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	hartrees
Energy at 0K	-191.902133
Energy at 298.15K	-191.907550
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3748	3695	33.89
2	A	3628	3576	3.72
3	A	3458	3409	441.84
4	A	3037	2994	58.10
5	A	2925	2883	108.43
6	A	2892	2851	94.67
7	A	1679	1655	70.11
8	A	1501	1480	1.38
9	A	1474	1453	0.61
10	A	1465	1444	9.16
11	A	1437	1417	54.07
12	A	1150	1133	0.30
13	A	1105	1089	5.17
14	A	1075	1060	107.16
15	A	762	751	141.29
16	A	314	310	244.57
17	A	240	236	0.61
18	A	198	195	8.43
19	A	108	107	0.17
20	A	86	85	33.23
21	A	66	65	73.80

Atom	x (Å)	y (Å)	z (Å)
H1	0.198	0.298	0.001
O2	-0.708	0.694	-0.000
O3	2.007	-0.238	0.000
C4	-1.626	-0.382	0.000
H5	2.444	0.183	0.767
H6	2.443	0.183	-0.767
H7	-2.641	0.050	-0.001
H8	-1.541	-1.036	-0.897
H9	-1.542	-1.036	0.897

	H1	O2	O3	C4	H5	H6	H7	H8	H9
H1		0.9884	1.8872	1.9464	2.3757	2.3755	2.8499	2.3681	2.3682
O2	0.9884		2.8706	1.4148	3.2834	3.2827	2.0379	2.1195	2.1195
O3	1.8872	2.8706		3.6361	0.9775	0.9775	4.6575	3.7457	3.7467
C4	1.9464	1.4148	3.6361		4.1795	4.1788	1.1037	1.1131	1.1131
H5	2.3757	3.2834	0.9775	4.1795		1.5343	5.1443	4.4866	4.1696
H6	2.3755	3.2827	0.9775	4.1788	1.5343		5.1432	4.1679	4.4870
H7	2.8499	2.0379	4.6575	1.1037	5.1443	5.1432		1.7873	1.7873
H8	2.3681	2.1195	3.7457	1.1131	4.4866	4.1679	1.7873		1.7941
H9	2.3682	2.1195	3.7467	1.1131	4.1696	4.4870	1.7873	1.7941

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	106.830	H1	O3	H5	107.790
H1	O3	H6	107.776	O2	H1	O3	172.858
O2	C4	H7	107.388	O2	C4	H8	113.417
O2	C4	H9	113.418	H5	O3	H6	103.406
H7	C4	H8	107.461	H7	C4	H9	107.460
H8	C4	H9	107.391

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

using model chemistry: PBEPBEultrafine_cp_opt/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	0.000
2	O	0.000
3	O	-0.745
4	C	0.000
5	H	0.371
6	H	0.373
7	H	0.000
8	H	0.000
9	H	0.000

	x	y	z	Total
	3.053	-0.157	0.000	3.057
CHELPG
AIM
ESP

	x	y	z
x	0.535	-0.214	-0.111
y	-0.214	0.847	0.093
z	-0.111	0.093	1.210

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBEultrafine_cp_opt/6-31G*

States and conformations

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