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	hartrees
Energy at 0K	-192.035444
Energy at 298.15K	-192.040728
HF Energy	-192.035444
Nuclear repulsion energy	79.246650

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3850	3700	10.70
2	A'	3719	3575	471.85
3	A'	3106	2985	46.38
4	A'	2987	2871	78.40
5	A'	1640	1577	72.59
6	A'	1511	1453	2.94
7	A'	1478	1421	3.98
8	A'	1440	1384	39.12
9	A'	1125	1081	1.41
10	A'	1103	1061	109.88
11	A'	278	268	220.94
12	A'	183	176	7.12
13	A'	76	73	34.49
14	A"	3951	3797	76.40
15	A"	3031	2913	78.32
16	A"	1491	1433	1.63
17	A"	1177	1131	0.70
18	A"	712	685	105.17
19	A"	199	191	2.89
20	A"	95	91	38.18
21	A"	72	69	24.89

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	0.387	0.000
O2	-0.956	0.256	0.000
O3	1.848	0.772	0.000
C4	-1.213	-1.123	0.000
H5	2.032	1.323	0.762
H6	2.032	1.323	-0.762
H7	-2.295	-1.261	0.000
H8	-0.815	-1.629	-0.889
H9	-0.815	-1.629	0.889

	H1	O2	O3	C4	H5	H6	H7	H8	H9
H1		0.9651	1.8881	1.9367	2.3640	2.3640	2.8250	2.3485	2.3485
O2	0.9651		2.8517	1.4033	3.2635	3.2635	2.0233	2.0889	2.0889
O3	1.8881	2.8517		3.6004	0.9586	0.9586	4.6150	3.6939	3.6939
C4	1.9367	1.4033	3.6004		4.1350	4.1350	1.0908	1.0972	1.0972
H5	2.3640	3.2635	0.9586	4.1350		1.5239	5.0974	4.4211	4.1033
H6	2.3640	3.2635	0.9586	4.1350	1.5239		5.0974	4.1033	4.4211
H7	2.8250	2.0233	4.6150	1.0908	5.0974	5.0974		1.7652	1.7652
H8	2.3485	2.0889	3.6939	1.0972	4.4211	4.1033	1.7652		1.7777
H9	2.3485	2.0889	3.6939	1.0972	4.1033	4.4211	1.7652	1.7777

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	108.293	H1	O3	H5	107.764
H1	O3	H6	107.764	O2	H1	O3	175.991
O2	C4	H7	107.778	O2	C4	H8	112.737
O2	C4	H9	112.737	H5	O3	H6	105.287
H7	C4	H8	107.566	H7	C4	H9	107.566
H8	C4	H9	108.210

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

using model chemistry: HSEh1PBE/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	0.208
2	O	-0.381
3	O	-0.403
4	C	-0.058
5	H	0.230
6	H	0.230
7	H	0.087
8	H	0.044
9	H	0.044

	x	y	z	Total
	2.504	1.103	0.000	2.736
CHELPG
AIM
ESP

	x	y	z
x	4.206	0.500	0.000
y	0.500	4.063	0.000
z	0.000	0.000	3.715

<r²>	95.780
(<r²>)^1/2	9.787

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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