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	hartrees
Energy at 0K	-191.019369
Energy at 298.15K	-191.025856
HF Energy	-191.019369
Nuclear repulsion energy	82.513173

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3660	3469	19.76
2	A	3617	3428	11.16
3	A	3364	3188	272.43
4	A	3185	3019	17.57
5	A	3162	2997	15.00
6	A	3078	2917	38.00
7	A	1763	1671	57.16
8	A	1603	1520	8.29
9	A	1556	1474	5.14
10	A	1497	1419	4.34
11	A	1397	1324	35.72
12	A	1176	1114	7.64
13	A	1092	1035	38.60
14	A	990	938	66.28
15	A	855	810	262.37
16	A	603	571	17.24
17	A	319	302	336.47
18	A	269	255	38.00
19	A	264	250	105.16
20	A	219	208	7.52
21	A	145	138	9.85

Atom	x (Å)	y (Å)	z (Å)
H1	-1.052	0.363	0.163
O2	-1.876	-0.107	-0.121
O3	0.769	0.773	0.143
H4	-2.312	-0.431	0.700
H5	0.732	1.212	-0.738
C6	1.237	-0.599	-0.028
H7	2.204	-0.654	-0.543
H8	1.362	-1.010	0.974
H9	0.499	-1.210	-0.561

	H1	O2	O3	H4	H5	C6	H7	H8	H9
H1		0.9902	1.8667	1.5826	2.1719	2.4899	3.4836	2.8929	2.3245
O2	0.9902		2.7999	0.9837	2.9873	3.1527	4.1382	3.5352	2.6550
O3	1.8667	2.7999		3.3540	0.9850	1.4593	2.1369	2.0547	2.1215
H4	1.5826	0.9837	3.3540		3.7459	3.6262	4.6889	3.7290	3.1770
H5	2.1719	2.9873	0.9850	3.7459		2.0096	2.3852	2.8753	2.4403
C6	2.4899	3.1527	1.4593	3.6262	2.0096		1.0971	1.0907	1.0965
H7	3.4836	4.1382	2.1369	4.6889	2.3852	1.0971		1.7712	1.7939
H8	2.8929	3.5352	2.0547	3.7290	2.8753	1.0907	1.7712		1.7723
H9	2.3245	2.6550	2.1215	3.1770	2.4403	1.0965	1.7939	1.7723

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	106.600	H1	O3	H5	94.090
H1	O3	C6	96.172	O2	H1	O3	155.907
O3	C6	H7	112.653	O3	C6	H8	106.471
O3	C6	H9	111.426	H5	O3	C6	109.057
H7	C6	H8	108.108	H7	C6	H9	109.734
H8	C6	H9	108.252

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

using model chemistry: wB97X-D/3-21G*

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	0.352
2	O	-0.725
3	O	-0.567
4	H	0.328
5	H	0.371
6	C	-0.425
7	H	0.203
8	H	0.231
9	H	0.231

	x	y	z	Total
	2.023	-0.499	0.243	2.098
CHELPG
AIM
ESP

	x	y	z
x	3.123	0.068	-0.329
y	0.068	2.642	-0.377
z	-0.329	-0.377	2.709

<r²>	76.311
(<r²>)^1/2	8.736

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

using model chemistry: wB97X-D/3-21G*

States and conformations

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