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	hartrees
Energy at 0K	-191.949684
Energy at 298.15K	-191.955298
Counterpoise corrected energy	-191.948293
CP Energy at 298.15K	-191.953758
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	79.184763

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3795	3752	73.86
2	A	3733	3691	37.35
3	A	3505	3465	502.14
4	A	3089	3054	15.26
5	A	3025	2991	39.16
6	A	2957	2924	59.09
7	A	1597	1579	49.54
8	A	1461	1445	6.96
9	A	1452	1435	5.09
10	A	1433	1416	4.60
11	A	1322	1307	25.19
12	A	1138	1125	0.00
13	A	1048	1036	7.40
14	A	1015	1004	133.81
15	A	700	692	81.47
16	A	430	425	57.38
17	A	314	310	196.78
18	A	203	201	2.48
19	A	130	129	135.14
20	A	78	77	23.58
21	A	62	61	13.21

Atom	x (Å)	y (Å)	z (Å)
H1	1.143	0.140	-0.050
O2	2.051	-0.211	0.108
O3	-0.633	0.667	-0.105
H4	2.576	0.083	-0.655
H5	-0.803	1.261	0.648
C6	-1.511	-0.468	0.002
H7	-2.572	-0.163	-0.050
H8	-1.285	-1.116	-0.856
H9	-1.333	-1.038	0.932

	H1	O2	O3	H4	H5	C6	H7	H8	H9
H1		0.9859	1.8539	1.5559	2.3518	2.7240	3.7276	2.8505	2.9134
O2	0.9859		2.8322	0.9718	3.2561	3.5730	4.6257	3.5884	3.5800
O3	1.8539	2.8322		3.3077	0.9740	1.4392	2.1096	2.0417	2.1153
H4	1.5559	0.9718	3.3077		3.8079	4.1762	5.1889	4.0479	4.3656
H5	2.3518	3.2561	0.9740	3.8079		1.9768	2.3758	2.8539	2.3766
C6	2.7240	3.5730	1.4392	4.1762	1.9768		1.1048	1.0992	1.1050
H7	3.7276	4.6257	2.1096	5.1889	2.3758	1.1048		1.7925	1.8070
H8	2.8505	3.5884	2.0417	4.0479	2.8539	1.0992	1.7925		1.7905
H9	2.9134	3.5800	2.1153	4.3656	2.3766	1.1050	1.8070	1.7905

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.269	H1	O3	H5	108.490
H1	O3	C6	110.993	O2	H1	O3	171.168
O3	C6	H7	111.360	O3	C6	H8	106.317
O3	C6	H9	111.825	H5	O3	C6	108.461
H7	C6	H8	108.841	H7	C6	H9	109.717
H8	C6	H9	108.651

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

using model chemistry: PBEPBE/6-31+G**

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	0.418
2	O	-0.761
3	O	-0.559
4	H	0.342
5	H	0.364
6	C	-0.308
7	H	0.157
8	H	0.180
9	H	0.167

	x	y	z	Total
	-2.669	0.913	-0.308	2.838
CHELPG
AIM
ESP

	x	y	z
x	4.763	0.081	-0.067
y	0.081	3.998	0.083
z	-0.067	0.083	3.709

<r²>	93.434
(<r²>)^1/2	9.666

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

using model chemistry: PBEPBE/6-31+G**

States and conformations

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