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	hartrees
Energy at 0K	-190.841824
Energy at 298.15K	-190.848402
Counterpoise corrected energy	-190.826276
CP Energy at 298.15K	-190.831936
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	82.502030

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3397	3366	1.67
2	A	3392	3361	22.41
3	A	3075	3047	214.58
4	A	3035	3007	22.03
5	A	3008	2980	60.03
6	A	2938	2911	79.14
7	A	1702	1686	63.34
8	A	1553	1539	3.59
9	A	1526	1512	4.89
10	A	1443	1430	4.23
11	A	1334	1322	24.45
12	A	1127	1117	8.49
13	A	1052	1043	109.52
14	A	971	962	258.80
15	A	958	949	29.05
16	A	421	418	105.64
17	A	394	390	73.01
18	A	301	298	62.68
19	A	287	284	27.97
20	A	249	247	20.94
21	A	161	160	67.94

Atom	x (Å)	y (Å)	z (Å)
H1	-0.950	0.504	-0.186
O2	-1.764	-0.116	-0.114
O3	0.708	0.771	0.076
H4	-1.991	-0.061	0.866
H5	1.443	1.321	-0.328
C6	1.088	-0.661	0.002
H7	1.760	-0.955	0.829
H8	0.102	-1.149	0.082
H9	1.552	-0.933	-0.965

	H1	O2	O3	H4	H5	C6	H7	H8	H9
H1		1.0260	1.6996	1.5843	2.5323	2.3545	3.2408	1.9770	2.9883
O2	1.0260		2.6333	1.0076	3.5206	2.9051	3.7430	2.1407	3.5189
O3	1.6996	2.6333		2.9333	1.0028	1.4834	2.1573	2.0135	2.1676
H4	1.5843	1.0076	2.9333		3.8897	3.2537	3.8567	2.4857	4.0825
H5	2.5323	3.5206	1.0028	3.8897		2.0409	2.5736	2.8405	2.3449
C6	2.3545	2.9051	1.4834	3.2537	2.0409		1.1060	1.1030	1.1067
H7	3.2408	3.7430	2.1573	3.8567	2.5736	1.1060		1.8296	1.8068
H8	1.9770	2.1407	2.0135	2.4857	2.8405	1.1030	1.8296		1.8016
H9	2.9883	3.5189	2.1676	4.0825	2.3449	1.1067	1.8068	1.8016

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	102.343	H1	O3	H5	137.623
H1	O3	C6	95.171	O2	H1	O3	149.106
O3	C6	H7	112.021	O3	C6	H8	101.227
O3	C6	H9	112.817	H5	O3	C6	108.809
H7	C6	H8	111.837	H7	C6	H9	109.480
H8	C6	H9	109.243

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

using model chemistry: PBEPBEultrafine/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	0.336
2	O	-0.651
3	O	-0.520
4	H	0.301
5	H	0.351
6	C	-0.436
7	H	0.193
8	H	0.233
9	H	0.192

	x	y	z	Total
	2.932	0.844	0.684	3.127
CHELPG
AIM
ESP

	x	y	z
x	3.927	0.046	-0.424
y	0.046	2.917	-0.149
z	-0.424	-0.149	2.708

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBEultrafine/3-21G

States and conformations

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