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	hartrees
Energy at 0K	-192.041458
Energy at 298.15K	-192.047526
HF Energy	-192.041458
Nuclear repulsion energy	81.834534

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3897	3691	70.65
2	A	3815	3613	42.19
3	A	3712	3515	211.43
4	A	3183	3014	22.84
5	A	3148	2981	32.05
6	A	3074	2912	40.16
7	A	1734	1642	69.94
8	A	1547	1465	4.23
9	A	1537	1455	3.52
10	A	1508	1428	3.08
11	A	1404	1329	37.62
12	A	1196	1132	0.60
13	A	1117	1058	24.19
14	A	1090	1032	102.35
15	A	648	614	195.74
16	A	529	501	21.30
17	A	293	278	238.31
18	A	233	221	133.44
19	A	208	197	6.97
20	A	168	159	37.97
21	A	108	102	22.92

Atom	x (Å)	y (Å)	z (Å)
H1	1.117	0.342	0.025
O2	1.939	-0.144	0.109
O3	-0.790	0.738	-0.103
H4	2.427	0.055	-0.685
H5	-1.176	1.262	0.594
C6	-1.249	-0.593	-0.001
H7	-2.324	-0.657	-0.166
H8	-0.739	-1.161	-0.771
H9	-1.005	-1.031	0.966

	H1	O2	O3	H4	H5	C6	H7	H8	H9
H1		0.9589	1.9513	1.5184	2.5350	2.5440	3.5882	2.5175	2.6966
O2	0.9589		2.8755	0.9533	3.4520	3.2213	4.3026	2.9968	3.1920
O3	1.9513	2.8755		3.3399	0.9539	1.4118	2.0749	2.0134	2.0778
H4	1.5184	0.9533	3.3399		4.0097	3.7953	4.8327	3.3932	3.9609
H5	2.5350	3.4520	0.9539	4.0097		1.9501	2.3623	2.8153	2.3293
C6	2.5440	3.2213	1.4118	3.7953	1.9501		1.0895	1.0839	1.0893
H7	3.5882	4.3026	2.0749	4.8327	2.3623	1.0895		1.7697	1.7776
H8	2.5175	2.9968	2.0134	3.3932	2.8153	1.0839	1.7697		1.7624
H9	2.6966	3.1920	2.0778	3.9609	2.3293	1.0893	1.7776	1.7624

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.132	H1	O3	H5	117.322
H1	O3	C6	96.998	O2	H1	O3	161.151
O3	C6	H7	111.448	O3	C6	H8	106.827
O3	C6	H9	111.705	H5	O3	C6	109.513
H7	C6	H8	109.031	H7	C6	H9	109.342
H8	C6	H9	108.380

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

using model chemistry: M06-2X/6-31G*

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	0.431
2	O	-0.862
3	O	-0.653
4	H	0.399
5	H	0.427
6	C	-0.258
7	H	0.157
8	H	0.178
9	H	0.182

	x	y	z	Total
	1.468	-0.414	0.328	1.560
CHELPG
AIM
ESP

	x	y	z
x	3.532	0.069	-0.201
y	0.069	2.936	-0.224
z	-0.201	-0.224	3.037

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: M06-2X/6-31G*

States and conformations

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