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	hartrees
Energy at 0K	-190.325776
Energy at 298.15K	-190.331229
Nuclear repulsion energy	39.302601

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3634	3469	51.58
2	A	3545	3384	3.73
3	A	3469	3311	150.11
4	A	3186	3041	22.30
5	A	3117	2975	60.35
6	A	3064	2925	33.97
7	A	1764	1683	66.75
8	A	1621	1547	3.11
9	A	1605	1532	2.89
10	A	1554	1483	5.50
11	A	1420	1355	24.06
12	A	1183	1129	0.32
13	A	1105	1054	29.95
14	A	998	952	80.08
15	A	636	607	195.15
16	A	402	384	153.80
17	A	335	319	110.06
18	A	181	172	4.52
19	A	93	89	109.04
20	A	64	61	20.85
21	A	42	40	21.18

Atom	x (Å)	y (Å)	z (Å)
H1	1.242	0.066	0.046
O2	2.193	-0.215	0.102
O3	-0.616	0.616	-0.062
H4	2.621	0.157	-0.708
H5	-0.981	1.413	0.400
C6	-1.641	-0.442	-0.006
H7	-2.559	-0.160	-0.535
H8	-1.199	-1.305	-0.506
H9	-1.893	-0.724	1.023

	H1	O2	O3	H4	H5	C6	H7	H8	H9
H1		0.9937	1.9405	1.5741	2.6226	2.9278	3.8521	2.8535	3.3774
O2	0.9937		2.9342	0.9879	3.5797	3.8425	4.7954	3.6143	4.2198
O3	1.9405	2.9342		3.3323	0.9903	1.4745	2.1456	2.0561	2.1456
H4	1.5741	0.9879	3.3323		3.9718	4.3604	5.1927	4.0947	4.9139
H5	2.6226	3.5797	0.9903	3.9718		2.0104	2.4164	2.8729	2.4052
C6	2.9278	3.8425	1.4745	4.3604	2.0104		1.0967	1.0905	1.0966
H7	3.8521	4.7954	2.1456	5.1927	2.4164	1.0967		1.7785	1.7859
H8	2.8535	3.6143	2.0561	4.0947	2.8729	1.0905	1.7785		1.7769
H9	3.3774	4.2198	2.1456	4.9139	2.4052	1.0966	1.7859	1.7769

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.184	H1	O3	H5	123.690
H1	O3	C6	117.392	O2	H1	O3	179.999
O3	C6	H7	112.284	O3	C6	H8	105.594
O3	C6	H9	112.300	H5	O3	C6	107.678
H7	C6	H8	108.807	H7	C6	H9	109.030
H8	C6	H9	108.673

All results from a given calculation for H₂OCH₃OH (water methanol 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	-0.651
4	H	0.000
5	H	0.362
6	C	-0.301
7	H	0.179
8	H	0.220
9	H	0.190

	x	y	z	Total
	-3.945	1.356	-0.753	4.239
CHELPG
AIM
ESP

	x	y	z
x	2.004	0.121	-0.071
y	0.121	2.416	0.202
z	-0.071	0.202	1.846

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for H2OCH3OH (water methanol dimer)

using model chemistry: MP2_cp_opt/3-21G

States and conformations

All results from a given calculation for H₂OCH₃OH (water methanol dimer)