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	hartrees
Energy at 0K	-191.071860
Energy at 298.15K	-191.078363
Counterpoise corrected energy	-191.058049
CP Energy at 298.15K	-191.063645
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	82.473399

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3515	3392	2.34
2	A	3510	3387	23.49
3	A	3272	3158	218.96
4	A	3149	3038	1.65
5	A	3079	2971	61.26
6	A	3023	2917	58.90
7	A	1733	1672	64.26
8	A	1599	1543	3.81
9	A	1576	1521	4.30
10	A	1496	1444	2.66
11	A	1373	1324	21.48
12	A	1161	1120	4.09
13	A	1081	1043	104.36
14	A	988	953	72.07
15	A	919	886	252.97
16	A	400	386	119.65
17	A	371	358	65.98
18	A	306	295	96.09
19	A	276	266	19.75
20	A	235	227	24.61
21	A	152	146	72.48

Atom	x (Å)	y (Å)	z (Å)
H1	-0.988	0.495	-0.179
O2	-1.784	-0.120	-0.111
O3	0.709	0.763	0.060
H4	-2.051	-0.060	0.847
H5	1.456	1.339	-0.246
C6	1.111	-0.653	0.003
H7	1.764	-0.928	0.839
H8	0.150	-1.166	0.066
H9	1.601	-0.912	-0.944

	H1	O2	O3	H4	H5	C6	H7	H8	H9
H1		1.0078	1.7353	1.5781	2.5873	2.3997	3.2620	2.0287	3.0445
O2	1.0078		2.6504	0.9960	3.5562	2.9457	3.7611	2.2061	3.5746
O3	1.7353	2.6504		2.9857	0.9917	1.4735	2.1404	2.0084	2.1474
H4	1.5781	0.9960	2.9857		3.9309	3.3256	3.9124	2.5838	4.1553
H5	2.5873	3.5562	0.9917	3.9309		2.0370	2.5321	2.8419	2.3614
C6	2.3997	2.9457	1.4735	3.3256	2.0370		1.0967	1.0906	1.0972
H7	3.2620	3.7611	2.1404	3.9124	2.5321	1.0967		1.8053	1.7913
H8	2.0287	2.2061	2.0084	2.5838	2.8419	1.0906	1.8053		1.7857
H9	3.0445	3.5746	2.1474	4.1553	2.3614	1.0972	1.7913	1.7857

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	103.914	H1	O3	H5	141.657
H1	O3	C6	96.470	O2	H1	O3	148.997
O3	C6	H7	111.941	O3	C6	H8	102.091
O3	C6	H9	112.485	H5	O3	C6	109.899
H7	C6	H8	111.253	H7	C6	H9	109.473
H8	C6	H9	109.414

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

using model chemistry: B3LYP/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
	3.042	0.810	0.896	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	2.580

<r²>	76.367
(<r²>)^1/2	8.739

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

using model chemistry: B3LYP/3-21G

States and conformations

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