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	hartrees
Energy at 0K	-191.905208
Energy at 298.15K	-191.911108
Counterpoise corrected energy	-191.900909
CP Energy at 298.15K	-191.906423
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	81.057616

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3705	3644	36.42
2	A	3633	3573	19.85
3	A	3466	3408	258.84
4	A	3080	3029	24.69
5	A	3027	2977	33.29
6	A	2959	2910	53.31
7	A	1716	1688	48.88
8	A	1493	1468	3.82
9	A	1477	1452	3.24
10	A	1446	1422	1.32
11	A	1361	1338	26.88
12	A	1146	1127	2.09
13	A	1065	1047	4.53
14	A	1018	1001	106.83
15	A	673	662	160.11
16	A	544	535	23.43
17	A	295	290	233.68
18	A	205	201	7.62
19	A	158	155	94.94
20	A	134	132	29.87
21	A	114	112	28.86

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	0.699	1.151	-0.749
C6	1.241	-0.588	-0.034
H7	2.184	-0.628	-0.611
H8	1.435	-0.985	0.974
H9	0.471	-1.214	-0.522

	H1	O2	O3	H4	H5	C6	H7	H8	H9
H1		0.9884	1.8985	1.5376	2.1549	2.5140	3.4995	2.9567	2.3208
O2	0.9884		2.8234	0.9763	2.9472	3.1785	4.1464	3.6191	2.6523
O3	1.8985	2.8234		3.3131	0.9792	1.4379	2.1160	2.0412	2.1094
H4	1.5376	0.9763	3.3131		3.6645	3.5399	4.5974	3.6973	3.0353
H5	2.1549	2.9472	0.9792	3.6645		1.9563	2.3215	2.8410	2.3868
C6	2.5140	3.1785	1.4379	3.5399	1.9563		1.1064	1.1010	1.1058
H7	3.4995	4.1464	2.1160	4.5974	2.3215	1.1064		1.7890	1.8127
H8	2.9567	3.6191	2.0412	3.6973	2.8410	1.1010	1.7890		1.7948
H9	2.3208	2.6523	2.1094	3.0353	2.3868	1.1058	1.8127	1.7948

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	103.007	H1	O3	H5	91.239
H1	O3	C6	96.817	O2	H1	O3	154.605
O3	C6	H7	111.878	O3	C6	H8	106.257
O3	C6	H9	111.376	H5	O3	C6	106.518
H7	C6	H8	108.279	H7	C6	H9	110.052
H8	C6	H9	108.840

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

using model chemistry: PBEPBEultrafine/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
	1.726	-0.574	0.258	1.837
CHELPG
AIM
ESP

	x	y	z
x	3.885	0.010	-0.199
y	0.010	3.103	-0.283
z	-0.199	-0.283	3.169

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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