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	hartrees
Energy at 0K	-192.175604
Energy at 298.15K	-192.180743
HF Energy	-192.175604
Nuclear repulsion energy	79.184403

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3879	3704	11.05
2	A'	3771	3602	406.42
3	A'	3128	2987	47.10
4	A'	3000	2865	73.90
5	A'	1620	1547	73.32
6	A'	1519	1451	2.64
7	A'	1492	1425	11.84
8	A'	1436	1372	34.30
9	A'	1127	1076	1.01
10	A'	1100	1051	118.88
11	A'	254	243	258.25
12	A'	188	180	14.14
13	A'	66	63	28.22
14	A"	3989	3810	76.39
15	A"	3047	2910	81.88
16	A"	1492	1425	1.61
17	A"	1186	1133	0.50
18	A"	707	675	164.45
19	A"	207	197	0.11
20	A"	78	74	50.77
21	A"	33	31	10.96

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	0.392	0.000
O2	-0.962	0.352	0.000
O3	1.977	0.587	0.000
C4	-1.361	-0.996	0.000
H5	2.261	1.088	0.765
H6	2.261	1.088	-0.765
H7	-2.451	-1.018	0.000
H8	-1.012	-1.540	-0.888
H9	-1.012	-1.540	0.888

	H1	O2	O3	C4	H5	H6	H7	H8	H9
H1		0.9628	1.9866	1.9439	2.4862	2.4862	2.8279	2.3543	2.3543
O2	0.9628		2.9483	1.4060	3.3932	3.3932	2.0238	2.0902	2.0902
O3	1.9866	2.9483		3.6944	0.9574	0.9574	4.7102	3.7742	3.7742
C4	1.9439	1.4060	3.6944		4.2482	4.2482	1.0905	1.0978	1.0978
H5	2.4862	3.3932	0.9574	4.2482		1.5296	5.2179	4.5108	4.1990
H6	2.4862	3.3932	0.9574	4.2482	1.5296		5.2179	4.1990	4.5108
H7	2.8279	2.0238	4.7102	1.0905	5.2179	5.2179		1.7696	1.7696
H8	2.3543	2.0902	3.7742	1.0978	4.5108	4.1990	1.7696		1.7752
H9	2.3543	2.0902	3.7742	1.0978	4.1990	4.5108	1.7696	1.7752

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	108.852	H1	O3	H5	110.276
H1	O3	H6	110.276	O2	H1	O3	176.727
O2	C4	H7	107.648	O2	C4	H8	112.617
O2	C4	H9	112.617	H5	O3	H6	106.037
H7	C4	H8	107.929	H7	C4	H9	107.929
H8	C4	H9	107.908

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

using model chemistry: wB97X-D/TZVP

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	0.279
2	O	-0.432
3	O	-0.563
4	C	-0.158
5	H	0.295
6	H	0.295
7	H	0.111
8	H	0.086
9	H	0.086

	x	y	z	Total
	3.356	0.378	0.000	3.377
CHELPG
AIM
ESP

	x	y	z
x	4.021	0.343	0.000
y	0.343	3.542	0.000
z	0.000	0.000	3.569

<r²>	95.123
(<r²>)^1/2	9.753

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

using model chemistry: wB97X-D/TZVP

States and conformations

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