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	hartrees
Energy at 0K	-191.905212
Energy at 298.15K	-191.911122
Counterpoise corrected energy	-191.900911
CP Energy at 298.15K	-191.906409
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	81.056302

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3707	3654	36.50
2	A	3634	3582	19.85
3	A	3468	3418	259.26
4	A	3080	3036	24.69
5	A	3027	2984	33.35
6	A	2959	2917	53.20
7	A	1716	1691	48.88
8	A	1493	1472	3.82
9	A	1477	1456	3.22
10	A	1446	1425	1.35
11	A	1361	1342	26.97
12	A	1147	1130	2.05
13	A	1065	1050	4.85
14	A	1018	1004	106.59
15	A	676	666	159.28
16	A	545	538	23.84
17	A	295	290	231.55
18	A	206	203	7.38
19	A	158	156	93.70
20	A	135	133	36.16
21	A	115	114	26.37

Atom	x (Å)	y (Å)	z (Å)
H1	-1.075	0.364	0.187
O2	-1.898	-0.092	-0.118
O3	0.780	0.762	0.146
H4	-2.223	-0.525	0.695
H5	0.698	1.150	-0.749
C6	1.241	-0.588	-0.034
H7	2.185	-0.627	-0.611
H8	1.436	-0.984	0.974
H9	0.472	-1.215	-0.522

	H1	O2	O3	H4	H5	C6	H7	H8	H9
H1		0.9884	1.8981	1.5376	2.1538	2.5141	3.4994	2.9572	2.3212
O2	0.9884		2.8232	0.9763	2.9462	3.1791	4.1468	3.6199	2.6533
O3	1.8981	2.8232		3.3128	0.9792	1.4380	2.1159	2.0412	2.1095
H4	1.5376	0.9763	3.3128		3.6636	3.5408	4.5981	3.6985	3.0366
H5	2.1538	2.9462	0.9792	3.6636		1.9563	2.3214	2.8410	2.3867
C6	2.5141	3.1791	1.4380	3.5408	1.9563		1.1064	1.1010	1.1058
H7	3.4994	4.1468	2.1159	4.5981	2.3214	1.1064		1.7890	1.8127
H8	2.9572	3.6199	2.0412	3.6985	2.8410	1.1010	1.7890		1.7948
H9	2.3212	2.6533	2.1095	3.0366	2.3867	1.1058	1.8127	1.7948

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	103.008	H1	O3	H5	91.189
H1	O3	C6	96.842	O2	H1	O3	154.647
O3	C6	H7	111.870	O3	C6	H8	106.259
O3	C6	H9	111.378	H5	O3	C6	106.512
H7	C6	H8	108.285	H7	C6	H9	110.053
H8	C6	H9	108.835

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

using model chemistry: PBEPBE/6-31G*

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	0.387
2	O	-0.805
3	O	-0.572
4	H	0.370
5	H	0.404
6	C	-0.292
7	H	0.156
8	H	0.178
9	H	0.174

	x	y	z	Total
	1.727	-0.574	0.258	1.838
CHELPG
AIM
ESP

	x	y	z
x	3.885	0.010	-0.198
y	0.010	3.102	-0.283
z	-0.198	-0.283	3.170

<r²>	83.054
(<r²>)^1/2	9.113

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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