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	hartrees
Energy at 0K	-192.014486
Energy at 298.15K	-192.019896
Nuclear repulsion energy	39.970049

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3797	3759	66.69
2	A	3743	3706	37.01
3	A	3533	3498	470.85
4	A	3066	3035	15.01
5	A	3005	2975	35.89
6	A	2945	2916	53.76
7	A	1611	1595	38.71
8	A	1457	1443	6.51
9	A	1445	1431	4.40
10	A	1425	1411	2.62
11	A	1328	1315	22.63
12	A	1134	1123	0.04
13	A	1048	1037	2.28
14	A	1008	998	122.01
15	A	639	633	54.20
16	A	387	383	41.87
17	A	293	290	169.60
18	A	178	176	3.71
19	A	115	113	108.55
20	A	64	63	15.85
21	A	51	51	10.32

Atom	x (Å)	y (Å)	z (Å)
H1	1.178	0.135	-0.053
O2	2.082	-0.210	0.107
O3	-0.649	0.662	-0.106
H4	2.597	0.090	-0.656
H5	-0.799	1.241	0.658
C6	-1.531	-0.464	0.002
H7	-2.587	-0.153	-0.020
H8	-1.333	-1.100	-0.867
H9	-1.339	-1.049	0.916

	H1	O2	O3	H4	H5	C6	H7	H8	H9
H1		0.9805	1.9027	1.5416	2.3738	2.7753	3.7762	2.9147	2.9461
O2	0.9805		2.8750	0.9678	3.2719	3.6234	4.6708	3.6610	3.6144
O3	1.9027	2.8750		3.3412	0.9692	1.4346	2.1037	2.0381	2.1089
H4	1.5416	0.9678	3.3412		3.8177	4.2161	5.2276	4.1110	4.3884
H5	2.3738	3.2719	0.9692	3.8177		1.9676	2.3659	2.8443	2.3665
C6	2.7753	3.6234	1.4346	4.2161	1.9676		1.1011	1.0956	1.1011
H7	3.7762	4.6708	2.1037	5.2276	2.3659	1.1011		1.7854	1.7986
H8	2.9147	3.6610	2.0381	4.1110	2.8443	1.0956	1.7854		1.7837
H9	2.9461	3.6144	2.1089	4.3884	2.3665	1.1011	1.7986	1.7837

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	104.600	H1	O3	H5	106.954
H1	O3	C6	111.759	O2	H1	O3	170.846
O3	C6	H7	111.446	O3	C6	H8	106.556
O3	C6	H9	111.875	H5	O3	C6	108.317
H7	C6	H8	108.740	H7	C6	H9	109.517
H8	C6	H9	108.581

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

using model chemistry: PBEPBE_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	-0.510
4	H	0.000
5	H	0.169
6	C	0.254
7	H	0.030
8	H	0.027
9	H	0.030

	x	y	z	Total
	-2.434	0.808	-0.202	2.573
CHELPG
AIM
ESP

	x	y	z
x	3.063	-0.159	0.008
y	-0.159	3.506	-0.038
z	0.008	-0.038	3.065

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

States and conformations

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