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	hartrees
Energy at 0K	-192.178047
Energy at 298.15K	-192.183329
Counterpoise corrected energy	-192.176682
CP Energy at 298.15K	-192.181773
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	78.335008

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3810	3668	10.15
2	A'	3711	3573	422.02
3	A'	3113	2997	44.14
4	A'	2988	2876	86.17
5	A'	1619	1558	93.32
6	A'	1513	1456	3.54
7	A'	1484	1429	9.48
8	A'	1409	1357	39.93
9	A'	1112	1071	16.42
10	A'	1071	1031	111.93
11	A'	274	264	249.75
12	A'	174	167	11.31
13	A'	78	76	34.35
14	A"	3926	3779	86.16
15	A"	3033	2920	77.97
16	A"	1500	1444	1.79
17	A"	1175	1131	0.28
18	A"	712	685	169.89
19	A"	216	208	1.08
20	A"	95	92	14.91
21	A"	78	75	48.19

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	0.386	0.000
O2	-0.966	0.276	0.000
O3	1.894	0.750	0.000
C4	-1.277	-1.108	0.000
H5	2.196	1.246	0.772
H6	2.196	1.246	-0.772
H7	-2.367	-1.195	0.000
H8	-0.891	-1.622	-0.893
H9	-0.891	-1.622	0.893

	H1	O2	O3	C4	H5	H6	H7	H8	H9
H1		0.9720	1.9285	1.9654	2.4812	2.4812	2.8464	2.3712	2.3712
O2	0.9720		2.8985	1.4191	3.3956	3.3956	2.0319	2.0993	2.0993
O3	1.9285	2.8985		3.6754	0.9657	0.9657	4.6839	3.7657	3.7657
C4	1.9654	1.4191	3.6754		4.2659	4.2659	1.0934	1.1001	1.1001
H5	2.4812	3.3956	0.9657	4.2659		1.5437	5.2319	4.5304	4.2153
H6	2.4812	3.3956	0.9657	4.2659	1.5437		5.2319	4.2153	4.5304
H7	2.8464	2.0319	4.6839	1.0934	5.2319	5.2319		1.7772	1.7772
H8	2.3712	2.0993	3.7657	1.1001	4.5304	4.2153	1.7772		1.7853
H9	2.3712	2.0993	3.7657	1.1001	4.2153	4.5304	1.7772	1.7853

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	109.133	H1	O3	H5	113.829
H1	O3	H6	113.829	O2	H1	O3	175.558
O2	C4	H7	107.227	O2	C4	H8	112.265
O2	C4	H9	112.265	H5	O3	H6	106.119
H7	C4	H8	108.230	H7	C4	H9	108.230
H8	C4	H9	108.471

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

using model chemistry: B3LYPultrafine/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	-0.758
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
	2.976	0.666	0.000	3.050
CHELPG
AIM
ESP

	x	y	z
x	4.223	0.381	0.000
y	0.381	4.022	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: B3LYPultrafine/6-31+G**

States and conformations

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