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	hartrees
Energy at 0K	-191.900909
Energy at 298.15K	-191.906423
Nuclear repulsion energy	39.903071

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3708	3655	39.52
2	A	3645	3593	16.87
3	A	3481	3431	334.49
4	A	3081	3037	23.34
5	A	3001	2958	59.35
6	A	2946	2904	56.66
7	A	1714	1690	55.25
8	A	1491	1470	4.39
9	A	1476	1455	3.51
10	A	1459	1438	6.10
11	A	1364	1344	27.50
12	A	1146	1130	0.07
13	A	1067	1052	0.87
14	A	1033	1019	128.63
15	A	656	647	84.89
16	A	435	428	61.89
17	A	313	309	190.29
18	A	197	194	1.48
19	A	111	110	114.15
20	A	70	69	24.57
21	A	49	48	9.65

Atom	x (Å)	y (Å)	z (Å)
H1	-1.160	0.131	0.055
O2	-2.074	-0.204	-0.110
O3	0.672	0.685	0.110
H4	-2.557	0.085	0.687
H5	0.790	1.199	-0.714
C6	1.500	-0.478	-0.002
H7	2.573	-0.218	-0.094
H8	1.361	-1.049	0.929
H9	1.211	-1.126	-0.853

	H1	O2	O3	H4	H5	C6	H7	H8	H9
H1		0.9874	1.9150	1.5339	2.3531	2.7294	3.7522	2.9178	2.8337
O2	0.9874		2.8950	0.9758	3.2464	3.5860	4.6469	3.6871	3.4923
O3	1.9150	2.8950		3.3351	0.9780	1.4318	2.1143	2.0382	2.1207
H4	1.5339	0.9758	3.3351		3.7961	4.1534	5.1980	4.0864	4.2474
H5	2.3531	3.2464	0.9780	3.7961		1.9556	2.3605	2.8428	2.3675
C6	2.7294	3.5860	1.4318	4.1534	1.9556		1.1077	1.1008	1.1079
H7	3.7522	4.6469	2.1143	5.1980	2.3605	1.1077		1.7902	1.8033
H8	2.9178	3.6871	2.0382	4.0864	2.8428	1.1008	1.7902		1.7896
H9	2.8337	3.4923	2.1207	4.2474	2.3675	1.1079	1.8033	1.7896

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	102.760	H1	O3	H5	104.112
H1	O3	C6	108.415	O2	H1	O3	171.327
O3	C6	H7	112.096	O3	C6	H8	106.444
O3	C6	H9	112.611	H5	O3	C6	106.979
H7	C6	H8	108.309	H7	C6	H9	108.960
H8	C6	H9	108.241

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

using model chemistry: PBEPBEultrafine_cp_opt/6-31G*

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	-0.580
4	H	0.000
5	H	0.384
6	C	-0.267
7	H	0.143
8	H	0.175
9	H	0.145

	x	y	z	Total
	2.515	0.811	0.209	2.651
CHELPG
AIM
ESP

	x	y	z
x	2.178	-0.143	0.031
y	-0.143	2.594	-0.148
z	0.031	-0.148	2.426

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBEultrafine_cp_opt/6-31G*

States and conformations

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