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	hartrees
Energy at 0K	-192.245634
Energy at 298.15K	-192.250764
Counterpoise corrected energy	-192.245177
CP Energy at 298.15K	-192.250226
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	78.263995

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3817	3680	11.07
2	A'	3726	3592	421.15
3	A'	3093	2983	38.68
4	A'	2981	2874	75.79
5	A'	1630	1571	77.61
6	A'	1512	1458	3.58
7	A'	1479	1426	3.69
8	A'	1421	1370	39.13
9	A'	1115	1075	11.11
10	A'	1064	1026	103.19
11	A'	254	245	202.80
12	A'	159	153	8.87
13	A'	79	76	37.96
14	A"	3914	3774	84.81
15	A"	3022	2914	64.80
16	A"	1499	1445	2.47
17	A"	1174	1132	0.56
18	A"	675	651	117.02
19	A"	187	181	0.41
20	A"	87	83	6.91
21	A"	61	59	52.41

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	0.353	0.000
O2	-0.962	0.252	0.000
O3	1.915	0.779	0.000
C4	-1.285	-1.126	0.000
H5	2.135	1.319	0.765
H6	2.135	1.319	-0.765
H7	-2.371	-1.205	0.000
H8	-0.905	-1.640	-0.889
H9	-0.905	-1.640	0.889

	H1	O2	O3	C4	H5	H6	H7	H8	H9
H1		0.9669	1.9616	1.9592	2.4651	2.4651	2.8373	2.3622	2.3622
O2	0.9669		2.9243	1.4155	3.3633	3.3633	2.0274	2.0915	2.0915
O3	1.9616	2.9243		3.7244	0.9617	0.9617	4.7232	3.8202	3.8202
C4	1.9592	1.4155	3.7244		4.2732	4.2732	1.0889	1.0952	1.0952
H5	2.4651	3.3633	0.9617	4.2732		1.5302	5.2213	4.5531	4.2439
H6	2.4651	3.3633	0.9617	4.2732	1.5302		5.2213	4.2439	4.5531
H7	2.8373	2.0274	4.7232	1.0889	5.2213	5.2213		1.7694	1.7694
H8	2.3622	2.0915	3.8202	1.0952	4.5531	4.2439	1.7694		1.7773
H9	2.3622	2.0915	3.8202	1.0952	4.2439	4.5531	1.7694	1.7773

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	109.190	H1	O3	H5	110.216
H1	O3	H6	110.216	O2	H1	O3	173.399
O2	C4	H7	107.386	O2	C4	H8	112.196
O2	C4	H9	112.196	H5	O3	H6	105.427
H7	C4	H8	108.219	H7	C4	H9	108.219
H8	C4	H9	108.475

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

using model chemistry: B3LYP/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
	2.497	0.791	0.000	2.619
CHELPG
AIM
ESP

	x	y	z
x	4.709	0.456	0.000
y	0.456	4.608	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: B3LYP/6-311+G(3df,2pd)

States and conformations

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