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	hartrees
Energy at 0K	-191.917246
Energy at 298.15K	-191.923049
HF Energy	-191.917246
Nuclear repulsion energy	81.468542

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3883	3690	58.41
2	A	3816	3627	35.68
3	A	3670	3487	269.89
4	A	3176	3018	24.22
5	A	3127	2972	36.58
6	A	3055	2903	46.38
7	A	1754	1666	62.43
8	A	1539	1462	4.81
9	A	1528	1452	4.28
10	A	1503	1428	2.55
11	A	1402	1332	33.63
12	A	1191	1132	0.70
13	A	1107	1052	6.73
14	A	1081	1027	123.16
15	A	666	633	168.56
16	A	532	505	17.75
17	A	292	277	237.24
18	A	209	198	9.88
19	A	140	133	116.91
20	A	106	101	16.60
21	A	91	86	43.20

Atom	x (Å)	y (Å)	z (Å)
H1	-1.082	0.333	0.158
O2	-1.903	-0.111	-0.121
O3	0.763	0.747	0.140
H4	-2.310	-0.392	0.706
H5	0.749	1.166	-0.730
C6	1.263	-0.571	-0.027
H7	2.254	-0.574	-0.498
H8	1.360	-0.997	0.975
H9	0.573	-1.196	-0.607

	H1	O2	O3	H4	H5	C6	H7	H8	H9
H1		0.9744	1.8907	1.5286	2.1987	2.5201	3.5187	2.8980	2.3797
O2	0.9744		2.8128	0.9641	3.0059	3.2008	4.1998	3.5540	2.7469
O3	1.8907	2.8128		3.3262	0.9666	1.4199	2.0918	2.0235	2.0904
H4	1.5286	0.9641	3.3262		3.7219	3.6521	4.7241	3.7290	3.2688
H5	2.1987	3.0059	0.9666	3.7219		1.9442	2.3125	2.8217	2.3721
C6	2.5201	3.2008	1.4199	3.6521	1.9442		1.0976	1.0925	1.0969
H7	3.5187	4.1998	2.0918	4.7241	2.3125	1.0976		1.7747	1.7957
H8	2.8980	3.5540	2.0235	3.7290	2.8217	1.0925	1.7747		1.7779
H9	2.3797	2.7469	2.0904	3.2688	2.3721	1.0969	1.7957	1.7779

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	104.106	H1	O3	H5	95.108
H1	O3	C6	98.141	O2	H1	O3	156.847
O3	C6	H7	111.747	O3	C6	H8	106.577
O3	C6	H9	111.675	H5	O3	C6	107.588
H7	C6	H8	108.265	H7	C6	H9	109.823
H8	C6	H9	108.597

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

using model chemistry: PBE1PBE/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	0.421
2	O	-0.856
3	O	-0.628
4	H	0.392
5	H	0.424
6	C	-0.301
7	H	0.168
8	H	0.190
9	H	0.188

	x	y	z	Total
	1.792	-0.347	0.310	1.852
CHELPG
AIM
ESP

	x	y	z
x	3.614	0.053	-0.206
y	0.053	2.905	-0.231
z	-0.206	-0.231	3.047

<r²>	83.292
(<r²>)^1/2	9.126

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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