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	hartrees
Energy at 0K	-192.176652
Energy at 298.15K	-192.182300
HF Energy	-192.176652
Nuclear repulsion energy	80.775596

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3954	3780	68.14
2	A	3905	3733	44.96
3	A	3748	3583	293.64
4	A	3148	3009	22.69
5	A	3101	2964	36.44
6	A	3034	2901	44.86
7	A	1672	1599	45.26
8	A	1529	1461	5.48
9	A	1515	1448	5.39
10	A	1494	1429	2.53
11	A	1383	1322	28.91
12	A	1200	1147	0.22
13	A	1102	1053	1.66
14	A	1068	1021	124.61
15	A	615	588	113.98
16	A	471	450	19.08
17	A	260	248	198.86
18	A	195	187	4.08
19	A	127	121	46.96
20	A	103	98	48.25
21	A	79	75	63.56

Atom	x (Å)	y (Å)	z (Å)
H1	-1.117	0.326	0.160
O2	-1.933	-0.112	-0.119
O3	0.768	0.746	0.140
H4	-2.334	-0.411	0.696
H5	0.742	1.166	-0.721
C6	1.291	-0.570	-0.027
H7	2.268	-0.548	-0.512
H8	1.407	-0.992	0.969
H9	0.605	-1.197	-0.600

	H1	O2	O3	H4	H5	C6	H7	H8	H9
H1		0.9671	1.9317	1.5205	2.2217	2.5758	3.5605	2.9597	2.4215
O2	0.9671		2.8458	0.9566	3.0242	3.2569	4.2417	3.6205	2.8015
O3	1.9317	2.8458		3.3576	0.9585	1.4254	2.0856	2.0282	2.0853
H4	1.5205	0.9566	3.3576		3.7355	3.6998	4.7605	3.7957	3.3074
H5	2.2217	3.0242	0.9585	3.7355		1.9479	2.3046	2.8199	2.3693
C6	2.5758	3.2569	1.4254	3.6998	1.9479		1.0916	1.0875	1.0914
H7	3.5605	4.2417	2.0856	4.7605	2.3046	1.0916		1.7695	1.7871
H8	2.9597	3.6205	2.0282	3.7957	2.8199	1.0875	1.7695		1.7731
H9	2.4215	2.8015	2.0853	3.3074	2.3693	1.0914	1.7871	1.7731

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	104.439	H1	O3	H5	94.425
H1	O3	C6	99.108	O2	H1	O3	156.713
O3	C6	H7	111.224	O3	C6	H8	106.864
O3	C6	H9	111.210	H5	O3	C6	107.994
H7	C6	H8	108.598	H7	C6	H9	109.905
H8	C6	H9	108.933

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

using model chemistry: wB97X-D/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	0.232
2	O	-0.466
3	O	-0.338
4	H	0.202
5	H	0.201
6	C	-0.053
7	H	0.069
8	H	0.084
9	H	0.069

	x	y	z	Total
	1.951	-0.298	0.274	1.992
CHELPG
AIM
ESP

	x	y	z
x	4.324	-0.022	-0.152
y	-0.022	3.724	-0.157
z	-0.152	-0.157	3.672

<r²>	86.842
(<r²>)^1/2	9.319

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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