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	hartrees
Energy at 0K	-192.240877
Energy at 298.15K	-192.246023
HF Energy	-192.240877
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	78.519758

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3792	3661	9.36
2	A'	3690	3563	391.81
3	A'	3096	2989	47.74
4	A'	2975	2873	77.94
5	A'	1611	1555	69.90
6	A'	1509	1457	2.38
7	A'	1488	1436	9.84
8	A'	1419	1369	37.19
9	A'	1114	1076	16.76
10	A'	1060	1023	103.53
11	A'	247	238	234.68
12	A'	179	173	21.06
13	A'	75	73	39.11
14	A"	3898	3763	70.25
15	A"	3013	2909	85.10
16	A"	1490	1439	1.24
17	A"	1171	1131	0.39
18	A"	690	666	162.84
19	A"	191	184	1.46
20	A"	83	80	20.99
21	A"	56	54	39.83

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	0.381	0.000
O2	-0.964	0.292	0.000
O3	1.910	0.716	0.000
C4	-1.293	-1.085	0.000
H5	2.201	1.221	0.767
H6	2.201	1.221	-0.767
H7	-2.381	-1.162	0.000
H8	-0.916	-1.607	-0.889
H9	-0.916	-1.607	0.889

	H1	O2	O3	C4	H5	H6	H7	H8	H9
H1		0.9682	1.9393	1.9551	2.4768	2.4768	2.8370	2.3625	2.3625
O2	0.9682		2.9053	1.4154	3.3861	3.3861	2.0295	2.0967	2.0967
O3	1.9393	2.9053		3.6748	0.9626	0.9626	4.6836	3.7645	3.7645
C4	1.9551	1.4154	3.6748		4.2554	4.2554	1.0903	1.0974	1.0974
H5	2.4768	3.3861	0.9626	4.2554		1.5332	5.2202	4.5218	4.2097
H6	2.4768	3.3861	0.9626	4.2554	1.5332		5.2202	4.2097	4.5218
H7	2.8370	2.0295	4.6836	1.0903	5.2202	5.2202		1.7701	1.7701
H8	2.3625	2.0967	3.7645	1.0974	4.5218	4.2097	1.7701		1.7776
H9	2.3625	2.0967	3.7645	1.0974	4.2097	4.5218	1.7701	1.7776

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	108.760	H1	O3	H5	112.810
H1	O3	H6	112.810	O2	H1	O3	175.386
O2	C4	H7	107.476	O2	C4	H8	112.490
O2	C4	H9	112.490	H5	O3	H6	105.569
H7	C4	H8	108.017	H7	C4	H9	108.017
H8	C4	H9	108.170

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

using model chemistry: B3LYP/TZVP

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	0.277
2	O	-0.441
3	O	-0.549
4	C	-0.158
5	H	0.289
6	H	0.289
7	H	0.114
8	H	0.089
9	H	0.089

	x	y	z	Total
	3.110	0.656	0.000	3.178
CHELPG
AIM
ESP

	x	y	z
x	4.081	0.441	0.000
y	0.441	3.713	0.000
z	0.000	0.000	3.628

<r²>	98.049
(<r²>)^1/2	9.902

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

using model chemistry: B3LYP/TZVP

States and conformations

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