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	hartrees
Energy at 0K	-192.245985
Energy at 298.15K	-192.251360
Nuclear repulsion energy	40.211531

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3897	3780	85.41
2	A	3851	3736	45.47
3	A	3683	3573	412.16
4	A	3126	3032	16.74
5	A	3069	2977	38.19
6	A	3013	2923	52.91
7	A	1648	1598	47.80
8	A	1510	1465	6.14
9	A	1501	1456	4.23
10	A	1482	1437	3.28
11	A	1366	1325	26.51
12	A	1176	1140	0.34
13	A	1078	1046	12.23
14	A	1037	1006	122.98
15	A	625	606	66.85
16	A	371	360	60.47
17	A	291	282	153.14
18	A	171	166	3.11
19	A	111	108	115.98
20	A	62	60	15.86
21	A	45	44	9.22

Atom	x (Å)	y (Å)	z (Å)
H1	1.223	0.110	-0.028
O2	2.131	-0.202	0.108
O3	-0.638	0.624	-0.098
H4	2.614	0.067	-0.677
H5	-0.835	1.288	0.567
C6	-1.583	-0.442	0.004
H7	-2.599	-0.091	-0.188
H8	-1.314	-1.171	-0.756
H9	-1.542	-0.924	0.983

	H1	O2	O3	H4	H5	C6	H7	H8	H9
H1		0.9698	1.9316	1.5351	2.4444	2.8597	3.8306	2.9341	3.1204
O2	0.9698		2.8967	0.9597	3.3508	3.7229	4.7405	3.6814	3.8443
O3	1.9316	2.8967		3.3487	0.9605	1.4280	2.0895	2.0279	2.0936
H4	1.5351	0.9597	3.3487		3.8636	4.2813	5.2376	4.1188	4.5832
H5	2.4444	3.3508	0.9605	3.8636		1.9668	2.3632	2.8332	2.3592
C6	2.8597	3.7229	1.4280	4.2813	1.9668		1.0920	1.0868	1.0919
H7	3.8306	4.7405	2.0895	5.2376	2.3632	1.0920		1.7718	1.7836
H8	2.9341	3.6814	2.0279	4.1188	2.8332	1.0868	1.7718		1.7704
H9	3.1204	3.8443	2.0936	4.5832	2.3592	1.0919	1.7836	1.7704

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.418	H1	O3	H5	110.862
H1	O3	C6	115.877	O2	H1	O3	173.090
O3	C6	H7	111.332	O3	C6	H8	106.700
O3	C6	H9	111.671	H5	O3	C6	109.297
H7	C6	H8	108.822	H7	C6	H9	109.511
H8	C6	H9	108.696

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

using model chemistry: B3LYP_cp_opt/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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Number	Element	Mulliken
1	H	0.000
2	O	0.000
3	O	-0.528
4	H	0.000
5	H	0.183
6	C	0.202
7	H	0.048
8	H	0.047
9	H	0.048

	x	y	z	Total
	-2.672	0.889	-0.356	2.838
CHELPG
AIM
ESP

	x	y	z
x	2.931	-0.165	0.006
y	-0.165	3.350	-0.050
z	0.006	-0.050	2.943

<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/6-311+G(3df,2pd)

States and conformations

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