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	hartrees
Energy at 0K	-192.161657
Energy at 298.15K	-192.167001
HF Energy	-192.161657
Nuclear repulsion energy	78.928718

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3764	3633	7.96
2	A'	3628	3501	443.11
3	A'	3088	2980	55.12
4	A'	2959	2855	78.17
5	A'	1673	1615	69.53
6	A'	1528	1475	1.41
7	A'	1492	1440	7.23
8	A'	1452	1401	36.05
9	A'	1123	1084	2.69
10	A'	1079	1041	97.63
11	A'	339	327	233.51
12	A'	191	185	1.67
13	A'	69	67	33.56
14	A"	3865	3730	49.33
15	A"	2997	2892	95.50
16	A"	1509	1456	0.35
17	A"	1178	1137	1.04
18	A"	718	693	85.06
19	A"	222	214	13.28
20	A"	103	99	28.93
21	A"	47	45	33.16

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	0.442	0.000
O2	-0.968	0.421	0.000
O3	1.984	0.469	0.000
C4	-1.371	-0.930	0.000
H5	2.304	0.963	0.760
H6	2.304	0.963	-0.760
H7	-2.465	-0.940	0.000
H8	-1.026	-1.484	-0.889
H9	-1.026	-1.484	0.889

	H1	O2	O3	C4	H5	H6	H7	H8	H9
H1		0.9679	1.9844	1.9393	2.4816	2.4816	2.8259	2.3561	2.3561
O2	0.9679		2.9522	1.4098	3.4024	3.4024	2.0234	2.1026	2.1026
O3	1.9844	2.9522		3.6348	0.9614	0.9614	4.6669	3.6966	3.6966
C4	1.9393	1.4098	3.6348		4.2030	4.2030	1.0943	1.1022	1.1022
H5	2.4816	3.4024	0.9614	4.2030		1.5204	5.1907	4.4492	4.1345
H6	2.4816	3.4024	0.9614	4.2030	1.5204		5.1907	4.1345	4.4492
H7	2.8259	2.0234	4.6669	1.0943	5.1907	5.1907		1.7764	1.7764
H8	2.3561	2.1026	3.6966	1.1022	4.4492	4.1345	1.7764		1.7770
H9	2.3561	2.1026	3.6966	1.1022	4.1345	4.4492	1.7764	1.7770

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	107.857	H1	O3	H5	109.857
H1	O3	H6	109.857	O2	H1	O3	179.533
O2	C4	H7	107.137	O2	C4	H8	113.088
O2	C4	H9	113.088	H5	O3	H6	104.499
H7	C4	H8	107.938	H7	C4	H9	107.938
H8	C4	H9	107.432

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

using model chemistry: TPSSh/6-31G(2df,p)

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

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

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