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	hartrees
Energy at 0K	-191.071581
Energy at 298.15K	-191.077348
Counterpoise corrected energy	-191.060251
CP Energy at 298.15K	-191.065732
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	79.310576

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3457	3336	0.40
2	A'	3225	3112	524.75
3	A'	3086	2978	101.67
4	A'	2950	2847	91.11
5	A'	1682	1623	44.32
6	A'	1593	1537	1.55
7	A'	1543	1489	2.11
8	A'	1514	1461	67.12
9	A'	1141	1101	22.91
10	A'	1027	991	58.97
11	A'	378	365	326.11
12	A'	267	258	6.08
13	A'	101	98	56.72
14	A"	3589	3463	12.55
15	A"	2968	2864	124.56
16	A"	1567	1512	0.82
17	A"	1164	1123	0.22
18	A"	977	943	146.04
19	A"	277	267	12.71
20	A"	130	126	9.68
21	A"	57	55	76.73

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	0.383	0.000
O2	-0.923	-0.027	0.000
O3	1.442	1.303	0.000
C4	-0.762	-1.462	0.000
H5	1.326	1.894	0.793
H6	1.326	1.894	-0.793
H7	-1.767	-1.897	0.000
H8	-0.234	-1.853	-0.888
H9	-0.234	-1.853	0.888

	H1	O2	O3	C4	H5	H6	H7	H8	H9
H1		1.0094	1.7104	1.9962	2.1611	2.1611	2.8844	2.4169	2.4169
O2	1.0094		2.7126	1.4445	3.0617	3.0617	2.0523	2.1443	2.1443
O3	1.7104	2.7126		3.5359	0.9953	0.9953	4.5316	3.6817	3.6817
C4	1.9962	1.4445	3.5359		4.0314	4.0314	1.0947	1.1045	1.1045
H5	2.1611	3.0617	0.9953	4.0314		1.5850	4.9565	4.3927	4.0597
H6	2.1611	3.0617	0.9953	4.0314	1.5850		4.9565	4.0597	4.3927
H7	2.8844	2.0523	4.5316	1.0947	4.9565	4.9565		1.7718	1.7718
H8	2.4169	2.1443	3.6817	1.1045	4.3927	4.0597	1.7718		1.7759
H9	2.4169	2.1443	3.6817	1.1045	4.0597	4.3927	1.7718	1.7759

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	107.549	H1	O3	H5	102.801
H1	O3	H6	102.801	O2	H1	O3	171.391
O2	C4	H7	107.041	O2	C4	H8	113.872
O2	C4	H9	113.872	H5	O3	H6	105.550
H7	C4	H8	107.344	H7	C4	H9	107.344
H8	C4	H9	107.011

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

using model chemistry: B3LYPultrafine/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
	2.180	2.398	0.000	3.241
CHELPG
AIM
ESP

	x	y	z
x	2.633	0.479	0.000
y	0.479	3.535	0.000
z	0.000	0.000	2.827

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYPultrafine/3-21G

States and conformations

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