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	hartrees
Energy at 0K	-192.178049
Energy at 298.15K	-192.183305
Counterpoise corrected energy	-192.176682
CP Energy at 298.15K	-192.181754
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	78.326272

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3810	3673	10.15
2	A'	3713	3580	422.56
3	A'	3113	3002	44.06
4	A'	2988	2881	86.22
5	A'	1618	1560	93.35
6	A'	1513	1459	3.52
7	A'	1484	1431	9.53
8	A'	1410	1359	40.36
9	A'	1112	1073	16.74
10	A'	1071	1032	111.53
11	A'	275	265	249.93
12	A'	174	168	11.51
13	A'	80	78	34.27
14	A"	3926	3785	86.10
15	A"	3034	2925	77.96
16	A"	1500	1446	1.78
17	A"	1175	1133	0.28
18	A"	713	687	169.73
19	A"	213	205	1.33
20	A"	92	89	13.50
21	A"	67	64	49.64

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	0.382	0.000
O2	-0.966	0.270	0.000
O3	1.891	0.761	0.000
C4	-1.274	-1.115	0.000
H5	2.187	1.260	0.772
H6	2.187	1.260	-0.772
H7	-2.363	-1.204	0.000
H8	-0.886	-1.628	-0.893
H9	-0.886	-1.628	0.893

	H1	O2	O3	C4	H5	H6	H7	H8	H9
H1		0.9720	1.9285	1.9656	2.4800	2.4800	2.8465	2.3714	2.3714
O2	0.9720		2.8983	1.4191	3.3934	3.3934	2.0318	2.0993	2.0993
O3	1.9285	2.8983		3.6788	0.9657	0.9657	4.6863	3.7706	3.7706
C4	1.9656	1.4191	3.6788		4.2678	4.2678	1.0934	1.1001	1.1001
H5	2.4800	3.3934	0.9657	4.2678		1.5437	5.2323	4.5342	4.2193
H6	2.4800	3.3934	0.9657	4.2678	1.5437		5.2323	4.2193	4.5342
H7	2.8465	2.0318	4.6863	1.0934	5.2323	5.2323		1.7772	1.7772
H8	2.3714	2.0993	3.7706	1.1001	4.5342	4.2193	1.7772		1.7853
H9	2.3714	2.0993	3.7706	1.1001	4.2193	4.5342	1.7772	1.7853

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	109.150	H1	O3	H5	113.728
H1	O3	H6	113.728	O2	H1	O3	175.282
O2	C4	H7	107.223	O2	C4	H8	112.264
O2	C4	H9	112.264	H5	O3	H6	106.114
H7	C4	H8	108.235	H7	C4	H9	108.235
H8	C4	H9	108.468

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

using model chemistry: B3LYP/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	0.414
2	O	-0.573
3	O	-0.759
4	C	-0.208
5	H	0.375
6	H	0.375
7	H	0.138
8	H	0.119
9	H	0.119

	x	y	z	Total
	2.958	0.686	0.000	3.036
CHELPG
AIM
ESP

	x	y	z
x	4.218	0.384	0.000
y	0.384	4.026	0.000
z	0.000	0.000	3.692

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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