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	hartrees
Energy at 0K	-191.090310
Energy at 298.15K	-191.095299
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4148	3750	21.46
2	A'	4136	3739	306.33
3	A'	3269	2956	59.31
4	A'	3157	2854	81.06
5	A'	1738	1571	121.38
6	A'	1638	1481	3.24
7	A'	1615	1461	12.39
8	A'	1509	1365	48.88
9	A'	1188	1074	127.94
10	A'	1185	1072	21.64
11	A'	205	185	288.22
12	A'	135	122	28.80
13	A'	59	54	47.13
14	A"	4264	3855	115.36
15	A"	3202	2895	94.64
16	A"	1627	1471	1.35
17	A"	1282	1159	3.14
18	A"	627	567	205.05
19	A"	182	164	11.14
20	A"	85	77	27.25
21	A"	58	52	22.62

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	0.433	0.000
O2	-0.942	0.519	0.000
O3	2.103	0.250	0.000
C4	-1.544	-0.742	0.000
H5	2.575	0.549	0.760
H6	2.575	0.549	-0.760
H7	-2.616	-0.592	0.000
H8	-1.277	-1.319	-0.883
H9	-1.277	-1.319	0.883

	H1	O2	O3	C4	H5	H6	H7	H8	H9
H1		0.9459	2.1104	1.9400	2.6870	2.6870	2.8092	2.3409	2.3409
O2	0.9459		3.0564	1.3970	3.5980	3.5980	2.0085	2.0661	2.0661
O3	2.1104	3.0564		3.7790	0.9437	0.9437	4.7928	3.8298	3.8298
C4	1.9400	1.3970	3.7790		4.3826	4.3826	1.0823	1.0880	1.0880
H5	2.6870	3.5980	0.9437	4.3826		1.5210	5.3683	4.5859	4.2829
H6	2.6870	3.5980	0.9437	4.3826	1.5210		5.3683	4.2829	4.5859
H7	2.8092	2.0085	4.7928	1.0823	5.3683	5.3683		1.7605	1.7605
H8	2.3409	2.0661	3.8298	1.0880	4.5859	4.2829	1.7605		1.7669
H9	2.3409	2.0661	3.8298	1.0880	4.2829	4.5859	1.7605	1.7669

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	110.306	H1	O3	H5	118.093
H1	O3	H6	118.093	O2	H1	O3	179.746
O2	C4	H7	107.540	O2	C4	H8	111.890
O2	C4	H9	111.890	H5	O3	H6	107.387
H7	C4	H8	108.415	H7	C4	H9	108.415
H8	C4	H9	108.575

All results from a given calculation for CH₃OHH₂O (methanol water 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	-0.745
4	C	0.000
5	H	0.373
6	H	0.373
7	H	0.000
8	H	0.000
9	H	0.000

	x	y	z	Total
	3.243	-0.471	0.000	3.277
CHELPG
AIM
ESP

	x	y	z
x	0.793	0.029	0.000
y	0.029	0.851	0.000
z	0.000	0.000	1.126

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for CH3OHH2O (methanol water dimer)

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

States and conformations

All results from a given calculation for CH₃OHH₂O (methanol water dimer)