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	hartrees
Energy at 0K	-190.826280
Energy at 298.15K	-190.831843
Nuclear repulsion energy	39.159686

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3394	3363	26.85
2	A	3379	3349	4.54
3	A	3127	3099	275.05
4	A	3065	3038	18.14
5	A	2974	2947	70.63
6	A	2928	2901	56.85
7	A	1700	1685	45.12
8	A	1535	1521	4.76
9	A	1514	1500	5.26
10	A	1473	1459	2.93
11	A	1362	1350	22.15
12	A	1119	1109	0.38
13	A	1058	1048	22.40
14	A	969	960	94.22
15	A	713	706	129.63
16	A	429	425	122.84
17	A	354	351	113.31
18	A	215	213	5.87
19	A	111	110	105.79
20	A	62	61	18.27
21	A	31	31	7.59

Atom	x (Å)	y (Å)	z (Å)
H1	1.136	0.115	0.057
O2	2.101	-0.218	0.111
O3	-0.594	0.648	-0.084
H4	2.492	0.108	-0.758
H5	-0.940	1.382	0.510
C6	-1.560	-0.457	-0.003
H7	-2.552	-0.193	-0.422
H8	-1.130	-1.267	-0.613
H9	-1.701	-0.843	1.028

	H1	O2	O3	H4	H5	C6	H7	H8	H9
H1		1.0218	1.8156	1.5823	2.4735	2.7566	3.7313	2.7377	3.1478
O2	1.0218		2.8368	1.0070	3.4586	3.6700	4.6826	3.4733	3.9604
O3	1.8156	2.8368		3.2047	1.0050	1.4705	2.1575	2.0579	2.1643
H4	1.5823	1.0070	3.2047		3.8742	4.1605	5.0640	3.8775	4.6558
H5	2.4735	3.4586	1.0050	3.8742		2.0071	2.4380	2.8828	2.4071
C6	2.7566	3.6700	1.4705	4.1605	2.0071		1.1086	1.1010	1.1090
H7	3.7313	4.6826	2.1575	5.0640	2.4380	1.1086		1.7914	1.8016
H8	2.7377	3.4733	2.0579	3.8775	2.8828	1.1010	1.7914		1.7882
H9	3.1478	3.9604	2.1643	4.6558	2.4071	1.1090	1.8016	1.7882

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	102.510	H1	O3	H5	119.775
H1	O3	C6	113.633	O2	H1	O3	177.612
O3	C6	H7	112.799	O3	C6	H8	105.414
O3	C6	H9	113.341	H5	O3	C6	106.837
H7	C6	H8	108.338	H7	C6	H9	108.669
H8	C6	H9	108.030

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

using model chemistry: PBEPBE_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	-0.532
4	H	0.000
5	H	0.336
6	C	-0.382
7	H	0.178
8	H	0.220
9	H	0.179

	x	y	z	Total
	-3.645	1.276	-0.495	3.893
CHELPG
AIM
ESP

	x	y	z
x	1.912	-0.162	0.038
y	-0.162	2.385	-0.185
z	0.038	-0.185	2.207

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE_cp_opt/3-21G

States and conformations

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