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	hartrees
Energy at 0K	-191.947376
Energy at 298.15K	-191.952533
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3826	3782	70.01
2	A	3705	3663	9.20
3	A	3563	3523	453.54
4	A	3052	3017	40.29
5	A	2962	2928	76.58
6	A	2914	2881	93.53
7	A	1579	1561	84.92
8	A	1464	1448	2.59
9	A	1448	1431	2.04
10	A	1432	1416	9.46
11	A	1372	1356	39.42
12	A	1135	1122	0.01
13	A	1081	1069	6.84
14	A	1045	1033	114.63
15	A	689	681	137.01
16	A	277	274	273.56
17	A	198	196	0.04
18	A	159	158	8.61
19	A	86	85	12.87
20	A	71	70	49.59
21	A	68	68	68.39

Atom	x (Å)	y (Å)	z (Å)
H1	-0.184	-0.269	0.000
O2	0.711	-0.674	-0.000
O3	-2.062	0.233	0.000
C4	1.678	0.372	0.000
H5	-2.482	-0.182	0.774
H6	-2.482	-0.182	-0.774
H7	2.671	-0.106	-0.000
H8	1.607	1.017	-0.899
H9	1.607	1.017	0.899

	H1	O2	O3	C4	H5	H6	H7	H8	H9
H1		0.9822	1.9439	1.9693	2.4265	2.4265	2.8596	2.3810	2.3810
O2	0.9822		2.9174	1.4244	3.3220	3.3220	2.0408	2.1144	2.1144
O3	1.9439	2.9174		3.7428	0.9736	0.9736	4.7451	3.8579	3.8579
C4	1.9693	1.4244	3.7428		4.2678	4.2678	1.1015	1.1091	1.1091
H5	2.4265	3.3220	0.9736	4.2678		1.5481	5.2115	4.5778	4.2630
H6	2.4265	3.3220	0.9736	4.2678	1.5481		5.2114	4.2630	4.5779
H7	2.8596	2.0408	4.7451	1.1015	5.2115	5.2114		1.7893	1.7893
H8	2.3810	2.1144	3.8579	1.1091	4.5778	4.2630	1.7893		1.7981
H9	2.3810	2.1144	3.8579	1.1091	4.2630	4.5779	1.7893	1.7981

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	108.426	H1	O3	H5	107.864
H1	O3	H6	107.867	O2	H1	O3	170.606
O2	C4	H7	107.101	O2	C4	H8	112.548
O2	C4	H9	112.548	H5	O3	H6	105.315
H7	C4	H8	108.074	H7	C4	H9	108.074
H8	C4	H9	108.311

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

using model chemistry: PBEPBEultrafine_cp_opt/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	0.000
2	O	0.000
3	O	-0.703
4	C	0.000
5	H	0.351
6	H	0.352
7	H	0.000
8	H	0.000
9	H	0.000

	x	y	z	Total
	-2.593	0.380	0.000	2.621
CHELPG
AIM
ESP

	x	y	z
x	1.110	-0.025	-0.049
y	-0.025	1.134	0.066
z	-0.049	0.066	1.295

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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