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	hartrees
Energy at 0K	-41.086967
Energy at 298.15K	-41.092692
Nuclear repulsion energy	50.701368

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3874	3710	68.59
2	A	3800	3638	23.89
3	A	3524	3374	467.21
4	A	3203	3067	34.97
5	A	3144	3010	83.89
6	A	3056	2926	72.03
7	A	1593	1525	89.38
8	A	1507	1443	7.27
9	A	1501	1437	7.02
10	A	1484	1421	2.21
11	A	1336	1279	34.97
12	A	1155	1106	0.02
13	A	1074	1028	22.92
14	A	1041	997	158.60
15	A	764	732	162.45
16	A	447	428	155.63
17	A	320	306	204.23
18	A	219	209	2.59
19	A	173	166	200.68
20	A	69	66	24.98
21	A	51	49	9.91

Atom	x (Å)	y (Å)	z (Å)
H1	1.118	0.123	0.009
O2	2.049	-0.198	0.112
O3	-0.567	0.623	-0.080
H4	2.553	-0.059	-0.711
H5	-0.861	1.427	0.390
C6	-1.552	-0.448	0.004
H7	-2.503	-0.153	-0.471
H8	-1.124	-1.297	-0.544
H9	-1.732	-0.752	1.049

	H1	O2	O3	H4	H5	C6	H7	H8	H9
H1		0.9908	1.7595	1.6155	2.4004	2.7298	3.6631	2.7111	3.1575
O2	0.9908		2.7488	0.9747	3.3452	3.6113	4.5901	3.4222	3.9351
O3	1.7595	2.7488		3.2547	0.9770	1.4570	2.1221	2.0521	2.1267
H4	1.6155	0.9747	3.2547		3.8823	4.1842	5.0625	3.8836	4.6837
H5	2.4004	3.3452	0.9770	3.8823		2.0350	2.4356	2.8916	2.4377
C6	2.7298	3.6113	1.4570	4.1842	2.0350		1.1035	1.0970	1.1035
H7	3.6631	4.5901	2.1221	5.0625	2.4356	1.1035		1.7933	1.8064
H8	2.7111	3.4222	2.0521	3.8836	2.8916	1.0970	1.7933		1.7899
H9	3.1575	3.9351	2.1267	4.6837	2.4377	1.1035	1.8064	1.7899

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	110.553	H1	O3	H5	119.863
H1	O3	C6	115.821	O2	H1	O3	176.042
O3	C6	H7	111.192	O3	C6	H8	106.067
O3	C6	H9	111.570	H5	O3	C6	111.946
H7	C6	H8	109.167	H7	C6	H9	109.867
H8	C6	H9	108.861

All results from a given calculation for H₂OCH₃OH (water methanol dimer)

using model chemistry: B1B95/CEP-31G

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	0.357
2	O	-0.710
3	O	-0.505
4	H	0.316
5	H	0.360
6	C	-0.370
7	H	0.172
8	H	0.205
9	H	0.175

	x	y	z	Total
	-3.805	1.194	-0.949	4.099
CHELPG
AIM
ESP

	x	y	z
x	3.627	-0.087	-0.374
y	-0.087	2.638	0.062
z	-0.374	0.062	2.568

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for H2OCH3OH (water methanol dimer)

using model chemistry: B1B95/CEP-31G

States and conformations

All results from a given calculation for H₂OCH₃OH (water methanol dimer)