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	hartrees
Energy at 0K	-192.126896
Energy at 298.15K	-192.132661
Nuclear repulsion energy	81.023434

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3924	3768	54.10
2	A	3894	3739	36.54
3	A	3776	3625	170.09
4	A	3152	3026	11.31
5	A	3079	2956	58.27
6	A	3017	2897	58.80
7	A	1662	1596	58.48
8	A	1509	1449	2.59
9	A	1500	1440	2.83
10	A	1487	1428	2.61
11	A	1366	1312	24.37
12	A	1175	1128	0.67
13	A	1085	1042	0.15
14	A	1074	1032	138.42
15	A	677	650	198.49
16	A	334	320	127.99
17	A	265	254	62.21
18	A	214	205	109.06
19	A	195	187	9.57
20	A	151	145	5.70
21	A	82	78	31.67

Atom	x (Å)	y (Å)	z (Å)
H1	1.165	0.401	0.195
O2	1.959	-0.139	0.102
O3	-0.742	0.726	-0.058
H4	2.199	-0.021	-0.819
H5	-1.407	1.337	0.261
C6	-1.261	-0.593	-0.002
H7	-2.046	-0.755	-0.748
H8	-0.423	-1.254	-0.213
H9	-1.652	-0.841	0.990

	H1	O2	O3	H4	H5	C6	H7	H8	H9
H1		0.9653	1.9513	1.5082	2.7377	2.6298	3.5406	2.3301	3.1799
O2	0.9653		2.8413	0.9582	3.6791	3.2541	4.1401	2.6490	3.7845
O3	1.9513	2.8413		3.1284	0.9576	1.4189	2.0902	2.0116	2.0934
H4	1.5082	0.9582	3.1284		4.0016	3.6009	4.3079	2.9599	4.3326
H5	2.7377	3.6791	0.9576	4.0016		1.9535	2.4092	2.8117	2.3095
C6	2.6298	3.2541	1.4189	3.6009	1.9535		1.0947	1.0880	1.0944
H7	3.5406	4.1401	2.0902	4.3079	2.4092	1.0947		1.7798	1.7842
H8	2.3301	2.6490	2.0116	2.9599	2.8117	1.0880	1.7798		1.7683
H9	3.1799	3.7845	2.0934	4.3326	2.3095	1.0944	1.7842	1.7683

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	103.276	H1	O3	H5	137.835
H1	O3	C6	101.402	O2	H1	O3	152.230
O3	C6	H7	111.874	O3	C6	H8	105.973
O3	C6	H9	112.156	H5	O3	C6	109.017
H7	C6	H8	109.265	H7	C6	H9	109.191
H8	C6	H9	108.247

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

using model chemistry: B1B95/6-311G**

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	0.262
2	O	-0.504
3	O	-0.434
4	H	0.235
5	H	0.258
6	C	-0.167
7	H	0.110
8	H	0.129
9	H	0.111

	x	y	z	Total
	-2.944	0.780	-0.827	3.156
CHELPG
AIM
ESP

	x	y	z
x	3.959	-0.015	-0.183
y	-0.015	3.399	0.090
z	-0.183	0.090	3.186

<r²>	85.461
(<r²>)^1/2	9.245

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

using model chemistry: B1B95/6-311G**

States and conformations

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