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	hartrees
Energy at 0K	-191.663767
Energy at 298.15K	-191.668996
Counterpoise corrected energy	-191.663767
CP Energy at 298.15K	-191.668996
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	78.818076

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3839	3683	12.76
2	A'	3799	3645	357.95
3	A'	3129	3002	55.03
4	A'	3002	2880	71.32
5	A'	1688	1620	58.85
6	A'	1525	1463	2.36
7	A'	1495	1434	21.05
8	A'	1481	1421	31.09
9	A'	1132	1087	0.00
10	A'	1118	1073	95.32
11	A'	271	260	218.73
12	A'	192	184	8.73
13	A'	59	57	38.45
14	A"	3938	3778	47.91
15	A"	3051	2927	96.32
16	A"	1497	1436	0.58
17	A"	1185	1137	2.43
18	A"	732	702	113.60
19	A"	221	212	3.62
20	A"	95	91	16.34
21	A"	37	35	53.00

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	0.406	0.000
O2	-0.967	0.345	0.000
O3	1.913	0.616	0.000
C4	-1.273	-1.034	0.000
H5	2.109	1.187	0.755
H6	2.109	1.187	-0.755
H7	-2.372	-1.136	0.000
H8	-0.885	-1.563	-0.897
H9	-0.885	-1.563	0.897

	H1	O2	O3	C4	H5	H6	H7	H8	H9
H1		0.9694	1.9242	1.9218	2.3725	2.3725	2.8295	2.3379	2.3379
O2	0.9694		2.8929	1.4120	3.2780	3.2780	2.0411	2.1098	2.1098
O3	1.9242	2.8929		3.5876	0.9665	0.9665	4.6295	3.6584	3.6584
C4	1.9218	1.4120	3.5876		4.1158	4.1158	1.1043	1.1112	1.1112
H5	2.3725	3.2780	0.9665	4.1158		1.5100	5.1040	4.3885	4.0682
H6	2.3725	3.2780	0.9665	4.1158	1.5100		5.1040	4.0682	4.3885
H7	2.8295	2.0411	4.6295	1.1043	5.1040	5.1040		1.7885	1.7885
H8	2.3379	2.1098	3.6584	1.1112	4.3885	4.0682	1.7885		1.7939
H9	2.3379	2.1098	3.6584	1.1112	4.0682	4.3885	1.7885	1.7939

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	106.114	H1	O3	H5	105.465
H1	O3	H6	105.465	O2	H1	O3	177.349
O2	C4	H7	107.794	O2	C4	H8	112.932
O2	C4	H9	112.932	H5	O3	H6	102.734
H7	C4	H8	107.652	H7	C4	H9	107.652
H8	C4	H9	107.636

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

using model chemistry: QCISD/cc-pVDZ

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: QCISD/cc-pVDZ

States and conformations

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