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	hartrees
Energy at 0K	-192.015073
Energy at 298.15K	-192.020540
Counterpoise corrected energy	-192.014485
CP Energy at 298.15K	-192.019892
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	79.043008

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3795	3757	66.15
2	A	3739	3701	37.23
3	A	3522	3487	485.25
4	A	3065	3035	14.83
5	A	3005	2975	35.21
6	A	2945	2916	54.24
7	A	1617	1601	38.78
8	A	1457	1442	6.81
9	A	1445	1431	4.51
10	A	1425	1411	2.56
11	A	1329	1316	23.62
12	A	1134	1123	0.04
13	A	1049	1038	3.15
14	A	1008	998	122.41
15	A	662	656	53.05
16	A	402	398	41.49
17	A	301	298	167.06
18	A	184	182	3.62
19	A	112	111	104.78
20	A	70	69	13.92
21	A	54	53	10.60

Atom	x (Å)	y (Å)	z (Å)
H1	1.168	0.127	-0.049
O2	2.076	-0.210	0.107
O3	-0.642	0.661	-0.107
H4	2.581	0.086	-0.663
H5	-0.780	1.234	0.663
C6	-1.530	-0.461	0.003
H7	-2.584	-0.142	-0.010
H8	-1.343	-1.094	-0.872
H9	-1.334	-1.052	0.911

	H1	O2	O3	H4	H5	C6	H7	H8	H9
H1		0.9812	1.8874	1.5419	2.3502	2.7613	3.7611	2.9106	2.9279
O2	0.9812		2.8616	0.9678	3.2477	3.6156	4.6612	3.6642	3.6033
O3	1.8874	2.8616		3.3210	0.9694	1.4349	2.1035	2.0385	2.1090
H4	1.5419	0.9678	3.3210		3.7911	4.2003	5.2110	4.1029	4.3710
H5	2.3502	3.2477	0.9694	3.7911		1.9678	2.3667	2.8446	2.3653
C6	2.7613	3.6156	1.4349	4.2003	1.9678		1.1010	1.0955	1.1011
H7	3.7611	4.6612	2.1035	5.2110	2.3667	1.1010		1.7855	1.7986
H8	2.9106	3.6642	2.0385	4.1029	2.8446	1.0955	1.7855		1.7838
H9	2.9279	3.6033	2.1090	4.3710	2.3653	1.1011	1.7986	1.7838

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	104.577	H1	O3	H5	106.212
H1	O3	C6	111.714	O2	H1	O3	171.614
O3	C6	H7	111.411	O3	C6	H8	106.563
O3	C6	H9	111.866	H5	O3	C6	108.309
H7	C6	H8	108.748	H7	C6	H9	109.529
H8	C6	H9	108.600

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

using model chemistry: PBEPBEultrafine/6-311+G(3df,2pd)

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	0.329
2	O	-0.475
3	O	-0.550
4	H	0.151
5	H	0.180
6	C	0.255
7	H	0.033
8	H	0.034
9	H	0.043

	x	y	z	Total
	-2.461	0.792	-0.198	2.593
CHELPG
AIM
ESP

	x	y	z
x	5.301	0.164	-0.069
y	0.164	4.550	0.087
z	-0.069	0.087	4.206

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBEultrafine/6-311+G(3df,2pd)

States and conformations

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