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	hartrees
Energy at 0K	-192.168142
Energy at 298.15K	-192.173414
HF Energy	-192.168142
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	78.901061

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3797	3664	8.17
2	A'	3689	3560	434.07
3	A'	3085	2977	50.16
4	A'	2963	2860	74.16
5	A'	1660	1602	72.86
6	A'	1518	1465	2.19
7	A'	1489	1437	5.56
8	A'	1447	1396	37.61
9	A'	1125	1085	2.49
10	A'	1086	1048	98.74
11	A'	323	312	227.92
12	A'	189	182	2.90
13	A'	64	62	32.70
14	A"	3896	3759	54.97
15	A"	3000	2895	86.79
16	A"	1496	1443	0.66
17	A"	1180	1139	1.14
18	A"	703	678	91.17
19	A"	211	204	10.43
20	A"	96	93	29.66
21	A"	42	41	32.31

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	0.346	0.000
O2	-0.956	0.190	0.000
O3	1.834	0.895	0.000
C4	-1.167	-1.203	0.000
H5	1.863	1.486	0.761
H6	1.863	1.486	-0.761
H7	-2.248	-1.376	0.000
H8	-0.749	-1.702	-0.890
H9	-0.749	-1.702	0.890

	H1	O2	O3	C4	H5	H6	H7	H8	H9
H1		0.9692	1.9143	1.9397	2.3125	2.3125	2.8319	2.3552	2.3552
O2	0.9692		2.8782	1.4087	3.1950	3.1950	2.0297	2.1004	2.1004
O3	1.9143	2.8782		3.6617	0.9635	0.9635	4.6712	3.7692	3.7692
C4	1.9397	1.4087	3.6617		4.1217	4.1217	1.0949	1.1020	1.1020
H5	2.3125	3.1950	0.9635	4.1217		1.5217	5.0664	4.4392	4.1229
H6	2.3125	3.1950	0.9635	4.1217	1.5217		5.0664	4.1229	4.4392
H7	2.8319	2.0297	4.6712	1.0949	5.0664	5.0664		1.7732	1.7732
H8	2.3552	2.1004	3.7692	1.1020	4.4392	4.1229	1.7732		1.7794
H9	2.3552	2.1004	3.7692	1.1020	4.1229	4.4392	1.7732	1.7794

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	107.892	H1	O3	H5	101.806
H1	O3	H6	101.806	O2	H1	O3	172.644
O2	C4	H7	107.668	O2	C4	H8	112.992
O2	C4	H9	112.992	H5	O3	H6	104.304
H7	C4	H8	107.632	H7	C4	H9	107.632
H8	C4	H9	107.672

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

using model chemistry: B3LYP/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: B3LYP/6-31G(2df,p)

States and conformations

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