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	hartrees
Energy at 0K	-191.058049
Energy at 298.15K	-191.063645
Nuclear repulsion energy	39.428874

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3508	3384	29.34
2	A	3499	3376	4.56
3	A	3294	3178	252.73
4	A	3134	3024	20.94
5	A	3055	2948	67.05
6	A	3012	2906	47.07
7	A	1732	1671	56.91
8	A	1581	1526	4.33
9	A	1564	1509	4.67
10	A	1521	1468	3.88
11	A	1394	1345	24.64
12	A	1154	1113	0.01
13	A	1087	1049	27.21
14	A	996	961	96.11
15	A	704	679	145.16
16	A	421	406	151.38
17	A	352	340	103.03
18	A	208	200	4.98
19	A	113	109	109.30
20	A	67	65	18.27
21	A	42	41	9.70

Atom	x (Å)	y (Å)	z (Å)
H1	1.181	0.088	0.068
O2	2.143	-0.205	0.111
O3	-0.580	0.603	-0.073
H4	2.508	0.043	-0.781
H5	-0.914	1.407	0.405
C6	-1.614	-0.429	-0.000
H7	-2.534	-0.140	-0.526
H8	-1.192	-1.305	-0.497
H9	-1.868	-0.707	1.032

	H1	O2	O3	H4	H5	C6	H7	H8	H9
H1		1.0066	1.8398	1.5768	2.4980	2.8432	3.7693	2.8096	3.2949
O2	1.0066		2.8460	0.9959	3.4681	3.7653	4.7207	3.5643	4.1458
O3	1.8398	2.8460		3.2172	0.9934	1.4630	2.1393	2.0485	2.1440
H4	1.5768	0.9959	3.2172		3.8699	4.2221	5.0521	3.9489	4.7961
H5	2.4980	3.4681	0.9934	3.8699		2.0068	2.4263	2.8721	2.4030
C6	2.8432	3.7653	1.4630	4.2221	2.0068		1.0986	1.0919	1.0985
H7	3.7693	4.7207	2.1393	5.0521	2.4263	1.0986		1.7775	1.7868
H8	2.8096	3.5643	2.0485	3.9489	2.8721	1.0919	1.7775		1.7753
H9	3.2949	4.1458	2.1440	4.7961	2.4030	1.0985	1.7868	1.7753

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	103.887	H1	O3	H5	120.731
H1	O3	C6	118.380	O2	H1	O3	177.902
O3	C6	H7	112.490	O3	C6	H8	105.685
O3	C6	H9	112.879	H5	O3	C6	108.038
H7	C6	H8	108.472	H7	C6	H9	108.827
H8	C6	H9	108.287

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

using model chemistry: B3LYP_cp_opt/3-21G

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	-0.561
4	H	0.000
5	H	0.338
6	C	-0.316
7	H	0.165
8	H	0.207
9	H	0.167

	x	y	z	Total
	-3.835	1.262	-0.740	4.105
CHELPG
AIM
ESP

	x	y	z
x	2.059	0.158	-0.068
y	0.158	2.481	0.207
z	-0.068	0.207	1.896

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP_cp_opt/3-21G

States and conformations

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