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	hartrees
Energy at 0K	-192.135554
Energy at 298.15K	-192.140718
HF Energy	-192.135554
Nuclear repulsion energy	78.009066

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3742	3693	7.29
2	A'	3630	3582	413.20
3	A'	3039	2999	45.69
4	A'	2916	2878	88.25
5	A'	1616	1595	71.31
6	A'	1482	1463	2.86
7	A'	1448	1429	5.06
8	A'	1402	1384	33.44
9	A'	1095	1081	9.26
10	A'	1027	1013	102.76
11	A'	281	277	208.09
12	A'	155	153	2.98
13	A'	75	74	33.69
14	A"	3847	3797	64.76
15	A"	2957	2919	76.40
16	A"	1466	1446	1.86
17	A"	1150	1135	0.38
18	A"	674	665	103.31
19	A"	201	199	1.48
20	A"	82	81	4.07
21	A"	66	65	58.71

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	0.350	0.000
O2	-0.967	0.260	0.000
O3	1.934	0.767	0.000
C4	-1.284	-1.126	0.000
H5	2.069	1.341	0.764
H6	2.069	1.341	-0.764
H7	-2.374	-1.210	0.000
H8	-0.898	-1.642	-0.893
H9	-0.898	-1.642	0.893

	H1	O2	O3	C4	H5	H6	H7	H8	H9
H1		0.9710	1.9782	1.9562	2.4177	2.4177	2.8410	2.3601	2.3601
O2	0.9710		2.9445	1.4219	3.3116	3.3116	2.0354	2.1021	2.1021
O3	1.9782	2.9445		3.7330	0.9650	0.9650	4.7401	3.8232	3.8232
C4	1.9562	1.4219	3.7330		4.2318	4.2318	1.0939	1.1010	1.1010
H5	2.4177	3.3116	0.9650	4.2318		1.5280	5.1800	4.5213	4.2086
H6	2.4177	3.3116	0.9650	4.2318	1.5280		5.1800	4.2086	4.5213
H7	2.8410	2.0354	4.7401	1.0939	5.1800	5.1800		1.7786	1.7786
H8	2.3601	2.1021	3.8232	1.1010	4.5213	4.2086	1.7786		1.7864
H9	2.3601	2.1021	3.8232	1.1010	4.2086	4.5213	1.7786	1.7864

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	109.154	H1	O3	H5	110.019
H1	O3	H6	110.019	O2	H1	O3	177.032
O2	C4	H7	107.620	O2	C4	H8	112.630
O2	C4	H9	112.630	H5	O3	H6	105.420
H7	C4	H8	107.941	H7	C4	H9	107.941
H8	C4	H9	107.885

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	0.367
2	O	-0.662
3	O	-0.451
4	C	0.026
5	H	0.219
6	H	0.219
7	H	0.092
8	H	0.096
9	H	0.096

	x	y	z	Total
	2.202	0.878	0.000	2.371
CHELPG
AIM
ESP

	x	y	z
x	4.910	0.473	0.000
y	0.473	4.788	0.000
z	0.000	0.000	4.270

<r²>	100.540
(<r²>)^1/2	10.027

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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