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	hartrees
Energy at 0K	-189.458996
Energy at 298.15K	-189.465016
Nuclear repulsion energy	79.791274

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3832	3384	94.88
2	A	3776	3334	14.70
3	A	3573	3155	440.10
4	A	3472	3066	0.56
5	A	3420	3020	6.74
6	A	3270	2887	11.28
7	A	2058	1817	5.17
8	A	1667	1472	3.79
9	A	1651	1458	5.53
10	A	1593	1406	2.06
11	A	1565	1382	15.04
12	A	1193	1053	1.26
13	A	1168	1031	3.95
14	A	1106	976	37.27
15	A	840	742	45.45
16	A	581	513	52.11
17	A	429	379	91.69
18	A	336	297	20.43
19	A	138	122	6.20
20	A	119	105	50.82
21	A	97	86	3.73

Atom	x (Å)	y (Å)	z (Å)
H1	-1.010	0.102	-0.006
O2	-1.980	-0.232	-0.115
O3	0.535	0.661	0.113
H4	-2.344	0.110	0.775
H5	0.690	1.173	-0.755
C6	1.497	-0.436	0.003
H7	2.541	-0.067	-0.045
H8	1.386	-1.052	0.911
H9	1.310	-1.079	-0.881

	H1	O2	O3	H4	H5	C6	H7	H8	H9
H1		1.0315	1.6473	1.5449	2.1441	2.5646	3.5554	2.8128	2.7469
O2	1.0315		2.6784	1.0207	3.0837	3.4850	4.5243	3.6124	3.4822
O3	1.6473	2.6784		3.0044	1.0201	1.4632	2.1398	2.0723	2.1485
H4	1.5449	1.0207	3.0044		3.5594	3.9556	4.9560	3.9084	4.1838
H5	2.1441	3.0837	1.0201	3.5594		1.9532	2.3387	2.8657	2.3392
C6	2.5646	3.4850	1.4632	3.9556	1.9532		1.1081	1.1034	1.1086
H7	3.5554	4.5243	2.1398	4.9560	2.3387	1.1081		1.7945	1.7995
H8	2.8128	3.6124	2.0723	3.9084	2.8657	1.1034	1.7945		1.7933
H9	2.7469	3.4822	2.1485	4.1838	2.3392	1.1086	1.7995	1.7933

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	97.663	H1	O3	H5	104.525
H1	O3	C6	110.933	O2	H1	O3	177.863
O3	C6	H7	111.904	O3	C6	H8	106.849
O3	C6	H9	112.585	H5	O3	C6	102.249
H7	C6	H8	108.477	H7	C6	H9	108.547
H8	C6	H9	108.338

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

using model chemistry: B1B95/STO-3G

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	0.161
2	O	-0.371
3	O	-0.235
4	H	0.123
5	H	0.201
6	C	-0.141
7	H	0.081
8	H	0.096
9	H	0.084

	x	y	z	Total
	2.839	0.782	-0.078	2.946
CHELPG
AIM
ESP

	x	y	z
x	2.344	-0.107	-0.322
y	-0.107	1.488	-0.135
z	-0.322	-0.135	1.674

<r²>	87.089
(<r²>)^1/2	9.332

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

using model chemistry: B1B95/STO-3G

States and conformations

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