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	hartrees
Energy at 0K	-192.245631
Energy at 298.15K	-192.250783
Counterpoise corrected energy	-192.245177
CP Energy at 298.15K	-192.250267
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	78.262406

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3817	3703	11.15
2	A'	3724	3613	420.53
3	A'	3093	3000	38.72
4	A'	2980	2890	75.79
5	A'	1630	1581	77.66
6	A'	1512	1467	3.59
7	A'	1479	1435	3.66
8	A'	1420	1377	38.85
9	A'	1114	1081	10.87
10	A'	1064	1032	103.67
11	A'	255	247	203.81
12	A'	159	154	8.25
13	A'	77	74	37.40
14	A"	3914	3796	84.82
15	A"	3021	2930	64.80
16	A"	1499	1454	2.48
17	A"	1174	1139	0.57
18	A"	674	654	117.12
19	A"	193	187	0.35
20	A"	90	87	5.89
21	A"	67	65	53.38

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	0.353	0.000
O2	-0.962	0.253	0.000
O3	1.916	0.777	0.000
C4	-1.287	-1.124	0.000
H5	2.137	1.316	0.765
H6	2.137	1.316	-0.765
H7	-2.373	-1.203	0.000
H8	-0.906	-1.639	-0.889
H9	-0.906	-1.639	0.889

	H1	O2	O3	C4	H5	H6	H7	H8	H9
H1		0.9669	1.9620	1.9591	2.4657	2.4657	2.8372	2.3622	2.3622
O2	0.9669		2.9246	1.4155	3.3641	3.3641	2.0274	2.0915	2.0915
O3	1.9620	2.9246		3.7242	0.9617	0.9617	4.7232	3.8199	3.8199
C4	1.9591	1.4155	3.7242		4.2734	4.2734	1.0889	1.0952	1.0952
H5	2.4657	3.3641	0.9617	4.2734		1.5302	5.2217	4.5530	4.2438
H6	2.4657	3.3641	0.9617	4.2734	1.5302		5.2217	4.2438	4.5530
H7	2.8372	2.0274	4.7232	1.0889	5.2217	5.2217		1.7694	1.7694
H8	2.3622	2.0915	3.8199	1.0952	4.5530	4.2438	1.7694		1.7774
H9	2.3622	2.0915	3.8199	1.0952	4.2438	4.5530	1.7694	1.7774

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	109.190	H1	O3	H5	110.239
H1	O3	H6	110.239	O2	H1	O3	173.442
O2	C4	H7	107.387	O2	C4	H8	112.198
O2	C4	H9	112.198	H5	O3	H6	105.429
H7	C4	H8	108.214	H7	C4	H9	108.214
H8	C4	H9	108.480

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

using model chemistry: B3LYPultrafine/6-311+G(3df,2pd)

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	0.305
2	O	-0.605
3	O	-0.364
4	C	0.200
5	H	0.176
6	H	0.176
7	H	0.038
8	H	0.037
9	H	0.037

	x	y	z	Total
	2.500	0.787	0.000	2.621
CHELPG
AIM
ESP

	x	y	z
x	4.711	0.456	0.000
y	0.456	4.606	0.000
z	0.000	0.000	4.136

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYPultrafine/6-311+G(3df,2pd)

States and conformations

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