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	hartrees
Energy at 0K	-192.184047
Energy at 298.15K	-192.189733
HF Energy	-192.184047
Nuclear repulsion energy	79.946981

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3952	3781	84.06
2	A	3909	3740	46.72
3	A	3723	3561	408.32
4	A	3155	3018	16.31
5	A	3100	2965	37.41
6	A	3037	2905	50.56
7	A	1658	1586	46.28
8	A	1526	1460	7.15
9	A	1517	1451	4.81
10	A	1505	1439	2.97
11	A	1380	1320	27.19
12	A	1201	1149	0.30
13	A	1100	1052	2.88
14	A	1072	1025	130.46
15	A	646	618	78.22
16	A	384	367	42.45
17	A	304	290	147.95
18	A	200	192	3.11
19	A	145	138	22.81
20	A	121	115	110.61
21	A	66	63	9.54

Atom	x (Å)	y (Å)	z (Å)
H1	1.159	0.205	-0.017
O2	2.028	-0.201	0.104
O3	-0.674	0.686	-0.100
H4	2.550	0.092	-0.642
H5	-0.924	1.285	0.602
C6	-1.449	-0.500	-0.000
H7	-2.510	-0.298	-0.164
H8	-1.096	-1.173	-0.777
H9	-1.315	-0.988	0.967

	H1	O2	O3	H4	H5	C6	H7	H8	H9
H1		0.9673	1.8969	1.5295	2.4271	2.7018	3.7063	2.7498	2.9181
O2	0.9673		2.8517	0.9564	3.3432	3.4922	4.5476	3.3889	3.5421
O3	1.8969	2.8517		3.3233	0.9568	1.4199	2.0840	2.0226	2.0864
H4	1.5295	0.9564	3.3233		3.8790	4.0940	5.0981	3.8621	4.3245
H5	2.4271	3.3432	0.9568	3.8790		1.9557	2.3682	2.8240	2.3358
C6	2.7018	3.4922	1.4199	4.0940	1.9557		1.0921	1.0871	1.0920
H7	3.7063	4.5476	2.0840	5.0981	2.3682	1.0921		1.7723	1.7841
H8	2.7498	3.3889	2.0226	3.8621	2.8240	1.0871	1.7723		1.7678
H9	2.9181	3.5421	2.0864	4.3245	2.3358	1.0920	1.7841	1.7678

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.328	H1	O3	H5	112.303
H1	O3	C6	108.235	O2	H1	O3	168.689
O3	C6	H7	111.444	O3	C6	H8	106.813
O3	C6	H9	111.654	H5	O3	C6	109.190
H7	C6	H8	108.833	H7	C6	H9	109.543
H8	C6	H9	108.438

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

using model chemistry: wB97X-D/aug-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	0.313
2	O	-0.482
3	O	-0.383
4	H	0.153
5	H	0.111
6	C	-0.559
7	H	0.266
8	H	0.298
9	H	0.284

	x	y	z	Total
	-2.432	0.839	-0.196	2.581
CHELPG
AIM
ESP

	x	y	z
x	5.014	0.151	-0.069
y	0.151	4.516	0.060
z	-0.069	0.060	4.228

<r²>	91.555
(<r²>)^1/2	9.568

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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