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	hartrees
Energy at 0K	-191.055073
Energy at 298.15K	-191.060280
HF Energy	-191.055073
Counterpoise corrected energy	-191.053672
CP Energy at 298.15K	-191.058849
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	78.668433

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4070	3657	36.39
2	A'	4053	3642	311.63
3	A'	3286	2952	69.81
4	A'	3174	2852	72.22
5	A'	1823	1638	109.47
6	A'	1666	1497	2.06
7	A'	1639	1473	14.16
8	A'	1558	1400	64.22
9	A'	1208	1086	10.87
10	A'	1200	1078	126.48
11	A'	267	240	282.69
12	A'	162	146	13.96
13	A'	62	55	52.09
14	A"	4181	3756	89.74
15	A"	3214	2888	113.62
16	A"	1652	1485	0.35
17	A"	1292	1161	3.99
18	A"	684	614	190.50
19	A"	207	186	0.03
20	A"	90	81	10.55
21	A"	66	59	66.81

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	0.362	0.000
O2	-0.950	0.350	0.000
O3	2.003	0.565	0.000
C4	-1.394	-0.972	0.000
H5	2.272	1.069	0.757
H6	2.272	1.069	-0.757
H7	-2.477	-0.956	0.000
H8	-1.063	-1.517	-0.882
H9	-1.063	-1.517	0.882

	H1	O2	O3	C4	H5	H6	H7	H8	H9
H1		0.9505	2.0135	1.9293	2.4975	2.4975	2.8050	2.3317	2.3317
O2	0.9505		2.9614	1.3948	3.3877	3.3877	2.0086	2.0683	2.0683
O3	2.0135	2.9614		3.7291	0.9483	0.9483	4.7309	3.8097	3.8097
C4	1.9293	1.3948	3.7291		4.2643	4.2643	1.0824	1.0885	1.0885
H5	2.4975	3.3877	0.9483	4.2643		1.5135	5.2178	4.5275	4.2224
H6	2.4975	3.3877	0.9483	4.2643	1.5135		5.2178	4.2224	4.5275
H7	2.8050	2.0086	4.7309	1.0824	5.2178	5.2178		1.7584	1.7584
H8	2.3317	2.0683	3.8097	1.0885	4.5275	4.2224	1.7584		1.7638
H9	2.3317	2.0683	3.8097	1.0885	4.2224	4.5275	1.7584	1.7638

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	109.235	H1	O3	H5	109.645
H1	O3	H6	109.645	O2	H1	O3	174.875
O2	C4	H7	107.692	O2	C4	H8	112.202
O2	C4	H9	112.202	H5	O3	H6	105.883
H7	C4	H8	108.185	H7	C4	H9	108.185
H8	C4	H9	108.228

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

using model chemistry: HF/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	0.486
2	O	-0.778
3	O	-0.874
4	C	-0.156
5	H	0.450
6	H	0.450
7	H	0.159
8	H	0.131
9	H	0.131

	x	y	z	Total
	2.762	0.655	0.000	2.839
CHELPG
AIM
ESP

	x	y	z
x	3.175	0.353	0.000
y	0.353	2.836	0.000
z	0.000	0.000	2.926

<r²>	99.998
(<r²>)^1/2	10.000

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

using model chemistry: HF/6-31G*

States and conformations

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