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	hartrees
Energy at 0K	-191.949681
Energy at 298.15K	-191.955293
Counterpoise corrected energy	-191.948292
CP Energy at 298.15K	-191.953756
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	79.171372

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3795	3751	73.31
2	A	3731	3688	37.39
3	A	3502	3462	504.16
4	A	3088	3053	15.30
5	A	3025	2990	39.20
6	A	2957	2923	59.24
7	A	1598	1580	49.54
8	A	1461	1445	6.94
9	A	1452	1435	5.09
10	A	1432	1416	4.66
11	A	1323	1308	25.56
12	A	1137	1124	0.01
13	A	1049	1037	8.30
14	A	1016	1004	132.62
15	A	700	692	81.48
16	A	431	426	57.44
17	A	314	311	197.95
18	A	202	200	2.46
19	A	128	126	134.92
20	A	80	79	22.26
21	A	61	60	13.41

Atom	x (Å)	y (Å)	z (Å)
H1	1.144	0.137	-0.051
O2	2.053	-0.212	0.108
O3	-0.632	0.665	-0.105
H4	2.577	0.084	-0.655
H5	-0.797	1.259	0.649
C6	-1.515	-0.466	0.002
H7	-2.574	-0.156	-0.052
H8	-1.291	-1.116	-0.855
H9	-1.340	-1.036	0.933

	H1	O2	O3	H4	H5	C6	H7	H8	H9
H1		0.9859	1.8535	1.5558	2.3485	2.7270	3.7296	2.8541	2.9184
O2	0.9859		2.8319	0.9718	3.2520	3.5781	4.6297	3.5950	3.5882
O3	1.8535	2.8319		3.3064	0.9740	1.4391	2.1095	2.0417	2.1154
H4	1.5558	0.9718	3.3064		3.8028	4.1804	5.1914	4.0543	4.3729
H5	2.3485	3.2520	0.9740	3.8028		1.9769	2.3771	2.8539	2.3756
C6	2.7270	3.5781	1.4391	4.1804	1.9769		1.1049	1.0992	1.1050
H7	3.7296	4.6297	2.1095	5.1914	2.3771	1.1049		1.7925	1.8070
H8	2.8541	3.5950	2.0417	4.0543	2.8539	1.0992	1.7925		1.7905
H9	2.9184	3.5882	2.1154	4.3729	2.3756	1.1050	1.8070	1.7905

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.252	H1	O3	H5	108.264
H1	O3	C6	111.213	O2	H1	O3	171.262
O3	C6	H7	111.359	O3	C6	H8	106.322
O3	C6	H9	111.838	H5	O3	C6	108.472
H7	C6	H8	108.835	H7	C6	H9	109.711
H8	C6	H9	108.647

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

using model chemistry: PBEPBEultrafine/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
	-2.673	0.916	-0.307	2.842
CHELPG
AIM
ESP

	x	y	z
x	4.765	0.082	-0.066
y	0.082	3.996	0.083
z	-0.066	0.083	3.709

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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