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	hartrees
Energy at 0K	-192.246477
Energy at 298.15K	-192.251917
Counterpoise corrected energy	-192.245985
CP Energy at 298.15K	-192.251368
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	78.898479

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3896	3779	84.44
2	A	3848	3733	45.59
3	A	3675	3564	424.14
4	A	3126	3032	16.66
5	A	3069	2977	37.47
6	A	3013	2923	53.08
7	A	1653	1603	47.66
8	A	1510	1465	6.42
9	A	1500	1455	4.35
10	A	1482	1437	3.20
11	A	1367	1326	27.38
12	A	1176	1140	0.34
13	A	1079	1046	13.42
14	A	1037	1006	122.54
15	A	645	625	65.64
16	A	384	373	56.83
17	A	296	288	155.41
18	A	177	171	2.99
19	A	117	113	114.37
20	A	65	63	14.18
21	A	50	49	9.17

Atom	x (Å)	y (Å)	z (Å)
H1	1.210	0.108	-0.029
O2	2.119	-0.203	0.108
O3	-0.635	0.628	-0.101
H4	2.602	0.066	-0.676
H5	-0.814	1.276	0.585
C6	-1.574	-0.443	0.004
H7	-2.596	-0.090	-0.152
H8	-1.326	-1.154	-0.779
H9	-1.505	-0.946	0.970

	H1	O2	O3	H4	H5	C6	H7	H8	H9
H1		0.9703	1.9183	1.5355	2.4166	2.8387	3.8135	2.9303	3.0795
O2	0.9703		2.8842	0.9597	3.3196	3.7026	4.7237	3.6821	3.7987
O3	1.9183	2.8842		3.3351	0.9606	1.4283	2.0893	2.0282	2.0937
H4	1.5355	0.9597	3.3351		3.8373	4.2619	5.2269	4.1143	4.5393
H5	2.4166	3.3196	0.9606	3.8373		1.9667	2.3630	2.8333	2.3585
C6	2.8387	3.7026	1.4283	4.2619	1.9667		1.0919	1.0868	1.0919
H7	3.8135	4.7237	2.0893	5.2269	2.3630	1.0919		1.7719	1.7837
H8	2.9303	3.6821	2.0282	4.1143	2.8333	1.0868	1.7719		1.7705
H9	3.0795	3.7987	2.0937	4.5393	2.3585	1.0919	1.7837	1.7705

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.413	H1	O3	H5	109.617
H1	O3	C6	115.259	O2	H1	O3	173.259
O3	C6	H7	111.300	O3	C6	H8	106.705
O3	C6	H9	111.663	H5	O3	C6	109.263
H7	C6	H8	108.831	H7	C6	H9	109.523
H8	C6	H9	108.712

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

using model chemistry: B3LYPultrafine/6-311+G(3df,2pd)

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

using model chemistry: B3LYPultrafine/6-311+G(3df,2pd)

States and conformations

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