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	hartrees
Energy at 0K	-191.071861
Energy at 298.15K	-191.078360
Counterpoise corrected energy	-191.058053
CP Energy at 298.15K	-191.063622
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	82.475947

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3514	3391	2.40
2	A	3509	3386	23.54
3	A	3272	3157	219.28
4	A	3148	3038	1.65
5	A	3079	2971	61.21
6	A	3023	2916	58.85
7	A	1733	1672	64.17
8	A	1599	1543	3.81
9	A	1576	1521	4.29
10	A	1496	1444	2.66
11	A	1373	1325	21.61
12	A	1161	1121	4.17
13	A	1081	1043	104.34
14	A	988	953	72.89
15	A	919	887	252.83
16	A	402	387	119.89
17	A	370	357	64.79
18	A	304	293	97.52
19	A	277	268	19.68
20	A	235	227	24.45
21	A	150	144	71.24

Atom	x (Å)	y (Å)	z (Å)
H1	-0.988	0.495	-0.180
O2	-1.784	-0.120	-0.111
O3	0.709	0.763	0.061
H4	-2.050	-0.060	0.847
H5	1.456	1.339	-0.247
C6	1.111	-0.653	0.003
H7	1.765	-0.927	0.839
H8	0.151	-1.166	0.067
H9	1.600	-0.912	-0.945

	H1	O2	O3	H4	H5	C6	H7	H8	H9
H1		1.0078	1.7350	1.5781	2.5865	2.3994	3.2622	2.0287	3.0434
O2	1.0078		2.6502	0.9960	3.5555	2.9457	3.7618	2.2064	3.5739
O3	1.7350	2.6502		2.9851	0.9917	1.4734	2.1404	2.0084	2.1475
H4	1.5781	0.9960	2.9851		3.9303	3.3256	3.9132	2.5839	4.1547
H5	2.5865	3.5555	0.9917	3.9303		2.0368	2.5321	2.8417	2.3610
C6	2.3994	2.9457	1.4734	3.3256	2.0368		1.0967	1.0906	1.0972
H7	3.2622	3.7618	2.1404	3.9132	2.5321	1.0967		1.8053	1.7913
H8	2.0287	2.2064	2.0084	2.5839	2.8417	1.0906	1.8053		1.7856
H9	3.0434	3.5739	2.1475	4.1547	2.3610	1.0972	1.7913	1.7856

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	103.910	H1	O3	H5	141.594
H1	O3	C6	96.467	O2	H1	O3	149.016
O3	C6	H7	111.940	O3	C6	H8	102.092
O3	C6	H9	112.489	H5	O3	C6	109.885
H7	C6	H8	111.253	H7	C6	H9	109.477
H8	C6	H9	109.407

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

using model chemistry: B3LYPultrafine/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	0.351
2	O	-0.676
3	O	-0.555
4	H	0.306
5	H	0.353
6	C	-0.367
7	H	0.179
8	H	0.230
9	H	0.180

	x	y	z	Total
	3.043	0.811	0.893	3.273
CHELPG
AIM
ESP

	x	y	z
x	3.593	0.132	-0.405
y	0.132	2.801	-0.115
z	-0.405	-0.115	2.581

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYPultrafine/3-21G

States and conformations

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