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	hartrees
Energy at 0K	-190.001650
Energy at 298.15K	-190.007279
Counterpoise corrected energy	-189.994587
CP Energy at 298.15K	-190.000047
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	79.411460

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3836	3474	4.09
2	A'	3729	3377	485.05
3	A'	3265	2957	66.55
4	A'	3157	2859	57.36
5	A'	1791	1622	88.14
6	A'	1704	1543	1.45
7	A'	1645	1489	4.40
8	A'	1579	1430	78.31
9	A'	1211	1096	32.59
10	A'	1117	1011	68.94
11	A'	312	283	336.28
12	A'	230	208	24.90
13	A'	90	81	70.73
14	A"	3965	3591	48.50
15	A"	3184	2884	111.15
16	A"	1689	1529	0.89
17	A"	1259	1140	1.66
18	A"	903	818	228.73
19	A"	248	225	0.23
20	A"	118	107	0.17
21	A"	78	71	84.02

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	0.415	0.000
O2	-0.944	0.177	0.000
O3	1.719	0.948	0.000
C4	-1.098	-1.246	0.000
H5	1.933	1.467	0.786
H6	1.933	1.467	-0.786
H7	-2.158	-1.453	0.000
H8	-0.662	-1.713	-0.879
H9	-0.662	-1.713	0.879

	H1	O2	O3	C4	H5	H6	H7	H8	H9
H1		0.9733	1.7999	1.9908	2.3372	2.3372	2.8545	2.3961	2.3961
O2	0.9733		2.7722	1.4315	3.2494	3.2494	2.0332	2.1044	2.1044
O3	1.7999	2.7722		3.5705	0.9663	0.9663	4.5608	3.6776	3.6776
C4	1.9908	1.4315	3.5705		4.1431	4.1431	1.0806	1.0873	1.0873
H5	2.3372	3.2494	0.9663	4.1431		1.5729	5.0879	4.4298	4.1058
H6	2.3372	3.2494	0.9663	4.1431	1.5729		5.0879	4.1058	4.4298
H7	2.8545	2.0332	4.5608	1.0806	5.0879	5.0879		1.7554	1.7554
H8	2.3961	2.1044	3.6776	1.0873	4.4298	4.1058	1.7554		1.7585
H9	2.3961	2.1044	3.6776	1.0873	4.1058	4.4298	1.7554	1.7585

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	110.306	H1	O3	H5	111.749
H1	O3	H6	111.749	O2	H1	O3	176.903
O2	C4	H7	107.243	O2	C4	H8	112.614
O2	C4	H9	112.614	H5	O3	H6	108.945
H7	C4	H8	108.135	H7	C4	H9	108.135
H8	C4	H9	107.926

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

using model chemistry: HF/3-21G

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	0.405
2	O	-0.740
3	O	-0.723
4	C	-0.249
5	H	0.395
6	H	0.395
7	H	0.197
8	H	0.160
9	H	0.160

	x	y	z	Total
	3.323	1.322	0.000	3.577
CHELPG
AIM
ESP

	x	y	z
x	2.626	0.544	0.000
y	0.544	2.732	0.000
z	0.000	0.000	2.657

<r²>	92.998
(<r²>)^1/2	9.644

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

using model chemistry: HF/3-21G

States and conformations

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