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	hartrees
Energy at 0K	-191.160055
Energy at 298.15K	-191.165028
Counterpoise corrected energy	-191.159933
CP Energy at 298.15K	-191.164892
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	78.036499

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4119	3749	22.45
2	A'	4107	3739	297.54
3	A'	3232	2942	55.03
4	A'	3132	2852	76.63
5	A'	1750	1593	98.44
6	A'	1630	1484	4.19
7	A'	1607	1463	6.60
8	A'	1516	1380	42.25
9	A'	1188	1082	9.41
10	A'	1180	1074	125.24
11	A'	196	179	220.01
12	A'	128	117	16.31
13	A'	63	57	35.13
14	A"	4216	3838	110.84
15	A"	3171	2887	82.62
16	A"	1619	1474	2.44
17	A"	1279	1165	2.67
18	A"	605	551	144.59
19	A"	179	163	7.52
20	A"	86	78	14.40
21	A"	60	55	28.79

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	0.411	0.000
O2	-0.938	0.501	0.000
O3	2.100	0.274	0.000
C4	-1.540	-0.758	0.000
H5	2.553	0.609	0.755
H6	2.553	0.609	-0.755
H7	-2.611	-0.611	0.000
H8	-1.275	-1.335	-0.882
H9	-1.275	-1.335	0.882

	H1	O2	O3	C4	H5	H6	H7	H8	H9
H1		0.9426	2.1047	1.9335	2.6691	2.6691	2.8041	2.3350	2.3350
O2	0.9426		3.0470	1.3950	3.5732	3.5732	2.0085	2.0641	2.0641
O3	2.1047	3.0470		3.7835	0.9415	0.9415	4.7937	3.8414	3.8414
C4	1.9335	1.3950	3.7835		4.3801	4.3801	1.0811	1.0866	1.0866
H5	2.6691	3.5732	0.9415	4.3801		1.5096	5.3592	4.5940	4.2945
H6	2.6691	3.5732	0.9415	4.3801	1.5096		5.3592	4.2945	4.5940
H7	2.8041	2.0085	4.7937	1.0811	5.3592	5.3592		1.7569	1.7569
H8	2.3350	2.0641	3.8414	1.0866	4.5940	4.2945	1.7569		1.7634
H9	2.3350	2.0641	3.8414	1.0866	4.2945	4.5940	1.7569	1.7634

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	110.098	H1	O3	H5	117.141
H1	O3	H6	117.141	O2	H1	O3	178.299
O2	C4	H7	107.741	O2	C4	H8	111.961
O2	C4	H9	111.961	H5	O3	H6	106.577
H7	C4	H8	108.288	H7	C4	H9	108.288
H8	C4	H9	108.475

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

using model chemistry: HF/aug-cc-pVTZ

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	0.303
2	O	-0.553
3	O	-0.415
4	C	-0.694
5	H	0.200
6	H	0.200
7	H	0.335
8	H	0.312
9	H	0.312

	x	y	z	Total
	2.958	-0.248	0.000	2.969
CHELPG
AIM
ESP

	x	y	z
x	4.396	0.284	0.000
y	0.284	4.039	0.000
z	0.000	0.000	3.890

<r²>	103.795
(<r²>)^1/2	10.188

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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