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	hartrees
Energy at 0K	-192.249972
Energy at 298.15K	-192.255102
Counterpoise corrected energy	-192.249868
CP Energy at 298.15K	-192.254984
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	78.213566

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3791	3668	7.90
2	A'	3695	3575	419.48
3	A'	3092	2991	38.74
4	A'	2981	2884	77.41
5	A'	1629	1577	76.20
6	A'	1510	1461	3.55
7	A'	1477	1429	3.91
8	A'	1416	1370	35.46
9	A'	1112	1075	9.47
10	A'	1059	1025	104.08
11	A'	246	238	197.42
12	A'	156	151	9.03
13	A'	75	72	34.62
14	A"	3890	3764	83.16
15	A"	3020	2922	64.76
16	A"	1497	1449	2.41
17	A"	1172	1134	0.55
18	A"	661	640	103.82
19	A"	190	184	0.33
20	A"	88	85	7.88
21	A"	68	66	48.45

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	0.358	0.000
O2	-0.963	0.263	0.000
O3	1.919	0.763	0.000
C4	-1.293	-1.116	0.000
H5	2.157	1.294	0.766
H6	2.157	1.294	-0.766
H7	-2.379	-1.190	0.000
H8	-0.914	-1.632	-0.889
H9	-0.914	-1.632	0.889

	H1	O2	O3	C4	H5	H6	H7	H8	H9
H1		0.9676	1.9611	1.9610	2.4732	2.4732	2.8389	2.3636	2.3636
O2	0.9676		2.9249	1.4176	3.3744	3.3744	2.0291	2.0932	2.0932
O3	1.9611	2.9249		3.7209	0.9625	0.9625	4.7212	3.8143	3.8143
C4	1.9610	1.4176	3.7209		4.2779	4.2779	1.0892	1.0954	1.0954
H5	2.4732	3.3744	0.9625	4.2779		1.5321	5.2289	4.5535	4.2438
H6	2.4732	3.3744	0.9625	4.2779	1.5321		5.2289	4.2438	4.5535
H7	2.8389	2.0291	4.7212	1.0892	5.2289	5.2289		1.7700	1.7700
H8	2.3636	2.0932	3.8143	1.0954	4.5535	4.2438	1.7700		1.7781
H9	2.3636	2.0932	3.8143	1.0954	4.2438	4.5535	1.7700	1.7781

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	109.139	H1	O3	H5	110.863
H1	O3	H6	110.863	O2	H1	O3	173.788
O2	C4	H7	107.355	O2	C4	H8	112.171
O2	C4	H9	112.171	H5	O3	H6	105.477
H7	C4	H8	108.243	H7	C4	H9	108.243
H8	C4	H9	108.512

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

using model chemistry: B3LYPultrafine/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	0.264
2	O	-0.491
3	O	-0.349
4	C	-0.504
5	H	0.175
6	H	0.175
7	H	0.257
8	H	0.236
9	H	0.236

	x	y	z	Total
	2.535	0.746	0.000	2.642
CHELPG
AIM
ESP

	x	y	z
x	4.963	0.469	0.000
y	0.469	4.892	0.000
z	0.000	0.000	4.384

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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