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	hartrees
Energy at 0K	-191.852611
Energy at 298.15K	-191.857735
HF Energy	-191.153589
Counterpoise corrected energy	-191.851518
CP Energy at 298.15K	-191.856535
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	78.771818

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3862	3669	9.29
2	A'	3790	3601	421.71
3	A'	3171	3012	29.98
4	A'	3042	2890	65.40
5	A'	1632	1551	72.43
6	A'	1536	1459	3.69
7	A'	1494	1419	4.45
8	A'	1431	1359	30.22
9	A'	1128	1071	4.51
10	A'	1093	1038	104.12
11	A'	227	216	189.61
12	A'	167	158	14.60
13	A'	66	63	37.81
14	A"	3975	3776	100.09
15	A"	3109	2954	49.39
16	A"	1523	1447	2.59
17	A"	1193	1133	0.62
18	A"	692	657	116.39
19	A"	189	179	1.40
20	A"	88	84	12.22
21	A"	71	68	43.89

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	0.407	0.000
O2	-0.963	0.351	0.000
O3	1.929	0.605	0.000
C4	-1.321	-1.016	0.000
H5	2.255	1.092	0.759
H6	2.255	1.092	-0.759
H7	-2.406	-1.066	0.000
H8	-0.953	-1.537	-0.887
H9	-0.953	-1.537	0.887

	H1	O2	O3	C4	H5	H6	H7	H8	H9
H1		0.9645	1.9387	1.9415	2.4765	2.4765	2.8208	2.3393	2.3393
O2	0.9645		2.9026	1.4133	3.3887	3.3887	2.0222	2.0858	2.0858
O3	1.9387	2.9026		3.6312	0.9595	0.9595	4.6452	3.6981	3.6981
C4	1.9415	1.4133	3.6312		4.2203	4.2203	1.0863	1.0920	1.0920
H5	2.4765	3.3887	0.9595	4.2203		1.5181	5.1924	4.4625	4.1500
H6	2.4765	3.3887	0.9595	4.2203	1.5181		5.1924	4.1500	4.4625
H7	2.8208	2.0222	4.6452	1.0863	5.1924	5.1924		1.7662	1.7662
H8	2.3393	2.0858	3.6981	1.0920	4.4625	4.1500	1.7662		1.7732
H9	2.3393	2.0858	3.6981	1.0920	4.1500	4.4625	1.7662	1.7732

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	107.980	H1	O3	H5	112.998
H1	O3	H6	112.998	O2	H1	O3	177.456
O2	C4	H7	107.276	O2	C4	H8	112.086
O2	C4	H9	112.086	H5	O3	H6	104.567
H7	C4	H8	108.345	H7	C4	H9	108.345
H8	C4	H9	108.569

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

using model chemistry: MP2/6-311+G(3df,2pd)

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	0.264
2	O	-0.674
3	O	-0.288
4	C	0.412
5	H	0.136
6	H	0.136
7	H	0.005
8	H	0.005
9	H	0.005

	x	y	z	Total
	2.890	0.471	0.000	2.928
CHELPG
AIM
ESP

	x	y	z
x	4.629	0.000	0.371
y	0.000	4.019	0.000
z	0.371	0.000	4.390

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: MP2/6-311+G(3df,2pd)

States and conformations

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