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	hartrees
Energy at 0K	-192.153566
Energy at 298.15K	-192.159263
HF Energy	-192.153566
Nuclear repulsion energy	81.460185

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3962	3790	51.02
2	A	3917	3746	43.29
3	A	3778	3614	231.37
4	A	3144	3007	27.91
5	A	3101	2967	42.12
6	A	3030	2898	46.71
7	A	1675	1602	47.59
8	A	1515	1449	6.64
9	A	1504	1438	6.93
10	A	1497	1432	2.95
11	A	1381	1321	29.36
12	A	1186	1135	0.20
13	A	1100	1052	2.96
14	A	1074	1027	122.08
15	A	655	626	179.11
16	A	475	455	37.80
17	A	271	259	200.51
18	A	213	204	3.32
19	A	136	130	99.17
20	A	101	97	21.61
21	A	66	63	47.72

Atom	x (Å)	y (Å)	z (Å)
H1	-1.107	0.333	0.164
O2	-1.920	-0.106	-0.119
O3	0.771	0.749	0.141
H4	-2.301	-0.430	0.696
H5	0.744	1.164	-0.723
C6	1.274	-0.575	-0.028
H7	2.252	-0.572	-0.519
H8	1.387	-0.996	0.970
H9	0.572	-1.193	-0.596

	H1	O2	O3	H4	H5	C6	H7	H8	H9
H1		0.9665	1.9237	1.5140	2.2144	2.5549	3.5451	2.9384	2.3923
O2	0.9665		2.8357	0.9566	3.0125	3.2290	4.2169	3.5935	2.7597
O3	1.9237	2.8357		3.3375	0.9588	1.4260	2.0913	2.0276	2.0868
H4	1.5140	0.9566	3.3375		3.7189	3.6507	4.7150	3.7416	3.2412
H5	2.2144	3.0125	0.9588	3.7189		1.9454	2.3082	2.8185	2.3666
C6	2.5549	3.2290	1.4260	3.6507	1.9454		1.0945	1.0897	1.0942
H7	3.5451	4.2169	2.0913	4.7150	2.3082	1.0945		1.7735	1.7934
H8	2.9384	3.5935	2.0276	3.7416	2.8185	1.0897	1.7735		1.7764
H9	2.3923	2.7597	2.0868	3.2412	2.3666	1.0942	1.7934	1.7764

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	103.864	H1	O3	H5	94.409
H1	O3	C6	98.316	O2	H1	O3	156.356
O3	C6	H7	111.465	O3	C6	H8	106.647
O3	C6	H9	111.114	H5	O3	C6	107.713
H7	C6	H8	108.579	H7	C6	H9	110.051
H8	C6	H9	108.862

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

using model chemistry: wB97X-D/6-311G**

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	0.249
2	O	-0.507
3	O	-0.435
4	H	0.237
5	H	0.265
6	C	-0.165
7	H	0.111
8	H	0.121
9	H	0.124

	x	y	z	Total
	2.150	-0.525	0.241	2.227
CHELPG
AIM
ESP

	x	y	z
x	3.796	0.029	-0.198
y	0.029	3.349	-0.238
z	-0.198	-0.238	3.248

<r²>	83.286
(<r²>)^1/2	9.126

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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