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	hartrees
Energy at 0K	-191.160577
Energy at 298.15K	-191.165824
Counterpoise corrected energy	-191.160461
CP Energy at 298.15K	-191.165698
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	78.335106

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4199	3823	136.56
2	A	4168	3795	69.55
3	A	4060	3696	230.27
4	A	3259	2967	30.97
5	A	3206	2919	58.26
6	A	3155	2873	62.73
7	A	1766	1607	73.89
8	A	1629	1483	5.14
9	A	1621	1476	3.36
10	A	1609	1465	6.32
11	A	1480	1348	40.32
12	A	1280	1166	2.36
13	A	1160	1056	79.41
14	A	1156	1053	80.95
15	A	552	502	102.74
16	A	338	308	108.31
17	A	275	251	103.05
18	A	141	128	2.73
19	A	107	97	119.82
20	A	51	46	17.33
21	A	39	35	7.13

Atom	x (Å)	y (Å)	z (Å)
H1	1.331	0.099	0.029
O2	2.231	-0.182	0.105
O3	-0.670	0.584	-0.072
H4	2.645	0.034	-0.712
H5	-0.966	1.354	0.379
C6	-1.640	-0.429	0.001
H7	-2.564	-0.129	-0.481
H8	-1.244	-1.290	-0.516
H9	-1.848	-0.708	1.028

	H1	O2	O3	H4	H5	C6	H7	H8	H9
H1		0.9456	2.0623	1.5094	2.6411	3.0183	3.9350	2.9761	3.4289
O2	0.9456		3.0063	0.9402	3.5575	3.8807	4.8308	3.6997	4.2155
O3	2.0623	3.0063		3.4209	0.9397	1.4045	2.0639	2.0094	2.0656
H4	1.5094	0.9402	3.4209		3.9961	4.3684	5.2161	4.1123	4.8747
H5	2.6411	3.5575	0.9397	3.9961		1.9434	2.3429	2.8048	2.3347
C6	3.0183	3.8807	1.4045	4.3684	1.9434		1.0843	1.0794	1.0842
H7	3.9350	4.8308	2.0639	5.2161	2.3429	1.0843		1.7584	1.7678
H8	2.9761	3.6997	2.0094	4.1123	2.8048	1.0794	1.7584		1.7572
H9	3.4289	4.2155	2.0656	4.8747	2.3347	1.0842	1.7678	1.7572

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	106.337	H1	O3	H5	118.324
H1	O3	C6	119.857	O2	H1	O3	175.911
O3	C6	H7	111.393	O3	C6	H8	107.263
O3	C6	H9	111.542	H5	O3	C6	110.418
H7	C6	H8	108.721	H7	C6	H9	109.214
H8	C6	H9	108.614

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

using model chemistry: HF/aug-cc-pVTZ

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	0.326
2	O	-0.478
3	O	-0.470
4	H	0.177
5	H	0.145
6	C	-0.693
7	H	0.316
8	H	0.353
9	H	0.325

	x	y	z	Total
	-2.903	1.015	-0.691	3.152
CHELPG
AIM
ESP

	x	y	z
x	4.428	0.133	-0.080
y	0.133	4.020	0.032
z	-0.080	0.032	3.797

<r²>	103.178
(<r²>)^1/2	10.158

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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