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	hartrees
Energy at 0K	-190.327134
Energy at 298.15K	-190.332507
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3539	3378	2.72
2	A'	3432	3276	306.74
3	A'	3154	3010	58.15
4	A'	3024	2886	57.73
5	A'	1734	1655	54.32
6	A'	1628	1554	2.27
7	A'	1563	1492	5.29
8	A'	1498	1430	65.14
9	A'	1141	1089	36.95
10	A'	1016	970	55.23
11	A'	236	225	276.76
12	A'	198	189	38.62
13	A'	97	93	37.70
14	A"	3695	3526	6.33
15	A"	3056	2917	102.33
16	A"	1608	1534	0.44
17	A"	1187	1133	0.50
18	A"	793	757	237.40
19	A"	228	218	19.53
20	A"	125	119	9.86
21	A"	56	53	24.75

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	0.470	0.000
O2	-0.992	0.359	0.000
O3	1.866	0.681	0.000
C4	-1.267	-1.075	0.000
H5	2.357	1.014	0.789
H6	2.357	1.014	-0.789
H7	-2.354	-1.182	0.000
H8	-0.875	-1.594	-0.888
H9	-0.875	-1.594	0.888

	H1	O2	O3	C4	H5	H6	H7	H8	H9
H1		0.9979	1.8777	1.9979	2.5444	2.5444	2.8757	2.4110	2.4110
O2	0.9979		2.8756	1.4600	3.5023	3.5023	2.0566	2.1484	2.1484
O3	1.8777	2.8756		3.5913	0.9873	0.9873	4.6127	3.6708	3.6708
C4	1.9979	1.4600	3.5913		4.2566	4.2566	1.0924	1.1006	1.1006
H5	2.5444	3.5023	0.9873	4.2566		1.5781	5.2572	4.4786	4.1540
H6	2.5444	3.5023	0.9873	4.2566	1.5781		5.2572	4.1540	4.4786
H7	2.8757	2.0566	4.6127	1.0924	5.2572	5.2572		1.7738	1.7738
H8	2.4110	2.1484	3.6708	1.1006	4.4786	4.1540	1.7738		1.7759
H9	2.4110	2.1484	3.6708	1.1006	4.1540	4.4786	1.7738	1.7759

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	107.250	H1	O3	H5	122.165
H1	O3	H6	122.165	O2	H1	O3	179.929
O2	C4	H7	106.472	O2	C4	H8	113.321
O2	C4	H9	113.321	H5	O3	H6	106.111
H7	C4	H8	107.962	H7	C4	H9	107.962
H8	C4	H9	107.563

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

using model chemistry: MP2_cp_opt/3-21G

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	0.000
2	O	0.000
3	O	-0.723
4	C	0.000
5	H	0.362
6	H	0.362
7	H	0.000
8	H	0.000
9	H	0.000

	x	y	z	Total
	4.328	0.090	0.000	4.329
CHELPG
AIM
ESP

	x	y	z
x	0.121	0.025	0.000
y	0.025	0.591	0.000
z	0.000	0.000	0.996

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: MP2_cp_opt/3-21G

States and conformations

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