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	hartrees
Energy at 0K	-190.841837
Energy at 298.15K	-190.847573
Counterpoise corrected energy	-190.829449
CP Energy at 298.15K	-190.835033
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	79.201399

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3475	3443	8.88
2	A	3340	3309	1.26
3	A	3034	3007	235.40
4	A	2996	2969	444.01
5	A	2869	2843	137.37
6	A	2852	2826	130.56
7	A	1652	1637	36.91
8	A	1553	1539	1.48
9	A	1515	1502	0.79
10	A	1508	1494	19.35
11	A	1482	1468	44.92
12	A	1133	1122	0.07
13	A	1114	1104	19.76
14	A	1012	1003	121.78
15	A	1011	1002	57.74
16	A	407	404	337.37
17	A	283	281	27.82
18	A	281	279	2.95
19	A	135	134	15.28
20	A	103	102	53.82
21	A	11	11	63.11

Atom	x (Å)	y (Å)	z (Å)
H1	-0.312	0.211	-0.000
O2	0.599	0.687	0.000
O3	-1.920	-0.273	-0.000
C4	1.604	-0.355	-0.000
H5	-2.244	0.256	-0.794
H6	-2.243	0.254	0.795
H7	2.589	0.146	0.001
H8	1.578	-1.023	0.894
H9	1.579	-1.022	-0.895

	H1	O2	O3	C4	H5	H6	H7	H8	H9
H1		1.0278	1.6792	1.9987	2.0890	2.0887	2.9017	2.4284	2.4284
O2	1.0278		2.6956	1.4485	2.9830	2.9824	2.0623	2.1639	2.1639
O3	1.6792	2.6956		3.5257	1.0072	1.0072	4.5284	3.6881	3.6887
C4	1.9987	1.4485	3.5257		3.9771	3.9758	1.1045	1.1162	1.1162
H5	2.0890	2.9830	1.0072	3.9771		1.5889	4.8991	4.3700	4.0325
H6	2.0887	2.9824	1.0072	3.9758	1.5889		4.8978	4.0301	4.3694
H7	2.9017	2.0623	4.5284	1.1045	4.8991	4.8978		1.7848	1.7848
H8	2.4284	2.1639	3.6881	1.1162	4.3700	4.0301	1.7848		1.7891
H9	2.4284	2.1639	3.6887	1.1162	4.0325	4.3694	1.7848	1.7891

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	106.391	H1	O3	H5	99.013
H1	O3	H6	98.988	O2	H1	O3	169.161
O2	C4	H7	106.983	O2	C4	H8	114.453
O2	C4	H9	114.453	H5	O3	H6	104.147
H7	C4	H8	106.972	H7	C4	H9	106.972
H8	C4	H9	106.539

All results from a given calculation for CH₃OHH₂O (methanol water 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	0.310
2	O	-0.579
3	O	-0.573
4	C	-0.372
5	H	0.352
6	H	0.352
7	H	0.197
8	H	0.156
9	H	0.156

	x	y	z	Total
	-3.158	0.105	0.003	3.160
CHELPG
AIM
ESP

	x	y	z
x	3.849	-0.404	0.000
y	-0.404	2.726	-0.000
z	0.000	-0.000	2.915

<r²>	90.705
(<r²>)^1/2	9.524

All results from a given calculation for CH3OHH2O (methanol water dimer)

using model chemistry: PBEPBE/3-21G

States and conformations

All results from a given calculation for CH₃OHH₂O (methanol water dimer)