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	hartrees
Energy at 0K	-191.165335
Energy at 298.15K	-191.170316
HF Energy	-191.165335
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	78.223189

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4132	3745	28.07
2	A'	4120	3735	291.67
3	A'	3233	2931	59.92
4	A'	3133	2840	75.34
5	A'	1751	1587	92.56
6	A'	1631	1479	3.30
7	A'	1609	1459	8.01
8	A'	1522	1380	45.22
9	A'	1192	1080	8.10
10	A'	1182	1072	127.49
11	A'	201	182	232.13
12	A'	134	122	18.80
13	A'	63	57	35.64
14	A"	4228	3832	105.05
15	A"	3171	2874	92.16
16	A"	1619	1468	1.62
17	A"	1281	1161	2.78
18	A"	611	554	158.78
19	A"	180	163	6.55
20	A"	82	74	14.48
21	A"	60	54	31.75

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	0.351	0.000
O2	-0.943	0.340	0.000
O3	2.010	0.577	0.000
C4	-1.408	-0.974	0.000
H5	2.282	1.072	0.753
H6	2.282	1.072	-0.753
H7	-2.489	-0.947	0.000
H8	-1.083	-1.521	-0.881
H9	-1.083	-1.521	0.881

	H1	O2	O3	C4	H5	H6	H7	H8	H9
H1		0.9429	2.0228	1.9336	2.5089	2.5089	2.8070	2.3351	2.3351
O2	0.9429		2.9625	1.3941	3.3916	3.3916	2.0115	2.0636	2.0636
O3	2.0228	2.9625		3.7537	0.9413	0.9413	4.7502	3.8399	3.8399
C4	1.9336	1.3941	3.7537		4.2860	4.2860	1.0813	1.0867	1.0867
H5	2.5089	3.3916	0.9413	4.2860		1.5067	5.2349	4.5514	4.2496
H6	2.5089	3.3916	0.9413	4.2860	1.5067		5.2349	4.2496	4.5514
H7	2.8070	2.0115	4.7502	1.0813	5.2349	5.2349		1.7558	1.7558
H8	2.3351	2.0636	3.8399	1.0867	4.5514	4.2496	1.7558		1.7627
H9	2.3351	2.0636	3.8399	1.0867	4.2496	4.5514	1.7558	1.7627

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	110.159	H1	O3	H5	110.230
H1	O3	H6	110.230	O2	H1	O3	174.256
O2	C4	H7	108.036	O2	C4	H8	111.975
O2	C4	H9	111.975	H5	O3	H6	106.326
H7	C4	H8	108.163	H7	C4	H9	108.163
H8	C4	H9	108.391

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

using model chemistry: HF/Def2TZVPP

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	0.234
2	O	-0.461
3	O	-0.457
4	C	0.068
5	H	0.238
6	H	0.238
7	H	0.057
8	H	0.042
9	H	0.042

	x	y	z	Total
	3.053	-0.214	0.000	3.061
CHELPG
AIM
ESP

	x	y	z
x	4.019	0.257	0.000
y	0.257	3.517	0.000
z	0.000	0.000	3.546

<r²>	102.715
(<r²>)^1/2	10.135

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

using model chemistry: HF/Def2TZVPP

States and conformations

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