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	hartrees
Energy at 0K	-191.091023
Energy at 298.15K	-191.096333
Nuclear repulsion energy	40.698919

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4244	3837	149.19
2	A	4194	3792	72.76
3	A	4092	3700	227.48
4	A	3299	2983	32.65
5	A	3240	2930	65.75
6	A	3181	2877	65.41
7	A	1757	1589	97.26
8	A	1637	1480	4.07
9	A	1628	1472	2.60
10	A	1617	1462	10.39
11	A	1473	1332	44.17
12	A	1282	1159	2.80
13	A	1165	1053	175.31
14	A	1153	1042	3.87
15	A	570	515	157.62
16	A	356	322	144.02
17	A	277	251	131.00
18	A	153	138	3.49
19	A	121	110	153.26
20	A	50	45	23.88
21	A	39	35	7.38

Atom	x (Å)	y (Å)	z (Å)
H1	1.328	0.098	0.033
O2	2.230	-0.184	0.103
O3	-0.676	0.591	-0.071
H4	2.655	0.048	-0.706
H5	-0.975	1.361	0.382
C6	-1.636	-0.436	0.001
H7	-2.561	-0.144	-0.486
H8	-1.225	-1.291	-0.515
H9	-1.842	-0.714	1.029

	H1	O2	O3	H4	H5	C6	H7	H8	H9
H1		0.9481	2.0660	1.5196	2.6497	3.0118	3.9315	2.9578	3.4211
O2	0.9481		3.0127	0.9423	3.5694	3.8760	4.8282	3.6807	4.2104
O3	2.0660	3.0127		3.4338	0.9428	1.4071	2.0657	2.0099	2.0675
H4	1.5196	0.9423	3.4338		4.0108	4.3754	5.2245	4.1086	4.8802
H5	2.6497	3.5694	0.9428	4.0108		1.9517	2.3526	2.8111	2.3402
C6	3.0118	3.8760	1.4071	4.3754	1.9517		1.0857	1.0805	1.0855
H7	3.9315	4.8282	2.0657	5.2245	2.3526	1.0857		1.7620	1.7718
H8	2.9578	3.6807	2.0099	4.1086	2.8111	1.0805	1.7620		1.7606
H9	3.4211	4.2104	2.0675	4.8802	2.3402	1.0855	1.7718	1.7606

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	106.996	H1	O3	H5	118.579
H1	O3	C6	119.046	O2	H1	O3	176.207
O3	C6	H7	111.273	O3	C6	H8	107.069
O3	C6	H9	111.431	H5	O3	C6	110.763
H7	C6	H8	108.860	H7	C6	H9	109.380
H8	C6	H9	108.741

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

using model chemistry: HF_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	-0.603
4	H	0.000
5	H	0.354
6	C	-0.092
7	H	0.105
8	H	0.132
9	H	0.105

	x	y	z	Total
	-3.148	1.113	-0.808	3.435
CHELPG
AIM
ESP

	x	y	z
x	2.403	0.104	-0.005
y	0.104	2.585	0.058
z	-0.005	0.058	2.335

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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