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	hartrees
Energy at 0K	-191.155668
Energy at 298.15K	-191.160672
Counterpoise corrected energy	-191.155314
CP Energy at 298.15K	-191.160254
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	78.150968

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4144	3755	35.42
2	A'	4133	3744	297.36
3	A'	3232	2928	54.84
4	A'	3131	2837	75.72
5	A'	1751	1586	97.95
6	A'	1631	1478	4.19
7	A'	1608	1457	6.50
8	A'	1520	1377	45.18
9	A'	1191	1079	16.07
10	A'	1184	1072	118.99
11	A'	206	187	223.57
12	A'	134	121	16.00
13	A'	64	58	39.66
14	A"	4239	3840	113.17
15	A"	3170	2872	82.48
16	A"	1621	1469	2.50
17	A"	1281	1161	2.66
18	A"	621	563	150.78
19	A"	181	164	5.89
20	A"	87	78	11.01
21	A"	61	55	38.13

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	0.400	0.000
O2	-0.939	0.480	0.000
O3	2.094	0.307	0.000
C4	-1.528	-0.783	0.000
H5	2.517	0.679	0.754
H6	2.517	0.679	-0.754
H7	-2.600	-0.646	0.000
H8	-1.257	-1.357	-0.881
H9	-1.257	-1.357	0.881

	H1	O2	O3	C4	H5	H6	H7	H8	H9
H1		0.9422	2.0965	1.9321	2.6424	2.6424	2.8026	2.3336	2.3336
O2	0.9422		3.0382	1.3932	3.5429	3.5429	2.0070	2.0624	2.0624
O3	2.0965	3.0382		3.7824	0.9407	0.9407	4.7902	3.8445	3.8445
C4	1.9321	1.3932	3.7824		4.3663	4.3663	1.0808	1.0863	1.0863
H5	2.6424	3.5429	0.9407	4.3663		1.5074	5.3394	4.5897	4.2904
H6	2.6424	3.5429	0.9407	4.3663	1.5074		5.3394	4.2904	4.5897
H7	2.8026	2.0070	4.7902	1.0808	5.3394	5.3394		1.7563	1.7563
H8	2.3336	2.0624	3.8445	1.0863	4.5897	4.2904	1.7563		1.7627
H9	2.3336	2.0624	3.8445	1.0863	4.2904	4.5897	1.7563	1.7627

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	110.142	H1	O3	H5	115.565
H1	O3	H6	115.565	O2	H1	O3	177.687
O2	C4	H7	107.763	O2	C4	H8	111.971
O2	C4	H9	111.971	H5	O3	H6	106.491
H7	C4	H8	108.276	H7	C4	H9	108.276
H8	C4	H9	108.456

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

using model chemistry: HF/6-311+G(3df,2pd)

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	0.215
2	O	-0.637
3	O	-0.244
4	C	0.423
5	H	0.119
6	H	0.119
7	H	0.003
8	H	0.001
9	H	0.001

	x	y	z	Total
	2.887	-0.108	0.000	2.889
CHELPG
AIM
ESP

	x	y	z
x	4.217	0.282	0.000
y	0.282	3.880	0.000
z	0.000	0.000	3.728

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-311+G(3df,2pd)

States and conformations

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