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	hartrees
Energy at 0K	-191.905706
Energy at 298.15K	-191.911231
Counterpoise corrected energy	-191.902133
CP Energy at 298.15K	-191.907550
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	79.500393

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3719	3658	42.13
2	A	3600	3540	11.35
3	A	3477	3419	263.04
4	A	3051	3000	45.12
5	A	2954	2905	84.75
6	A	2912	2864	83.36
7	A	1686	1658	71.11
8	A	1498	1474	1.81
9	A	1475	1451	1.19
10	A	1462	1438	7.10
11	A	1422	1398	44.68
12	A	1148	1130	0.22
13	A	1103	1085	6.99
14	A	1063	1046	98.13
15	A	826	812	63.52
16	A	368	362	379.41
17	A	236	232	48.26
18	A	204	201	29.04
19	A	166	163	88.37
20	A	69	67	44.32
21	A	46	45	67.08

Atom	x (Å)	y (Å)	z (Å)
H1	-0.187	-0.229	0.415
O2	0.595	-0.631	-0.032
O3	-2.020	0.261	0.038
C4	1.643	0.328	0.011
H5	-2.498	-0.559	0.277
H6	-1.630	0.039	-0.834
H7	2.491	-0.091	-0.556
H8	1.368	1.298	-0.456
H9	1.996	0.536	1.044

	H1	O2	O3	C4	H5	H6	H7	H8	H9
H1		0.9869	1.9338	1.9551	2.3380	1.9265	2.8525	2.3467	2.3971
O2	0.9869		2.7639	1.4207	3.1095	2.4581	2.0399	2.1203	2.1166
O3	1.9338	2.7639		3.6635	0.9785	0.9806	4.5637	3.5771	4.1488
C4	1.9551	1.4207	3.6635		4.2430	3.3925	1.1028	1.1112	1.1109
H5	2.3380	3.1095	0.9785	4.2430		1.5314	5.0799	4.3506	4.6880
H6	1.9265	2.4581	0.9806	3.3925	1.5314		4.1327	3.2734	4.1131
H7	2.8525	2.0399	4.5637	1.1028	5.0799	4.1327		1.7888	1.7878
H8	2.3467	2.1203	3.5771	1.1112	4.3506	3.2734	1.7888		1.7955
H9	2.3971	2.1166	4.1488	1.1109	4.6880	4.1131	1.7878	1.7955

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	107.224	H1	O3	H5	101.721
H1	O3	H6	74.870	O2	H1	O3	140.032
O2	C4	H7	107.203	O2	C4	H8	113.183
O2	C4	H9	112.890	H5	O3	H6	102.824
H7	C4	H8	107.795	H7	C4	H9	107.724
H8	C4	H9	107.802

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

using model chemistry: PBEPBEultrafine/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	0.388
2	O	-0.615
3	O	-0.741
4	C	-0.262
5	H	0.397
6	H	0.396
7	H	0.163
8	H	0.135
9	H	0.139

	x	y	z	Total
	-1.011	-0.230	-0.360	1.097
CHELPG
AIM
ESP

	x	y	z
x	4.288	0.243	-0.078
y	0.243	3.097	0.002
z	-0.078	0.002	3.086

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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