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	hartrees
Energy at 0K	-192.019636
Energy at 298.15K	-192.025103
Counterpoise corrected energy	-192.019514
CP Energy at 298.15K	-192.024959
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	79.018411

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3768	3744	65.42
2	A	3716	3692	35.73
3	A	3492	3469	492.09
4	A	3062	3042	14.24
5	A	3003	2983	34.93
6	A	2944	2925	54.79
7	A	1611	1600	37.70
8	A	1455	1446	6.70
9	A	1444	1434	4.38
10	A	1422	1413	2.62
11	A	1327	1318	22.01
12	A	1132	1125	0.04
13	A	1046	1040	3.12
14	A	1003	997	120.23
15	A	651	647	47.47
16	A	391	389	38.24
17	A	299	297	161.35
18	A	183	182	4.10
19	A	120	119	100.14
20	A	68	67	12.53
21	A	53	53	10.14

Atom	x (Å)	y (Å)	z (Å)
H1	1.167	0.137	-0.051
O2	2.072	-0.212	0.107
O3	-0.642	0.663	-0.106
H4	2.587	0.092	-0.656
H5	-0.796	1.245	0.656
C6	-1.526	-0.465	0.002
H7	-2.581	-0.152	-0.029
H8	-1.321	-1.104	-0.864
H9	-1.340	-1.044	0.920

	H1	O2	O3	H4	H5	C6	H7	H8	H9
H1		0.9826	1.8841	1.5443	2.3616	2.7597	3.7593	2.8970	2.9364
O2	0.9826		2.8588	0.9691	3.2625	3.6081	4.6554	3.6402	3.6048
O3	1.8841	2.8588		3.3245	0.9704	1.4372	2.1055	2.0398	2.1107
H4	1.5443	0.9691	3.3245		3.8068	4.2021	5.2118	4.0924	4.3812
H5	2.3616	3.2625	0.9704	3.8068		1.9703	2.3682	2.8465	2.3677
C6	2.7597	3.6081	1.4372	4.2021	1.9703		1.1012	1.0957	1.1012
H7	3.7593	4.6554	2.1055	5.2118	2.3682	1.1012		1.7863	1.7994
H8	2.8970	3.6402	2.0398	4.0924	2.8465	1.0957	1.7863		1.7844
H9	2.9364	3.6048	2.1107	4.3812	2.3677	1.1012	1.7994	1.7844

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	104.607	H1	O3	H5	107.268
H1	O3	C6	111.676	O2	H1	O3	171.024
O3	C6	H7	111.396	O3	C6	H8	106.496
O3	C6	H9	111.825	H5	O3	C6	108.282
H7	C6	H8	108.799	H7	C6	H9	109.574
H8	C6	H9	108.628

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

using model chemistry: PBEPBE/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	0.259
2	O	-0.406
3	O	-0.361
4	H	0.138
5	H	0.122
6	C	-0.464
7	H	0.224
8	H	0.260
9	H	0.229

	x	y	z	Total
	-2.453	0.805	-0.169	2.588
CHELPG
AIM
ESP

	x	y	z
x	5.564	0.187	-0.075
y	0.187	4.851	0.076
z	-0.075	0.076	4.534

<r²>	94.599
(<r²>)^1/2	9.726

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

using model chemistry: PBEPBE/aug-cc-pVTZ

States and conformations

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