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	hartrees
Energy at 0K	-191.151665
Energy at 298.15K	-191.156780
HF Energy	-191.151665
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	78.568006

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4119	3743	4.70
2	A'	4102	3727	319.55
3	A'	3244	2948	63.17
4	A'	3137	2851	75.62
5	A'	1735	1576	94.68
6	A'	1631	1482	4.07
7	A'	1615	1468	12.63
8	A'	1521	1382	46.34
9	A'	1192	1083	25.26
10	A'	1179	1072	115.95
11	A'	210	191	270.82
12	A'	152	138	29.31
13	A'	68	62	35.09
14	A"	4220	3834	102.20
15	A"	3177	2886	100.57
16	A"	1617	1469	1.22
17	A"	1282	1165	3.09
18	A"	654	595	200.31
19	A"	195	178	11.29
20	A"	91	83	19.50
21	A"	67	61	22.12

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	0.408	0.000
O2	-0.944	0.445	0.000
O3	2.039	0.395	0.000
C4	-1.466	-0.850	0.000
H5	2.456	0.780	0.753
H6	2.456	0.780	-0.753
H7	-2.545	-0.771	0.000
H8	-1.166	-1.411	-0.882
H9	-1.166	-1.411	0.882

	H1	O2	O3	C4	H5	H6	H7	H8	H9
H1		0.9448	2.0395	1.9318	2.5953	2.5953	2.8053	2.3337	2.3337
O2	0.9448		2.9840	1.3958	3.4982	3.4982	2.0107	2.0668	2.0668
O3	2.0395	2.9840		3.7202	0.9426	0.9426	4.7308	3.7834	3.7834
C4	1.9318	1.3958	3.7202		4.3133	4.3133	1.0818	1.0878	1.0878
H5	2.5953	3.4982	0.9426	4.3133		1.5063	5.2899	4.5375	4.2347
H6	2.5953	3.4982	0.9426	4.3133	1.5063		5.2899	4.2347	4.5375
H7	2.8053	2.0107	4.7308	1.0818	5.2899	5.2899		1.7577	1.7577
H8	2.3337	2.0668	3.7834	1.0878	4.5375	4.2347	1.7577		1.7636
H9	2.3337	2.0668	3.7834	1.0878	4.2347	4.5375	1.7577	1.7636

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	109.738	H1	O3	H5	116.032
H1	O3	H6	116.032	O2	H1	O3	178.131
O2	C4	H7	107.828	O2	C4	H8	112.050
O2	C4	H9	112.050	H5	O3	H6	106.069
H7	C4	H8	108.229	H7	C4	H9	108.229
H8	C4	H9	108.320

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

using model chemistry: HF/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	0.304
2	O	-0.479
3	O	-0.585
4	C	-0.009
5	H	0.297
6	H	0.297
7	H	0.074
8	H	0.051
9	H	0.051

	x	y	z	Total
	3.445	-0.469	0.000	3.477
CHELPG
AIM
ESP

	x	y	z
x	3.675	0.212	0.000
y	0.212	3.126	0.000
z	0.000	0.000	3.316

<r²>	100.244
(<r²>)^1/2	10.012

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

using model chemistry: HF/TZVP

States and conformations

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