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	hartrees
Energy at 0K	-191.053500
Energy at 298.15K	-191.058859
Nuclear repulsion energy	40.709667

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4160	3738	114.27
2	A	4116	3698	56.98
3	A	4024	3616	204.39
4	A	3317	2980	40.10
5	A	3256	2925	79.94
6	A	3201	2876	56.66
7	A	1855	1667	102.94
8	A	1662	1493	2.75
9	A	1650	1483	1.70
10	A	1637	1471	11.66
11	A	1510	1356	49.95
12	A	1290	1159	3.46
13	A	1176	1057	154.28
14	A	1172	1053	14.00
15	A	587	528	154.09
16	A	382	343	147.14
17	A	286	257	121.87
18	A	157	141	1.98
19	A	110	99	134.07
20	A	57	51	20.75
21	A	42	38	9.05

Atom	x (Å)	y (Å)	z (Å)
H1	1.317	0.062	0.045
O2	2.235	-0.182	0.106
O3	-0.662	0.578	-0.081
H4	2.608	0.047	-0.733
H5	-0.923	1.329	0.433
C6	-1.648	-0.419	0.003
H7	-2.597	-0.076	-0.399
H8	-1.305	-1.257	-0.587
H9	-1.796	-0.753	1.026

	H1	O2	O3	H4	H5	C6	H7	H8	H9
H1		0.9521	2.0483	1.5085	2.6019	3.0040	3.9408	3.0022	3.3633
O2	0.9521		3.0004	0.9467	3.5158	3.8918	4.8591	3.7641	4.1737
O3	2.0483	3.0004		3.3762	0.9469	1.4054	2.0672	2.0091	2.0696
H4	1.5085	0.9467	3.3762		3.9333	4.3451	5.2173	4.1280	4.8097
H5	2.6019	3.5158	0.9469	3.9333		1.9409	2.3384	2.8058	2.3339
C6	3.0040	3.8918	1.4054	4.3451	1.9409		1.0859	1.0804	1.0857
H7	3.9408	4.8591	2.0672	5.2173	2.3384	1.0859		1.7600	1.7692
H8	3.0022	3.7641	2.0091	4.1280	2.8058	1.0804	1.7600		1.7593
H9	3.3633	4.1737	2.0696	4.8097	2.3339	1.0857	1.7692	1.7593

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.203	H1	O3	H5	115.634
H1	O3	C6	119.709	O2	H1	O3	179.735
O3	C6	H7	111.510	O3	C6	H8	107.121
O3	C6	H9	111.712	H5	O3	C6	109.658
H7	C6	H8	108.668	H7	C6	H9	109.111
H8	C6	H9	108.618

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

using model chemistry: HF_cp_opt/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	0.000
2	O	0.000
3	O	-0.731
4	H	0.000
5	H	0.437
6	C	-0.165
7	H	0.142
8	H	0.175
9	H	0.142

	x	y	z	Total
	-3.214	1.066	-0.682	3.454
CHELPG
AIM
ESP

	x	y	z
x	2.100	0.064	-0.029
y	0.064	2.364	0.140
z	-0.029	0.140	2.080

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF_cp_opt/6-31G*

States and conformations

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