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	hartrees
Energy at 0K	-192.249974
Energy at 298.15K	-192.255027
Counterpoise corrected energy	-192.249867
CP Energy at 298.15K	-192.254867
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	78.214793

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3791	3668	7.83
2	A'	3696	3576	419.83
3	A'	3092	2992	38.70
4	A'	2981	2884	77.41
5	A'	1629	1576	76.15
6	A'	1510	1461	3.54
7	A'	1476	1428	3.96
8	A'	1417	1371	35.74
9	A'	1112	1076	9.69
10	A'	1059	1025	103.62
11	A'	239	232	192.30
12	A'	155	150	11.03
13	A'	76	73	37.93
14	A"	3890	3763	83.12
15	A"	3021	2923	64.75
16	A"	1497	1448	2.40
17	A"	1172	1134	0.54
18	A"	661	639	103.79
19	A"	181	175	0.57
20	A"	83	80	9.14
21	A"	44	43	47.00

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	0.358	0.000
O2	-0.963	0.261	0.000
O3	1.918	0.766	0.000
C4	-1.291	-1.118	0.000
H5	2.155	1.298	0.766
H6	2.155	1.298	-0.766
H7	-2.378	-1.193	0.000
H8	-0.912	-1.633	-0.889
H9	-0.912	-1.633	0.889

	H1	O2	O3	C4	H5	H6	H7	H8	H9
H1		0.9676	1.9608	1.9610	2.4725	2.4725	2.8390	2.3636	2.3636
O2	0.9676		2.9245	1.4177	3.3735	3.3735	2.0291	2.0932	2.0932
O3	1.9608	2.9245		3.7212	0.9625	0.9625	4.7213	3.8149	3.8149
C4	1.9610	1.4177	3.7212		4.2778	4.2778	1.0892	1.0954	1.0954
H5	2.4725	3.3735	0.9625	4.2778		1.5321	5.2285	4.5538	4.2442
H6	2.4725	3.3735	0.9625	4.2778	1.5321		5.2285	4.2442	4.5538
H7	2.8390	2.0291	4.7213	1.0892	5.2285	5.2285		1.7701	1.7701
H8	2.3636	2.0932	3.8149	1.0954	4.5538	4.2442	1.7701		1.7780
H9	2.3636	2.0932	3.8149	1.0954	4.2442	4.5538	1.7701	1.7780

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	109.140	H1	O3	H5	110.834
H1	O3	H6	110.834	O2	H1	O3	173.730
O2	C4	H7	107.355	O2	C4	H8	112.169
O2	C4	H9	112.169	H5	O3	H6	105.472
H7	C4	H8	108.247	H7	C4	H9	108.247
H8	C4	H9	108.508

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

using model chemistry: B3LYP/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	-0.348
4	C	-0.503
5	H	0.175
6	H	0.175
7	H	0.257
8	H	0.236
9	H	0.236

	x	y	z	Total
	2.531	0.751	0.000	2.640
CHELPG
AIM
ESP

	x	y	z
x	4.961	0.469	0.000
y	0.469	4.893	0.000
z	0.000	0.000	4.384

<r²>	100.307
(<r²>)^1/2	10.015

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

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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