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	hartrees
Energy at 0K	-192.249868
Energy at 298.15K	-192.254984
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3792	3678	7.80
2	A'	3698	3587	415.67
3	A'	3092	2999	38.72
4	A'	2981	2891	77.38
5	A'	1629	1580	76.08
6	A'	1510	1465	3.59
7	A'	1477	1433	3.92
8	A'	1415	1373	35.18
9	A'	1111	1078	9.19
10	A'	1059	1027	104.50
11	A'	243	236	195.87
12	A'	155	151	9.66
13	A'	74	72	35.00
14	A"	3891	3774	83.10
15	A"	3020	2930	64.70
16	A"	1497	1452	2.40
17	A"	1172	1137	0.54
18	A"	658	638	104.15
19	A"	189	184	0.43
20	A"	88	85	8.61
21	A"	66	64	47.38

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	0.360	0.000
O2	-0.963	0.270	0.000
O3	1.926	0.748	0.000
C4	-1.301	-1.106	0.000
H5	2.173	1.276	0.766
H6	2.173	1.276	-0.766
H7	-2.388	-1.174	0.000
H8	-0.925	-1.624	-0.889
H9	-0.925	-1.624	0.889

	H1	O2	O3	C4	H5	H6	H7	H8	H9
H1		0.9676	1.9647	1.9609	2.4797	2.4797	2.8389	2.3634	2.3634
O2	0.9676		2.9287	1.4177	3.3820	3.3820	2.0291	2.0932	2.0932
O3	1.9647	2.9287		3.7224	0.9625	0.9625	4.7233	3.8146	3.8146
C4	1.9609	1.4177	3.7224		4.2821	4.2821	1.0892	1.0954	1.0954
H5	2.4797	3.3820	0.9625	4.2821		1.5321	5.2345	4.5557	4.2462
H6	2.4797	3.3820	0.9625	4.2821	1.5321		5.2345	4.2462	4.5557
H7	2.8389	2.0291	4.7233	1.0892	5.2345	5.2345		1.7700	1.7700
H8	2.3634	2.0932	3.8146	1.0954	4.5557	4.2462	1.7700		1.7781
H9	2.3634	2.0932	3.8146	1.0954	4.2462	4.5557	1.7700	1.7781

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	109.125	H1	O3	H5	111.117
H1	O3	H6	111.117	O2	H1	O3	173.947
O2	C4	H7	107.353	O2	C4	H8	112.169
O2	C4	H9	112.169	H5	O3	H6	105.481
H7	C4	H8	108.243	H7	C4	H9	108.243
H8	C4	H9	108.517

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

using model chemistry: B3LYPultrafine_cp_opt/aug-cc-pVTZ

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	-0.356
4	C	0.000
5	H	0.178
6	H	0.178
7	H	0.000
8	H	0.000
9	H	0.000

	x	y	z	Total
	2.556	0.720	0.000	2.656
CHELPG
AIM
ESP

	x	y	z
x	1.403	0.018	0.000
y	0.018	1.436	0.000
z	0.000	0.000	1.525

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYPultrafine_cp_opt/aug-cc-pVTZ

States and conformations

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