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	hartrees
Energy at 0K	-192.231172
Energy at 298.15K	-192.236585
HF Energy	-192.231172
Nuclear repulsion energy	79.789238

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3836	3715	52.16
2	A	3800	3680	31.77
3	A	3622	3507	334.33
4	A	3126	3027	18.77
5	A	3064	2967	48.75
6	A	3006	2911	54.93
7	A	1676	1623	47.55
8	A	1519	1471	3.93
9	A	1507	1460	2.90
10	A	1481	1434	3.87
11	A	1369	1325	23.47
12	A	1171	1134	0.36
13	A	1072	1038	9.77
14	A	1029	997	122.81
15	A	642	621	107.67
16	A	364	352	70.14
17	A	281	272	102.98
18	A	188	182	6.11
19	A	133	128	105.14
20	A	64	62	13.34
21	A	32	31	7.42

Atom	x (Å)	y (Å)	z (Å)
H1	1.214	0.197	0.026
O2	2.101	-0.184	0.110
O3	-0.712	0.688	-0.102
H4	2.538	0.026	-0.720
H5	-1.002	1.308	0.574
C6	-1.477	-0.509	0.003
H7	-2.539	-0.331	-0.197
H8	-1.091	-1.192	-0.752
H9	-1.371	-0.985	0.984

	H1	O2	O3	H4	H5	C6	H7	H8	H9
H1		0.9684	1.9915	1.5289	2.5387	2.7829	3.7972	2.8019	3.0002
O2	0.9684		2.9518	0.9613	3.4736	3.5942	4.6524	3.4564	3.6689
O3	1.9915	2.9518		3.3733	0.9618	1.4249	2.0947	2.0252	2.1003
H4	1.5289	0.9613	3.3733		3.9807	4.1146	5.1165	3.8280	4.3827
H5	2.5387	3.4736	0.9618	3.9807		1.9637	2.3760	2.8317	2.3587
C6	2.7829	3.5942	1.4249	4.1146	1.9637		1.0953	1.0889	1.0951
H7	3.7972	4.6524	2.0947	5.1165	2.3760	1.0953		1.7741	1.7848
H8	2.8019	3.4564	2.0252	3.8280	2.8317	1.0889	1.7741		1.7709
H9	3.0002	3.6689	2.1003	4.3827	2.3587	1.0951	1.7848	1.7709

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	104.799	H1	O3	H5	113.931
H1	O3	C6	107.936	O2	H1	O3	170.954
O3	C6	H7	111.763	O3	C6	H8	106.578
O3	C6	H9	112.243	H5	O3	C6	109.178
H7	C6	H8	108.628	H7	C6	H9	109.131
H8	C6	H9	108.356

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

using model chemistry: TPSSh/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	0.253
2	O	-0.498
3	O	-0.361
4	H	0.210
5	H	0.215
6	C	-0.041
7	H	0.069
8	H	0.092
9	H	0.061

	x	y	z	Total
	-2.748	0.739	-0.435	2.879
CHELPG
AIM
ESP

	x	y	z
x	4.587	0.041	-0.175
y	0.041	3.823	0.080
z	-0.175	0.080	3.669

<r²>	90.719
(<r²>)^1/2	9.525

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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