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	hartrees
Energy at 0K	-191.055019
Energy at 298.15K	-191.060394
HF Energy	-191.055019
Counterpoise corrected energy	-191.053500
CP Energy at 298.15K	-191.058859
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	79.538925

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4161	3739	123.40
2	A	4115	3697	60.90
3	A	4028	3619	199.87
4	A	3323	2986	36.36
5	A	3262	2931	74.55
6	A	3205	2880	55.24
7	A	1853	1665	96.43
8	A	1661	1492	2.93
9	A	1650	1482	2.12
10	A	1636	1470	11.21
11	A	1504	1352	46.66
12	A	1291	1160	3.09
13	A	1171	1052	157.81
14	A	1167	1049	8.46
15	A	597	537	179.51
16	A	397	357	96.53
17	A	284	255	154.73
18	A	176	158	2.63
19	A	117	105	141.48
20	A	46	41	30.40
21	A	31	28	2.24

Atom	x (Å)	y (Å)	z (Å)
H1	1.224	0.191	0.027
O2	2.097	-0.181	0.106
O3	-0.720	0.680	-0.099
H4	2.541	0.048	-0.698
H5	-1.005	1.295	0.561
C6	-1.468	-0.507	0.002
H7	-2.522	-0.327	-0.191
H8	-1.088	-1.186	-0.747
H9	-1.357	-0.969	0.978

	H1	O2	O3	H4	H5	C6	H7	H8	H9
H1		0.9519	2.0082	1.5102	2.5444	2.7814	3.7874	2.7995	2.9849
O2	0.9519		2.9522	0.9467	3.4652	3.5817	4.6302	3.4464	3.6483
O3	2.0082	2.9522		3.3747	0.9470	1.4068	2.0662	2.0087	2.0699
H4	1.5102	0.9467	3.3747		3.9642	4.1076	5.1016	3.8328	4.3630
H5	2.5444	3.4652	0.9470	3.9642		1.9432	2.3450	2.8061	2.3292
C6	2.7814	3.5817	1.4068	4.1076	1.9432		1.0856	1.0800	1.0853
H7	3.7874	4.6302	2.0662	5.1016	2.3450	1.0856		1.7613	1.7702
H8	2.7995	3.4464	2.0087	3.8328	2.8061	1.0800	1.7613		1.7586
H9	2.9849	3.6483	2.0699	4.3630	2.3292	1.0853	1.7702	1.7586

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.390	H1	O3	H5	113.951
H1	O3	C6	107.769	O2	H1	O3	171.022
O3	C6	H7	111.342	O3	C6	H8	107.018
O3	C6	H9	111.670	H5	O3	C6	109.744
H7	C6	H8	108.837	H7	C6	H9	109.260
H8	C6	H9	108.617

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

using model chemistry: HF/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	0.479
2	O	-0.926
3	O	-0.747
4	H	0.423
5	H	0.449
6	C	-0.178
7	H	0.154
8	H	0.186
9	H	0.159

	x	y	z	Total
	-2.736	0.836	-0.375	2.885
CHELPG
AIM
ESP

	x	y	z
x	3.309	-0.047	-0.226
y	-0.047	2.746	0.062
z	-0.226	0.062	2.785

<r²>	94.544
(<r²>)^1/2	9.723

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

using model chemistry: HF/6-31G*

States and conformations

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