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	hartrees
Energy at 0K	-192.019514
Energy at 298.15K	-192.024959
Nuclear repulsion energy	39.923739

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3769	3731	66.27
2	A	3716	3679	35.74
3	A	3495	3460	485.27
4	A	3062	3031	14.27
5	A	3002	2972	35.09
6	A	2944	2914	55.02
7	A	1610	1594	37.59
8	A	1455	1441	6.71
9	A	1444	1429	4.31
10	A	1422	1408	2.61
11	A	1327	1314	22.03
12	A	1132	1120	0.04
13	A	1046	1036	2.98
14	A	1003	993	120.36
15	A	647	640	47.41
16	A	387	383	38.74
17	A	296	293	160.22
18	A	182	180	3.88
19	A	119	118	100.32
20	A	66	65	12.43
21	A	52	51	10.38

Atom	x (Å)	y (Å)	z (Å)
H1	1.171	0.135	-0.051
O2	2.077	-0.212	0.107
O3	-0.642	0.661	-0.105
H4	2.592	0.096	-0.654
H5	-0.797	1.246	0.654
C6	-1.531	-0.463	0.002
H7	-2.585	-0.146	-0.037
H8	-1.323	-1.107	-0.859
H9	-1.353	-1.039	0.923

	H1	O2	O3	H4	H5	C6	H7	H8	H9
H1		0.9825	1.8885	1.5441	2.3675	2.7679	3.7666	2.9017	2.9495
O2	0.9825		2.8632	0.9691	3.2688	3.6182	4.6646	3.6466	3.6220
O3	1.8885	2.8632		3.3280	0.9704	1.4372	2.1054	2.0399	2.1107
H4	1.5441	0.9691	3.3280		3.8102	4.2120	5.2190	4.1012	4.3981
H5	2.3675	3.2688	0.9704	3.8102		1.9703	2.3688	2.8466	2.3671
C6	2.7679	3.6182	1.4372	4.2120	1.9703		1.1012	1.0958	1.1013
H7	3.7666	4.6646	2.1054	5.2190	2.3688	1.1012		1.7863	1.7994
H8	2.9017	3.6466	2.0399	4.1012	2.8466	1.0958	1.7863		1.7845
H9	2.9495	3.6220	2.1107	4.3981	2.3671	1.1013	1.7994	1.7845

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	104.595	H1	O3	H5	107.417
H1	O3	C6	111.956	O2	H1	O3	171.098
O3	C6	H7	111.394	O3	C6	H8	106.507
O3	C6	H9	111.828	H5	O3	C6	108.285
H7	C6	H8	108.795	H7	C6	H9	109.567
H8	C6	H9	108.627

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

using model chemistry: PBEPBE_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	-0.395
4	H	0.000
5	H	0.153
6	C	-0.425
7	H	0.213
8	H	0.251
9	H	0.203

	x	y	z	Total
	-2.459	0.817	-0.171	2.596
CHELPG
AIM
ESP

	x	y	z
x	3.234	-0.165	0.006
y	-0.165	3.699	-0.034
z	0.006	-0.034	3.248

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE_cp_opt/aug-cc-pVTZ

States and conformations

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