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	hartrees
Energy at 0K	-190.984503
Energy at 298.15K	-190.990279
Nuclear repulsion energy	79.538224

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3515	3363	0.05
2	A'	3263	3121	565.03
3	A'	3111	2977	92.30
4	A'	2970	2841	86.78
5	A'	1680	1607	49.56
6	A'	1591	1522	1.69
7	A'	1539	1472	2.43
8	A'	1509	1444	66.94
9	A'	1141	1092	23.54
10	A'	1049	1004	62.53
11	A'	369	353	334.32
12	A'	264	252	7.21
13	A'	103	98	61.85
14	A"	3654	3496	19.22
15	A"	2997	2867	117.45
16	A"	1565	1497	1.25
17	A"	1167	1116	0.09
18	A"	979	936	158.34
19	A"	276	264	10.49
20	A"	136	130	7.10
21	A"	61	59	82.92

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	0.380	0.000
O2	-0.920	-0.026	0.000
O3	1.442	1.297	0.000
C4	-0.769	-1.456	0.000
H5	1.347	1.885	0.791
H6	1.347	1.885	-0.791
H7	-1.774	-1.884	0.000
H8	-0.244	-1.848	-0.886
H9	-0.244	-1.848	0.886

	H1	O2	O3	C4	H5	H6	H7	H8	H9
H1		1.0059	1.7090	1.9903	2.1688	2.1688	2.8767	2.4110	2.4110
O2	1.0059		2.7077	1.4371	3.0688	3.0688	2.0448	2.1360	2.1360
O3	1.7090	2.7077		3.5305	0.9901	0.9901	4.5238	3.6775	3.6775
C4	1.9903	1.4371	3.5305		4.0323	4.0323	1.0929	1.1024	1.1024
H5	2.1688	3.0688	0.9901	4.0323		1.5822	4.9570	4.3912	4.0593
H6	2.1688	3.0688	0.9901	4.0323	1.5822		4.9570	4.0593	4.3912
H7	2.8767	2.0448	4.5238	1.0929	4.9570	4.9570		1.7683	1.7683
H8	2.4110	2.1360	3.6775	1.1024	4.3912	4.0593	1.7683		1.7729
H9	2.4110	2.1360	3.6775	1.1024	4.0593	4.3912	1.7683	1.7729

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	107.807	H1	O3	H5	103.719
H1	O3	H6	103.719	O2	H1	O3	171.415
O2	C4	H7	107.056	O2	C4	H8	113.863
O2	C4	H9	113.863	H5	O3	H6	106.067
H7	C4	H8	107.322	H7	C4	H9	107.322
H8	C4	H9	107.053

All results from a given calculation for CH₃OHH₂O (methanol water dimer)

using model chemistry: B1B95/3-21G

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	0.344
2	O	-0.628
3	O	-0.625
4	C	-0.350
5	H	0.367
6	H	0.367
7	H	0.201
8	H	0.162
9	H	0.162

	x	y	z	Total
	2.252	2.393	0.000	3.287
CHELPG
AIM
ESP

	x	y	z
x	2.602	0.464	0.000
y	0.464	3.452	0.000
z	0.000	0.000	2.799

<r²>	90.880
(<r²>)^1/2	9.533

All results from a given calculation for CH3OHH2O (methanol water dimer)

using model chemistry: B1B95/3-21G

States and conformations

All results from a given calculation for CH₃OHH₂O (methanol water dimer)