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	hartrees
Energy at 0K	-191.948891
Energy at 298.15K	-191.954211
Counterpoise corrected energy	-191.947376
CP Energy at 298.15K	-191.952533
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	78.325895

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3830	3786	76.38
2	A	3710	3668	8.74
3	A	3556	3516	478.71
4	A	3049	3014	41.85
5	A	2960	2926	77.65
6	A	2912	2879	94.52
7	A	1585	1567	84.53
8	A	1464	1447	3.07
9	A	1448	1431	1.88
10	A	1432	1416	10.08
11	A	1379	1363	37.68
12	A	1135	1122	0.01
13	A	1084	1071	7.63
14	A	1046	1034	114.42
15	A	732	723	153.66
16	A	294	291	235.33
17	A	226	224	0.07
18	A	182	180	7.60
19	A	95	94	9.79
20	A	81	80	32.17
21	A	75	74	57.71

Atom	x (Å)	y (Å)	z (Å)
H1	0.197	0.328	0.000
O2	-0.714	0.696	0.000
O3	2.008	-0.222	-0.000
C4	-1.635	-0.390	-0.000
H5	2.489	0.120	0.774
H6	2.489	0.120	-0.774
H7	-2.648	0.043	-0.000
H8	-1.536	-1.032	-0.899
H9	-1.536	-1.032	0.899

	H1	O2	O3	C4	H5	H6	H7	H8	H9
H1		0.9827	1.8921	1.9678	2.4275	2.4275	2.8595	2.3796	2.3796
O2	0.9827		2.8722	1.4238	3.3448	3.3447	2.0413	2.1143	2.1143
O3	1.8921	2.8722		3.6464	0.9735	0.9735	4.6632	3.7445	3.7447
C4	1.9678	1.4238	3.6464		4.2265	4.2264	1.1017	1.1092	1.1092
H5	2.4275	3.3448	0.9735	4.2265		1.5483	5.1953	4.5083	4.1883
H6	2.4275	3.3447	0.9735	4.2264	1.5483		5.1952	4.1882	4.5084
H7	2.8595	2.0413	4.6632	1.1017	5.1953	5.1952		1.7890	1.7890
H8	2.3796	2.1143	3.7445	1.1092	4.5083	4.1882	1.7890		1.7979
H9	2.3796	2.1143	3.7447	1.1092	4.1883	4.5084	1.7890	1.7979

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	108.314	H1	O3	H5	111.753
H1	O3	H6	111.749	O2	H1	O3	174.910
O2	C4	H7	107.168	O2	C4	H8	112.576
O2	C4	H9	112.576	H5	O3	H6	105.349
H7	C4	H8	108.027	H7	C4	H9	108.027
H8	C4	H9	108.277

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

using model chemistry: PBEPBE/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	0.408
2	O	-0.537
3	O	-0.756
4	C	-0.303
5	H	0.376
6	H	0.376
7	H	0.158
8	H	0.139
9	H	0.139

	x	y	z	Total
	2.933	-0.621	0.000	2.998
CHELPG
AIM
ESP

	x	y	z
x	4.797	0.137	0.000
y	0.137	3.965	0.000
z	0.000	0.000	3.851

<r²>	97.892
(<r²>)^1/2	9.894

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

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

States and conformations

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