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	hartrees
Energy at 0K	-192.046188
Energy at 298.15K	-192.052021
Nuclear repulsion energy	81.374229

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3884	3687	62.95
2	A	3819	3625	33.85
3	A	3699	3511	207.29
4	A	3180	3019	26.16
5	A	3132	2973	38.01
6	A	3060	2905	46.12
7	A	1748	1659	63.87
8	A	1544	1466	4.36
9	A	1532	1455	3.35
10	A	1506	1429	2.86
11	A	1399	1328	33.23
12	A	1196	1136	0.83
13	A	1106	1050	6.30
14	A	1079	1024	121.73
15	A	647	614	180.99
16	A	517	491	21.35
17	A	280	266	220.50
18	A	196	186	6.21
19	A	161	153	69.26
20	A	127	121	87.35
21	A	98	93	32.73

Atom	x (Å)	y (Å)	z (Å)
H1	-1.102	0.360	0.170
O2	-1.908	-0.097	-0.120
O3	0.798	0.751	0.140
H4	-2.311	-0.408	0.698
H5	0.776	1.163	-0.732
C6	1.240	-0.587	-0.028
H7	2.205	-0.635	-0.545
H8	1.369	-1.000	0.973
H9	0.500	-1.190	-0.563

	H1	O2	O3	H4	H5	C6	H7	H8	H9
H1		0.9716	1.9403	1.5262	2.2328	2.5343	3.5261	2.9323	2.3468
O2	0.9716		2.8485	0.9630	3.0281	3.1880	4.1696	3.5707	2.6819
O3	1.9403	2.8485		3.3645	0.9652	1.4190	2.0897	2.0209	2.0857
H4	1.5262	0.9630	3.3645		3.7470	3.6288	4.6885	3.7369	3.1787
H5	2.2328	3.0281	0.9652	3.7470		1.9429	2.3041	2.8174	2.3751
C6	2.5343	3.1880	1.4190	3.6288	1.9429		1.0951	1.0901	1.0944
H7	3.5261	4.1696	2.0897	4.6885	2.3041	1.0951		1.7706	1.7923
H8	2.9323	3.5707	2.0209	3.7369	2.8174	1.0901	1.7706		1.7748
H9	2.3468	2.6819	2.0857	3.1787	2.3751	1.0944	1.7923	1.7748

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	104.168	H1	O3	H5	94.426
H1	O3	C6	96.718	O2	H1	O3	154.586
O3	C6	H7	111.800	O3	C6	H8	106.571
O3	C6	H9	111.511	H5	O3	C6	107.635
H7	C6	H8	108.250	H7	C6	H9	109.886
H8	C6	H9	108.670

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

using model chemistry: B1B95/6-31G*

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	0.418
2	O	-0.845
3	O	-0.629
4	H	0.390
5	H	0.420
6	C	-0.271
7	H	0.158
8	H	0.180
9	H	0.180

	x	y	z	Total
	1.625	-0.416	0.309	1.706
CHELPG
AIM
ESP

	x	y	z
x	3.573	0.051	-0.200
y	0.051	2.924	-0.237
z	-0.200	-0.237	3.041

<r²>	83.551
(<r²>)^1/2	9.141

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

using model chemistry: B1B95/6-31G*

States and conformations

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