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	hartrees
Energy at 0K
Energy at 298.15K	0.747394
Nuclear repulsion energy	66.244914

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1686	1791	37.29
2	A	1410	1497	11.80
3	A	1364	1450	47.56
4	A	1337	1421	5.79
5	A	1332	1416	0.59
6	A	1260	1339	24.19
7	A	1228	1304	0.45
8	A	1167	1240	62.84
9	A	1045	1110	28.79
10	A	900	956	37.44
11	A	873	927	21.21
12	A	749	795	5.15
13	A	684	727	51.61
14	A	387	411	57.87
15	A	366	388	39.57
16	A	342	363	14.74
17	A	316	335	26.60
18	A	247	263	98.42
19	A	104i	110i	15.90
20	A	674i	716i	219.22
21	A	716i	760i	530.15

Atom	x (Å)	y (Å)	z (Å)
H1	-0.156	-0.300	0.084
O2	0.733	-0.668	-0.013
O3	-2.070	0.218	0.014
C4	1.674	0.379	0.005
H5	-2.585	-0.218	0.682
H6	-2.412	-0.074	-0.824
H7	2.650	-0.086	-0.111
H8	1.512	1.078	-0.816
H9	1.648	0.923	0.950

	H1	O2	O3	C4	H5	H6	H7	H8	H9
H1		0.9664	1.9839	1.9532	2.5032	2.4422	2.8211	2.3435	2.3458
O2	0.9664		2.9390	1.4075	3.4197	3.3010	2.0062	2.0734	2.0731
O3	1.9839	2.9390		3.7468	0.9501	0.9506	4.7312	3.7756	3.8987
C4	1.9532	1.4075	3.7468		4.3535	4.1932	1.0878	1.0908	1.0909
H5	2.5032	3.4197	0.9501	4.3535		1.5226	5.2969	4.5509	4.3931
H6	2.4422	3.3010	0.9506	4.1932	1.5226		5.1119	4.0891	4.5418
H7	2.8211	2.0062	4.7312	1.0878	5.2969	5.1119		1.7745	1.7743
H8	2.3435	2.0734	3.7756	1.0908	4.5509	4.0891	1.7745		1.7789
H9	2.3458	2.0731	3.8987	1.0909	4.3931	4.5418	1.7743	1.7789

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	109.316	H1	O3	H5	112.255
H1	O3	H6	107.358	O2	H1	O3	169.294
O2	C4	H7	106.312	O2	C4	H8	111.551
O2	C4	H9	111.521	H5	O3	H6	106.473
H7	C4	H8	109.075	H7	C4	H9	109.047
H8	C4	H9	109.246

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

using model chemistry: PM6

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	0.350
2	O	-0.463
3	O	-0.676
4	C	-0.231
5	H	0.393
6	H	0.224
7	H	0.160
8	H	0.097
9	H	0.146

	x	y	z	Total
	-4.337	3.011	5.165	7.386
CHELPG
AIM
ESP

	x	y	z
x	17.658	12.075	-3.660
y	12.075	22.887	-1.756
z	-3.660	-1.756	10.844

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PM6

States and conformations

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