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	hartrees
Energy at 0K	-192.132673
Energy at 298.15K	-192.138026
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3731	3574	5.35
2	A'	3623	3471	381.60
3	A'	3107	2977	58.55
4	A'	2977	2852	82.95
5	A'	1711	1639	79.31
6	A'	1546	1481	1.97
7	A'	1514	1450	9.58
8	A'	1466	1404	56.74
9	A'	1133	1085	13.21
10	A'	1096	1050	103.80
11	A'	289	277	248.39
12	A'	186	178	13.81
13	A'	83	80	36.35
14	A"	3848	3686	40.42
15	A"	3011	2884	105.24
16	A"	1525	1461	0.54
17	A"	1187	1137	0.93
18	A"	738	707	156.92
19	A"	229	219	0.10
20	A"	106	102	0.25
21	A"	66	63	70.91

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	0.363	0.000
O2	-0.970	0.246	0.000
O3	1.872	0.798	0.000
C4	-1.235	-1.140	0.000
H5	2.091	1.352	0.765
H6	2.091	1.352	-0.765
H7	-2.322	-1.267	0.000
H8	-0.836	-1.655	-0.891
H9	-0.836	-1.655	0.891

	H1	O2	O3	C4	H5	H6	H7	H8	H9
H1		0.9766	1.9221	1.9453	2.4361	2.4361	2.8371	2.3591	2.3591
O2	0.9766		2.8949	1.4114	3.3428	3.3428	2.0293	2.1036	2.1036
O3	1.9221	2.8949		3.6618	0.9693	0.9693	4.6751	3.7613	3.7613
C4	1.9453	1.4114	3.6618		4.2254	4.2254	1.0951	1.1032	1.1032
H5	2.4361	3.3428	0.9693	4.2254		1.5300	5.1882	4.5112	4.1982
H6	2.4361	3.3428	0.9693	4.2254	1.5300		5.1882	4.1982	4.5112
H7	2.8371	2.0293	4.6751	1.0951	5.1882	5.1882		1.7755	1.7755
H8	2.3591	2.1036	3.7613	1.1032	4.5112	4.1982	1.7755		1.7819
H9	2.3591	2.1036	3.7613	1.1032	4.1982	4.5112	1.7755	1.7819

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	107.698	H1	O3	H5	110.426
H1	O3	H6	110.426	O2	H1	O3	173.795
O2	C4	H7	107.443	O2	C4	H8	112.981
O2	C4	H9	112.981	H5	O3	H6	104.224
H7	C4	H8	107.737	H7	C4	H9	107.737
H8	C4	H9	107.721

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

using model chemistry: B3LYPultrafine_cp_opt/6-31G*

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	-0.775
4	C	0.000
5	H	0.387
6	H	0.387
7	H	0.000
8	H	0.000
9	H	0.000

	x	y	z	Total
	2.834	1.210	0.000	3.081
CHELPG
AIM
ESP

	x	y	z
x	0.464	-0.123	0.000
y	-0.123	0.757	0.000
z	0.000	0.000	1.102

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYPultrafine_cp_opt/6-31G*

States and conformations

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