CHELPG
AIM
ESP

	x	y	z
x	3.119	0.388	0.000
y	0.388	3.466	0.000
z	0.000	0.000	3.063

<r²>	96.897
(<r²>)^1/2	9.844

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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