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	hartrees
Energy at 0K	-192.018841
Energy at 298.15K	-192.024016
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3791	3753	71.57
2	A	3690	3653	6.27
3	A	3539	3503	474.86
4	A	3027	2997	37.65
5	A	2947	2917	65.53
6	A	2905	2876	85.37
7	A	1593	1577	67.50
8	A	1458	1443	2.89
9	A	1441	1427	2.20
10	A	1420	1405	3.58
11	A	1382	1369	34.00
12	A	1129	1118	0.15
13	A	1079	1069	2.80
14	A	1034	1024	105.12
15	A	678	671	87.53
16	A	266	263	190.08
17	A	200	198	0.20
18	A	163	161	5.52
19	A	87	86	3.12
20	A	77	76	31.58
21	A	70	70	55.55

Atom	x (Å)	y (Å)	z (Å)
H1	-0.186	0.303	0.000
O2	0.714	0.687	-0.000
O3	-2.037	-0.234	0.000
C4	1.654	-0.382	0.000
H5	-2.468	0.175	-0.768
H6	-2.468	0.175	0.768
H7	2.657	0.064	-0.000
H8	1.564	-1.023	0.896
H9	1.564	-1.023	-0.896

	H1	O2	O3	C4	H5	H6	H7	H8	H9
H1		0.9791	1.9270	1.9634	2.4109	2.4109	2.8532	2.3710	2.3710
O2	0.9791		2.9013	1.4230	3.3135	3.3135	2.0398	2.1085	2.1085
O3	1.9270	2.9013		3.6937	0.9711	0.9711	4.7034	3.7933	3.7933
C4	1.9634	1.4230	3.6937		4.2294	4.2294	1.0981	1.1050	1.1050
H5	2.4109	3.3135	0.9711	4.2294		1.5367	5.1832	4.5229	4.2075
H6	2.4109	3.3135	0.9711	4.2294	1.5367		5.1832	4.2075	4.5229
H7	2.8532	2.0398	4.7034	1.0981	5.1832	5.1832		1.7832	1.7832
H8	2.3710	2.1085	3.7933	1.1050	4.5229	4.2075	1.7832		1.7920
H9	2.3710	2.1085	3.7933	1.1050	4.2075	4.5229	1.7832	1.7920

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	108.228	H1	O3	H5	107.996
H1	O3	H6	107.995	O2	H1	O3	173.091
O2	C4	H7	107.313	O2	C4	H8	112.426
O2	C4	H9	112.426	H5	O3	H6	104.601
H7	C4	H8	108.071	H7	C4	H9	108.071
H8	C4	H9	108.359

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

using model chemistry: PBEPBEultrafine_cp_opt/aug-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	0.000
2	O	0.000
3	O	-0.421
4	C	0.000
5	H	0.214
6	H	0.207
7	H	0.000
8	H	0.000
9	H	0.000

	x	y	z	Total
	-2.543	-0.362	0.000	2.568
CHELPG
AIM
ESP

	x	y	z
x	1.584	-0.042	-0.032
y	-0.042	1.642	0.035
z	-0.032	0.035	1.739

<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/aug-cc-pVTZ

States and conformations

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