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	hartrees
Energy at 0K	-192.132673
Energy at 298.15K	-192.138002
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3731	3583	5.32
2	A'	3625	3481	381.92
3	A'	3108	2985	58.50
4	A'	2977	2859	82.94
5	A'	1711	1643	79.35
6	A'	1546	1484	1.99
7	A'	1514	1454	9.47
8	A'	1466	1407	56.91
9	A'	1133	1088	13.16
10	A'	1096	1053	103.82
11	A'	289	278	248.70
12	A'	186	178	13.60
13	A'	83	80	36.63
14	A"	3848	3695	40.33
15	A"	3011	2892	105.23
16	A"	1525	1464	0.54
17	A"	1187	1140	0.93
18	A"	738	709	156.78
19	A"	226	217	0.12
20	A"	105	101	0.37
21	A"	57	55	70.99

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	0.362	0.000
O2	-0.969	0.243	0.000
O3	1.871	0.803	0.000
C4	-1.233	-1.143	0.000
H5	2.086	1.358	0.765
H6	2.086	1.358	-0.765
H7	-2.320	-1.271	0.000
H8	-0.834	-1.657	-0.891
H9	-0.834	-1.657	0.891

	H1	O2	O3	C4	H5	H6	H7	H8	H9
H1		0.9766	1.9222	1.9453	2.4350	2.4350	2.8371	2.3591	2.3591
O2	0.9766		2.8949	1.4115	3.3412	3.3412	2.0293	2.1036	2.1036
O3	1.9222	2.8949		3.6632	0.9693	0.9693	4.6761	3.7631	3.7631
C4	1.9453	1.4115	3.6632		4.2255	4.2255	1.0951	1.1032	1.1032
H5	2.4350	3.3412	0.9693	4.2255		1.5298	5.1877	4.5121	4.1992
H6	2.4350	3.3412	0.9693	4.2255	1.5298		5.1877	4.1992	4.5121
H7	2.8371	2.0293	4.6761	1.0951	5.1877	5.1877		1.7755	1.7755
H8	2.3591	2.1036	3.7631	1.1032	4.5121	4.1992	1.7755		1.7818
H9	2.3591	2.1036	3.7631	1.1032	4.1992	4.5121	1.7755	1.7818

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	107.703	H1	O3	H5	110.331
H1	O3	H6	110.331	O2	H1	O3	173.692
O2	C4	H7	107.442	O2	C4	H8	112.979
O2	C4	H9	112.979	H5	O3	H6	104.200
H7	C4	H8	107.741	H7	C4	H9	107.741
H8	C4	H9	107.720

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

using model chemistry: B3LYP_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
	2.822	1.218	0.000	3.074
CHELPG
AIM
ESP

	x	y	z
x	0.469	-0.128	0.000
y	-0.128	0.753	0.000
z	0.000	0.000	1.103

<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/6-31G*

States and conformations

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