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	hartrees
Energy at 0K	-191.071582
Energy at 298.15K	-191.077378
Counterpoise corrected energy	-191.060252
CP Energy at 298.15K	-191.065664
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	79.313830

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3458	3337	0.40
2	A'	3224	3111	523.96
3	A'	3086	2978	102.35
4	A'	2950	2847	91.16
5	A'	1682	1623	44.24
6	A'	1593	1537	1.58
7	A'	1542	1488	2.19
8	A'	1513	1460	66.76
9	A'	1140	1100	22.89
10	A'	1027	991	59.08
11	A'	379	366	326.61
12	A'	268	258	5.76
13	A'	101	98	55.57
14	A"	3591	3465	12.58
15	A"	2969	2864	124.68
16	A"	1566	1511	0.82
17	A"	1164	1123	0.23
18	A"	978	944	146.17
19	A"	279	269	12.67
20	A"	132	127	11.98
21	A"	68	66	74.29

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	0.384	0.000
O2	-0.924	-0.022	0.000
O3	1.448	1.295	0.000
C4	-0.768	-1.458	0.000
H5	1.338	1.886	0.793
H6	1.338	1.886	-0.793
H7	-1.774	-1.890	0.000
H8	-0.241	-1.850	-0.888
H9	-0.241	-1.850	0.888

	H1	O2	O3	C4	H5	H6	H7	H8	H9
H1		1.0095	1.7103	1.9962	2.1619	2.1619	2.8845	2.4169	2.4169
O2	1.0095		2.7129	1.4445	3.0637	3.0637	2.0523	2.1443	2.1443
O3	1.7103	2.7129		3.5339	0.9952	0.9952	4.5303	3.6788	3.6788
C4	1.9962	1.4445	3.5339		4.0310	4.0310	1.0947	1.1045	1.1045
H5	2.1619	3.0637	0.9952	4.0310		1.5851	4.9571	4.3911	4.0580
H6	2.1619	3.0637	0.9952	4.0310	1.5851		4.9571	4.0580	4.3911
H7	2.8845	2.0523	4.5303	1.0947	4.9571	4.9571		1.7718	1.7718
H8	2.4169	2.1443	3.6788	1.1045	4.3911	4.0580	1.7718		1.7758
H9	2.4169	2.1443	3.6788	1.1045	4.0580	4.3911	1.7718	1.7758

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	107.542	H1	O3	H5	102.869
H1	O3	H6	102.869	O2	H1	O3	171.582
O2	C4	H7	107.041	O2	C4	H8	113.871
O2	C4	H9	113.871	H5	O3	H6	105.564
H7	C4	H8	107.345	H7	C4	H9	107.345
H8	C4	H9	107.009

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

using model chemistry: B3LYP/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	0.329
2	O	-0.612
3	O	-0.599
4	C	-0.309
5	H	0.356
6	H	0.356
7	H	0.185
8	H	0.147
9	H	0.147

	x	y	z	Total
	2.203	2.391	0.000	3.251
CHELPG
AIM
ESP

	x	y	z
x	2.638	0.484	0.000
y	0.484	3.530	0.000
z	0.000	0.000	2.827

<r²>	91.181
(<r²>)^1/2	9.549

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

using model chemistry: B3LYP/3-21G

States and conformations

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