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	hartrees
Energy at 0K	-190.841823
Energy at 298.15K	-190.848415
Counterpoise corrected energy	-190.826280
CP Energy at 298.15K	-190.831843
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	82.505199

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3398	3367	1.61
2	A	3393	3362	22.51
3	A	3075	3047	213.25
4	A	3035	3007	21.75
5	A	3007	2979	60.31
6	A	2937	2911	78.99
7	A	1701	1686	64.15
8	A	1553	1539	3.60
9	A	1527	1513	4.88
10	A	1443	1430	4.20
11	A	1335	1323	24.69
12	A	1127	1117	8.42
13	A	1053	1044	106.82
14	A	970	961	261.04
15	A	959	950	28.99
16	A	418	414	106.73
17	A	397	393	73.36
18	A	305	302	67.45
19	A	286	284	23.38
20	A	250	247	21.00
21	A	166	165	67.30

Atom	x (Å)	y (Å)	z (Å)
H1	-0.950	0.504	-0.188
O2	-1.764	-0.116	-0.114
O3	0.708	0.771	0.075
H4	-1.989	-0.060	0.867
H5	1.446	1.322	-0.322
C6	1.088	-0.661	0.002
H7	1.758	-0.955	0.831
H8	0.102	-1.149	0.080
H9	1.554	-0.933	-0.964

	H1	O2	O3	H4	H5	C6	H7	H8	H9
H1		1.0259	1.7000	1.5840	2.5352	2.3552	3.2411	1.9774	2.9899
O2	1.0259		2.6329	1.0077	3.5233	2.9054	3.7418	2.1407	3.5212
O3	1.7000	2.6329		2.9307	1.0028	1.4831	2.1575	2.0131	2.1675
H4	1.5840	1.0077	2.9307		3.8881	3.2517	3.8526	2.4848	4.0825
H5	2.5352	3.5233	1.0028	3.8881		2.0411	2.5719	2.8414	2.3472
C6	2.3552	2.9054	1.4831	3.2517	2.0411		1.1061	1.1030	1.1067
H7	3.2411	3.7418	2.1575	3.8526	2.5719	1.1061		1.8294	1.8068
H8	1.9774	2.1407	2.0131	2.4848	2.8414	1.1030	1.8294		1.8017
H9	2.9899	3.5212	2.1675	4.0825	2.3472	1.1067	1.8068	1.8017

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	102.321	H1	O3	H5	137.951
H1	O3	C6	95.207	O2	H1	O3	149.006
O3	C6	H7	112.050	O3	C6	H8	101.216
O3	C6	H9	112.825	H5	O3	C6	108.846
H7	C6	H8	111.816	H7	C6	H9	109.471
H8	C6	H9	109.246

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

using model chemistry: PBEPBE/3-21G

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	0.336
2	O	-0.651
3	O	-0.520
4	H	0.301
5	H	0.351
6	C	-0.436
7	H	0.193
8	H	0.233
9	H	0.192

	x	y	z	Total
	2.939	0.849	0.694	3.137
CHELPG
AIM
ESP

	x	y	z
x	3.928	0.048	-0.421
y	0.048	2.918	-0.147
z	-0.421	-0.147	2.707

<r²>	75.360
(<r²>)^1/2	8.681

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

using model chemistry: PBEPBE/3-21G

States and conformations

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