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	hartrees
Energy at 0K	-192.135333
Energy at 298.15K	-192.141112
Counterpoise corrected energy	-192.131888
CP Energy at 298.15K	-192.137346
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	80.922781

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3810	3658	50.92
2	A	3745	3597	25.17
3	A	3618	3474	239.18
4	A	3147	3022	27.79
5	A	3100	2977	39.74
6	A	3035	2914	49.09
7	A	1744	1675	58.17
8	A	1539	1477	3.67
9	A	1527	1466	3.09
10	A	1501	1442	3.64
11	A	1395	1339	31.64
12	A	1186	1139	0.64
13	A	1091	1047	11.38
14	A	1049	1008	114.79
15	A	651	626	165.63
16	A	525	504	17.31
17	A	285	274	231.91
18	A	201	193	8.93
19	A	144	138	115.50
20	A	108	104	15.27
21	A	94	91	39.15

Atom	x (Å)	y (Å)	z (Å)
H1	-1.102	0.338	0.163
O2	-1.923	-0.111	-0.121
O3	0.769	0.752	0.142
H4	-2.320	-0.418	0.707
H5	0.734	1.166	-0.735
C6	1.280	-0.575	-0.028
H7	2.256	-0.571	-0.529
H8	1.408	-0.987	0.976
H9	0.577	-1.208	-0.583

	H1	O2	O3	H4	H5	C6	H7	H8	H9
H1		0.9773	1.9167	1.5329	2.2053	2.5578	3.5476	2.9525	2.4010
O2	0.9773		2.8390	0.9681	3.0111	3.2372	4.2242	3.6144	2.7687
O3	1.9167	2.8390		3.3510	0.9703	1.4314	2.1006	2.0316	2.0981
H4	1.5329	0.9681	3.3510		3.7301	3.6772	4.7428	3.7806	3.2682
H5	2.2053	3.0111	0.9703	3.7301		1.9566	2.3193	2.8315	2.3839
C6	2.5578	3.2372	1.4314	3.6772	1.9566		1.0978	1.0927	1.0968
H7	3.5476	4.2242	2.1006	4.7428	2.3193	1.0978		1.7770	1.7966
H8	2.9525	3.6144	2.0316	3.7806	2.8315	1.0927	1.7770		1.7803
H9	2.4010	2.7687	2.0981	3.2682	2.3839	1.0968	1.7966	1.7803

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	103.995	H1	O3	H5	93.824
H1	O3	C6	98.592	O2	H1	O3	156.321
O3	C6	H7	111.637	O3	C6	H8	106.427
O3	C6	H9	111.491	H5	O3	C6	107.560
H7	C6	H8	108.435	H7	C6	H9	109.907
H8	C6	H9	108.802

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

using model chemistry: B3LYP/6-31G*

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	0.404
2	O	-0.827
3	O	-0.609
4	H	0.377
5	H	0.408
6	C	-0.228
7	H	0.144
8	H	0.166
9	H	0.165

	x	y	z	Total
	1.782	-0.397	0.298	1.850
CHELPG
AIM
ESP

	x	y	z
x	3.667	0.048	-0.212
y	0.048	2.946	-0.257
z	-0.212	-0.257	3.084

<r²>	84.626
(<r²>)^1/2	9.199

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

using model chemistry: B3LYP/6-31G*

States and conformations

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