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	hartrees
Energy at 0K	-192.177703
Energy at 298.15K	-192.183125
Nuclear repulsion energy	40.063337

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3896	3756	92.39
2	A	3836	3698	42.20
3	A	3670	3538	403.19
4	A	3149	3035	18.83
5	A	3087	2975	45.08
6	A	3024	2915	59.04
7	A	1630	1571	64.70
8	A	1512	1457	5.93
9	A	1502	1448	4.02
10	A	1485	1432	6.87
11	A	1357	1308	26.08
12	A	1175	1133	0.19
13	A	1073	1034	19.32
14	A	1043	1006	131.43
15	A	634	611	96.18
16	A	386	372	81.81
17	A	295	285	195.25
18	A	174	167	2.36
19	A	128	123	149.26
20	A	59	57	25.63
21	A	45	43	10.61

Atom	x (Å)	y (Å)	z (Å)
H1	1.217	0.106	-0.038
O2	2.130	-0.202	0.109
O3	-0.638	0.628	-0.101
H4	2.628	0.057	-0.675
H5	-0.821	1.285	0.581
C6	-1.584	-0.443	0.005
H7	-2.608	-0.088	-0.159
H8	-1.329	-1.159	-0.778
H9	-1.519	-0.946	0.977

	H1	O2	O3	H4	H5	C6	H7	H8	H9
H1		0.9743	1.9281	1.5484	2.4347	2.8545	3.8322	2.9384	3.1024
O2	0.9743		2.8970	0.9640	3.3379	3.7225	4.7468	3.6969	3.8237
O3	1.9281	2.8970		3.3643	0.9656	1.4324	2.0969	2.0320	2.1012
H4	1.5484	0.9640	3.3643		3.8703	4.2949	5.2631	4.1408	4.5749
H5	2.4347	3.3379	0.9656	3.8703		1.9756	2.3726	2.8434	2.3714
C6	2.8545	3.7225	1.4324	4.2949	1.9756		1.0967	1.0912	1.0966
H7	3.8322	4.7468	2.0969	5.2631	2.3726	1.0967		1.7797	1.7924
H8	2.9384	3.6969	2.0320	4.1408	2.8434	1.0912	1.7797		1.7785
H9	3.1024	3.8237	2.1012	4.5749	2.3714	1.0966	1.7924	1.7785

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	106.034	H1	O3	H5	110.068
H1	O3	C6	115.511	O2	H1	O3	172.601
O3	C6	H7	111.324	O3	C6	H8	106.479
O3	C6	H9	111.680	H5	O3	C6	109.392
H7	C6	H8	108.870	H7	C6	H9	109.613
H8	C6	H9	108.762

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

using model chemistry: B3LYPultrafine_cp_opt/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	0.000
2	O	0.000
3	O	-0.533
4	H	0.000
5	H	0.340
6	C	-0.215
7	H	0.128
8	H	0.151
9	H	0.128

	x	y	z	Total
	-2.827	0.932	-0.447	3.010
CHELPG
AIM
ESP

	x	y	z
x	2.678	0.180	0.001
y	0.180	2.854	0.049
z	0.001	0.049	2.582

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYPultrafine_cp_opt/6-31+G**

States and conformations

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