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	hartrees
Energy at 0K	-192.135671
Energy at 298.15K	-192.140959
Counterpoise corrected energy	-192.132673
CP Energy at 298.15K	-192.138002
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	78.715526

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3721	3574	9.19
2	A'	3617	3474	387.76
3	A'	3110	2987	56.08
4	A'	2980	2862	82.14
5	A'	1708	1640	81.38
6	A'	1545	1484	1.69
7	A'	1513	1453	8.66
8	A'	1464	1406	56.75
9	A'	1134	1089	9.98
10	A'	1094	1050	103.05
11	A'	336	323	290.14
12	A'	193	185	2.27
13	A'	64	61	55.71
14	A"	3837	3685	46.29
15	A"	3016	2896	101.17
16	A"	1525	1464	0.65
17	A"	1186	1139	0.91
18	A"	742	712	125.21
19	A"	218	209	15.02
20	A"	101	97	48.49
21	A"	28	27	30.93

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	0.270	0.000
O2	-0.918	-0.064	0.000
O3	1.560	1.359	0.000
C4	-0.867	-1.475	0.000
H5	1.346	1.916	0.765
H6	1.346	1.916	-0.765
H7	-1.899	-1.841	0.000
H8	-0.364	-1.887	-0.891
H9	-0.364	-1.887	0.891

	H1	O2	O3	C4	H5	H6	H7	H8	H9
H1		0.9769	1.9031	1.9485	2.2598	2.2598	2.8393	2.3616	2.3616
O2	0.9769		2.8580	1.4124	3.1033	3.1033	2.0300	2.1034	2.1034
O3	1.9031	2.8580		3.7318	0.9703	0.9703	4.7127	3.8773	3.8773
C4	1.9485	1.4124	3.7318		4.1211	4.1211	1.0949	1.1029	1.1029
H5	2.2598	3.1033	0.9703	4.1211		1.5299	5.0230	4.4864	4.1715
H6	2.2598	3.1033	0.9703	4.1211	1.5299		5.0230	4.1715	4.4864
H7	2.8393	2.0300	4.7127	1.0949	5.0230	5.0230		1.7755	1.7755
H8	2.3616	2.1034	3.8773	1.1029	4.4864	4.1715	1.7755		1.7822
H9	2.3616	2.1034	3.8773	1.1029	4.1715	4.4864	1.7755	1.7822

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	107.889	H1	O3	H5	98.465
H1	O3	H6	98.465	O2	H1	O3	165.043
O2	C4	H7	107.441	O2	C4	H8	112.915
O2	C4	H9	112.915	H5	O3	H6	104.075
H7	C4	H8	107.772	H7	C4	H9	107.772
H8	C4	H9	107.794

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

using model chemistry: B3LYP/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	0.409
2	O	-0.660
3	O	-0.754
4	C	-0.195
5	H	0.409
6	H	0.409
7	H	0.146
8	H	0.118
9	H	0.118

	x	y	z	Total
	1.377	1.745	0.000	2.223
CHELPG
AIM
ESP

	x	y	z
x	3.132	0.403	0.000
y	0.403	3.629	0.000
z	0.000	0.000	3.096

<r²>	97.781
(<r²>)^1/2	9.888

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

using model chemistry: B3LYP/6-31G*

States and conformations

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