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	hartrees
Energy at 0K	-191.948293
Energy at 298.15K	-191.953758
Nuclear repulsion energy	39.835826

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3797	3754	75.01
2	A	3730	3688	35.22
3	A	3522	3482	468.59
4	A	3088	3053	16.09
5	A	3022	2988	40.97
6	A	2956	2922	59.39
7	A	1593	1575	54.63
8	A	1462	1446	6.65
9	A	1451	1434	4.54
10	A	1434	1418	5.69
11	A	1319	1304	21.81
12	A	1137	1124	0.01
13	A	1045	1033	4.39
14	A	1014	1002	134.37
15	A	651	643	78.31
16	A	405	400	56.45
17	A	300	297	222.96
18	A	181	179	2.56
19	A	125	123	140.79
20	A	67	66	31.34
21	A	50	50	12.29

Atom	x (Å)	y (Å)	z (Å)
H1	1.170	0.140	-0.071
O2	2.074	-0.208	0.108
O3	-0.651	0.669	-0.108
H4	2.613	0.072	-0.650
H5	-0.787	1.239	0.670
C6	-1.524	-0.469	0.003
H7	-2.587	-0.165	0.010
H8	-1.339	-1.088	-0.886
H9	-1.305	-1.071	0.904

	H1	O2	O3	H4	H5	C6	H7	H8	H9
H1		0.9848	1.8974	1.5557	2.3645	2.7632	3.7700	2.9097	2.9225
O2	0.9848		2.8712	0.9717	3.2552	3.6087	4.6615	3.6618	3.5762
O3	1.8974	2.8712		3.3623	0.9741	1.4388	2.1108	2.0411	2.1164
H4	1.5557	0.9717	3.3623		3.8294	4.2229	5.2464	4.1252	4.3664
H5	2.3645	3.2552	0.9741	3.8294		1.9765	2.3762	2.8535	2.3791
C6	2.7632	3.6087	1.4388	4.2229	1.9765		1.1051	1.0992	1.1051
H7	3.7700	4.6615	2.1108	5.2464	2.3762	1.1051		1.7919	1.8063
H8	2.9097	3.6618	2.0411	4.1252	2.8535	1.0992	1.7919		1.7904
H9	2.9225	3.5762	2.1164	4.3664	2.3791	1.1051	1.8063	1.7904

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.341	H1	O3	H5	106.367
H1	O3	C6	111.091	O2	H1	O3	169.432
O3	C6	H7	111.472	O3	C6	H8	106.298
O3	C6	H9	111.934	H5	O3	C6	108.464
H7	C6	H8	108.759	H7	C6	H9	109.617
H8	C6	H9	108.625

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

using model chemistry: PBEPBE_cp_opt/6-31+G**

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	-0.493
4	H	0.000
5	H	0.338
6	C	-0.312
7	H	0.147
8	H	0.171
9	H	0.149

	x	y	z	Total
	-2.534	0.835	-0.293	2.684
CHELPG
AIM
ESP

	x	y	z
x	2.790	0.193	0.003
y	0.193	2.974	0.035
z	0.003	0.035	2.689

<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/6-31+G**

States and conformations

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