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	hartrees
Energy at 0K	-192.176682
Energy at 298.15K	-192.181754
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3805	3669	10.11
2	A'	3719	3586	396.17
3	A'	3116	3004	42.87
4	A'	2990	2883	85.37
5	A'	1611	1554	94.24
6	A'	1513	1459	3.19
7	A'	1484	1431	9.37
8	A'	1404	1353	39.82
9	A'	1109	1070	15.99
10	A'	1070	1031	112.12
11	A'	252	243	272.64
12	A'	152	147	14.48
13	A'	69	67	53.75
14	A"	3923	3783	79.76
15	A"	3036	2927	77.17
16	A"	1500	1446	1.91
17	A"	1175	1133	0.31
18	A"	672	648	157.21
19	A"	186	179	0.93
20	A"	82	79	21.30
21	A"	56	54	53.09

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	0.341	0.000
O2	-0.967	0.242	0.000
O3	1.926	0.801	0.000
C4	-1.295	-1.139	0.000
H5	2.155	1.334	0.772
H6	2.155	1.334	-0.772
H7	-2.386	-1.211	0.000
H8	-0.915	-1.657	-0.893
H9	-0.915	-1.657	0.893

	H1	O2	O3	C4	H5	H6	H7	H8	H9
H1		0.9716	1.9798	1.9665	2.4953	2.4953	2.8463	2.3721	2.3721
O2	0.9716		2.9457	1.4196	3.3960	3.3960	2.0314	2.0994	2.0994
O3	1.9798	2.9457		3.7596	0.9658	0.9658	4.7578	3.8610	3.8610
C4	1.9665	1.4196	3.7596		4.3143	4.3143	1.0933	1.1000	1.1000
H5	2.4953	3.3960	0.9658	4.3143		1.5440	5.2625	4.5981	4.2879
H6	2.4953	3.3960	0.9658	4.3143	1.5440		5.2625	4.2879	4.5981
H7	2.8463	2.0314	4.7578	1.0933	5.2625	5.2625		1.7775	1.7775
H8	2.3721	2.0994	3.8610	1.1000	4.5981	4.2879	1.7775		1.7854
H9	2.3721	2.0994	3.8610	1.1000	4.2879	4.5981	1.7775	1.7854

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	109.211	H1	O3	H5	111.056
H1	O3	H6	111.056	O2	H1	O3	172.414
O2	C4	H7	107.167	O2	C4	H8	112.241
O2	C4	H9	112.241	H5	O3	H6	106.134
H7	C4	H8	108.275	H7	C4	H9	108.275
H8	C4	H9	108.494

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

using model chemistry: B3LYP_cp_opt/6-31+G**

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	-0.708
4	C	0.000
5	H	0.354
6	H	0.354
7	H	0.000
8	H	0.000
9	H	0.000

	x	y	z	Total
	2.652	0.780	0.000	2.764
CHELPG
AIM
ESP

	x	y	z
x	0.993	0.001	0.000
y	0.001	0.991	0.000
z	0.000	0.000	1.168

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP_cp_opt/6-31+G**

States and conformations

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