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	hartrees
Energy at 0K	-191.154071
Energy at 298.15K	-191.159138
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	78.131645

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4145	3766	57.18
2	A'	4134	3756	274.39
3	A'	3231	2936	54.92
4	A'	3131	2845	76.22
5	A'	1751	1591	98.83
6	A'	1632	1483	4.25
7	A'	1610	1463	6.48
8	A'	1521	1382	45.96
9	A'	1192	1083	20.95
10	A'	1184	1076	114.32
11	A'	215	196	229.88
12	A'	133	121	12.80
13	A'	63	58	40.08
14	A"	4241	3853	111.22
15	A"	3170	2880	82.65
16	A"	1621	1473	2.55
17	A"	1283	1166	2.66
18	A"	626	569	149.45
19	A"	188	171	3.85
20	A"	90	82	10.20
21	A"	74	68	43.47

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	0.386	0.000
O2	-0.939	0.461	0.000
O3	2.097	0.336	0.000
C4	-1.524	-0.803	0.000
H5	2.488	0.739	0.754
H6	2.488	0.739	-0.754
H7	-2.597	-0.670	0.000
H8	-1.251	-1.377	-0.882
H9	-1.251	-1.377	0.882

	H1	O2	O3	C4	H5	H6	H7	H8	H9
H1		0.9420	2.0976	1.9324	2.6241	2.6241	2.8033	2.3347	2.3347
O2	0.9420		3.0385	1.3929	3.5203	3.5203	2.0074	2.0628	2.0628
O3	2.0976	3.0385		3.7953	0.9406	0.9406	4.8003	3.8629	3.8629
C4	1.9324	1.3929	3.7953		4.3638	4.3638	1.0813	1.0868	1.0868
H5	2.6241	3.5203	0.9406	4.3638		1.5082	5.3306	4.5979	4.2989
H6	2.6241	3.5203	0.9406	4.3638	1.5082		5.3306	4.2989	4.5979
H7	2.8033	2.0074	4.8003	1.0813	5.3306	5.3306		1.7569	1.7569
H8	2.3347	2.0628	3.8629	1.0868	4.5979	4.2989	1.7569		1.7634
H9	2.3347	2.0628	3.8629	1.0868	4.2989	4.5979	1.7569	1.7634

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	110.208	H1	O3	H5	113.945
H1	O3	H6	113.945	O2	H1	O3	176.758
O2	C4	H7	107.784	O2	C4	H8	111.988
O2	C4	H9	111.988	H5	O3	H6	106.593
H7	C4	H8	108.256	H7	C4	H9	108.256
H8	C4	H9	108.437

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

using model chemistry: HF/6-311+G(3df,2p)

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	0.306
2	O	-0.737
3	O	-0.442
4	C	0.152
5	H	0.217
6	H	0.217
7	H	0.097
8	H	0.095
9	H	0.095

	x	y	z	Total
	2.779	0.015	0.000	2.779
CHELPG
AIM
ESP

	x	y	z
x	4.204	0.287	0.000
y	0.287	3.887	0.000
z	0.000	0.000	3.727

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

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