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	hartrees
Energy at 0K	-192.013822
Energy at 298.15K	-192.018963
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3817	3779	71.74
2	A	3718	3680	8.72
3	A	3575	3539	463.03
4	A	3030	3000	37.92
5	A	2950	2920	66.07
6	A	2907	2878	82.81
7	A	1595	1579	67.38
8	A	1460	1445	2.79
9	A	1443	1428	2.26
10	A	1423	1409	3.38
11	A	1383	1369	35.03
12	A	1132	1121	0.18
13	A	1081	1070	2.85
14	A	1039	1029	105.14
15	A	673	667	95.14
16	A	263	260	203.36
17	A	195	193	0.08
18	A	160	159	6.25
19	A	86	85	3.20
20	A	75	75	34.74
21	A	68	67	59.64

Atom	x (Å)	y (Å)	z (Å)
H1	-0.180	0.302	0.000
O2	0.719	0.685	-0.000
O3	-2.045	-0.233	0.000
C4	1.657	-0.382	0.000
H5	-2.475	0.175	-0.767
H6	-2.475	0.175	0.767
H7	2.660	0.065	-0.000
H8	1.568	-1.022	0.896
H9	1.568	-1.022	-0.896

	H1	O2	O3	C4	H5	H6	H7	H8	H9
H1		0.9774	1.9400	1.9607	2.4233	2.4233	2.8504	2.3694	2.3694
O2	0.9774		2.9125	1.4206	3.3246	3.3247	2.0378	2.1067	2.1067
O3	1.9400	2.9125		3.7052	0.9698	0.9698	4.7145	3.8051	3.8051
C4	1.9607	1.4206	3.7052		4.2399	4.2400	1.0978	1.1049	1.1049
H5	2.4233	3.3246	0.9698	4.2399		1.5346	5.1937	4.5330	4.2189
H6	2.4233	3.3247	0.9698	4.2400	1.5346		5.1938	4.2190	4.5330
H7	2.8504	2.0378	4.7145	1.0978	5.1937	5.1938		1.7825	1.7825
H8	2.3694	2.1067	3.8051	1.1049	4.5330	4.2190	1.7825		1.7913
H9	2.3694	2.1067	3.8051	1.1049	4.2189	4.5330	1.7825	1.7913

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	108.287	H1	O3	H5	108.091
H1	O3	H6	108.092	O2	H1	O3	172.975
O2	C4	H7	107.333	O2	C4	H8	112.467
O2	C4	H9	112.467	H5	O3	H6	104.597
H7	C4	H8	108.039	H7	C4	H9	108.039
H8	C4	H9	108.316

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

using model chemistry: PBEPBEultrafine_cp_opt/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	0.000
2	O	0.000
3	O	-0.370
4	C	0.000
5	H	0.187
6	H	0.183
7	H	0.000
8	H	0.000
9	H	0.000

	x	y	z	Total
	-2.550	-0.357	0.000	2.575
CHELPG
AIM
ESP

	x	y	z
x	1.353	-0.036	-0.044
y	-0.036	1.397	0.055
z	-0.044	0.055	1.540

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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