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	hartrees
Energy at 0K	-192.103792
Energy at 298.15K	-192.108890
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3850	3688	9.35
2	A'	3766	3608	403.23
3	A'	3143	3011	37.41
4	A'	3014	2887	78.62
5	A'	1626	1558	74.35
6	A'	1487	1424	3.80
7	A'	1451	1390	5.98
8	A'	1411	1352	36.54
9	A'	1114	1067	23.31
10	A'	1095	1049	87.87
11	A'	248	238	202.97
12	A'	145	138	8.33
13	A'	75	72	33.32
14	A"	3958	3792	84.85
15	A"	3071	2942	64.28
16	A"	1469	1407	2.73
17	A"	1163	1114	0.45
18	A"	659	631	108.72
19	A"	194	186	0.09
20	A"	86	82	0.97
21	A"	58	56	57.37

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	0.345	0.000
O2	-0.963	0.270	0.000
O3	1.942	0.738	0.000
C4	-1.315	-1.094	0.000
H5	2.176	1.275	0.762
H6	2.176	1.275	-0.762
H7	-2.408	-1.149	0.000
H8	-0.946	-1.621	-0.893
H9	-0.946	-1.621	0.893

	H1	O2	O3	C4	H5	H6	H7	H8	H9
H1		0.9657	1.9817	1.9490	2.4862	2.4862	2.8336	2.3571	2.3571
O2	0.9657		2.9426	1.4085	3.3829	3.3829	2.0253	2.0912	2.0912
O3	1.9817	2.9426		3.7371	0.9607	0.9607	4.7419	3.8345	3.8345
C4	1.9490	1.4085	3.7371		4.2871	4.2871	1.0944	1.1007	1.1007
H5	2.4862	3.3829	0.9607	4.2871		1.5236	5.2411	4.5684	4.2601
H6	2.4862	3.3829	0.9607	4.2871	1.5236		5.2411	4.2601	4.5684
H7	2.8336	2.0253	4.7419	1.0944	5.2411	5.2411		1.7771	1.7771
H8	2.3571	2.0912	3.8345	1.1007	4.5684	4.2601	1.7771		1.7861
H9	2.3571	2.0912	3.8345	1.1007	4.2601	4.5684	1.7771	1.7861

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	108.925	H1	O3	H5	110.463
H1	O3	H6	110.463	O2	H1	O3	172.999
O2	C4	H7	107.364	O2	C4	H8	112.319
O2	C4	H9	112.319	H5	O3	H6	104.928
H7	C4	H8	108.109	H7	C4	H9	108.109
H8	C4	H9	108.456

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

using model chemistry: B1B95/aug-cc-pVDZ

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	0.110
2	O	-0.386
3	O	-0.262
4	C	1.051
5	H	0.129
6	H	0.129
7	H	-0.327
8	H	-0.222
9	H	-0.222

	x	y	z
x	4.825	0.445	0.000
y	0.445	4.717	0.000
z	0.000	0.000	4.291

<r²>	100.862
(<r²>)^1/2	10.043

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

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

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