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	hartrees
Energy at 0K	-192.110290
Energy at 298.15K	-192.115527
HF Energy	-192.110290
Nuclear repulsion energy	78.772183

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3732	3678	6.82
2	A'	3598	3546	413.75
3	A'	3031	2987	64.84
4	A'	2895	2854	96.83
5	A'	1616	1593	58.21
6	A'	1485	1464	1.39
7	A'	1459	1438	12.37
8	A'	1426	1406	30.05
9	A'	1103	1087	9.99
10	A'	1038	1023	99.05
11	A'	293	289	260.73
12	A'	194	191	0.50
13	A'	61	60	41.11
14	A"	3837	3783	43.14
15	A"	2929	2887	115.04
16	A"	1459	1438	0.87
17	A"	1149	1132	0.39
18	A"	726	715	107.14
19	A"	222	219	15.74
20	A"	103	101	35.62
21	A"	29	29	31.18

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	0.378	0.000
O2	-0.966	0.262	0.000
O3	1.868	0.776	0.000
C4	-1.206	-1.138	0.000
H5	1.952	1.364	0.762
H6	1.952	1.364	-0.762
H7	-2.292	-1.288	0.000
H8	-0.795	-1.644	-0.893
H9	-0.795	-1.644	0.893

	H1	O2	O3	C4	H5	H6	H7	H8	H9
H1		0.9734	1.9095	1.9375	2.3156	2.3156	2.8340	2.3493	2.3493
O2	0.9734		2.8804	1.4203	3.2113	3.2113	2.0396	2.1116	2.1116
O3	1.9095	2.8804		3.6207	0.9661	0.9661	4.6438	3.7070	3.7070
C4	1.9375	1.4203	3.6207		4.1002	4.1002	1.0968	1.1056	1.1056
H5	2.3156	3.2113	0.9661	4.1002		1.5240	5.0622	4.3966	4.0752
H6	2.3156	3.2113	0.9661	4.1002	1.5240		5.0622	4.0752	4.3966
H7	2.8340	2.0396	4.6438	1.0968	5.0622	5.0622		1.7795	1.7795
H8	2.3493	2.1116	3.7070	1.1056	4.3966	4.0752	1.7795		1.7867
H9	2.3493	2.1116	3.7070	1.1056	4.0752	4.3966	1.7795	1.7867

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	107.536	H1	O3	H5	109.969
H1	O3	H6	109.969	O2	H1	O3	178.204
O2	C4	H7	107.512	O2	C4	H8	113.167
O2	C4	H9	113.167	H5	O3	H6	104.753
H7	C4	H8	107.774	H7	C4	H9	107.774
H8	C4	H9	107.204

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

using model chemistry: B97D3/6-311G**

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	0.224
2	O	-0.427
3	O	-0.457
4	C	-0.116
5	H	0.262
6	H	0.262
7	H	0.099
8	H	0.078
9	H	0.078

	x	y	z	Total
	2.312	1.222	0.000	2.615
CHELPG
AIM
ESP

	x	y	z
x	3.910	0.542	0.000
y	0.542	3.782	0.000
z	0.000	0.000	3.457

<r²>	96.016
(<r²>)^1/2	9.799

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

using model chemistry: B97D3/6-311G**

States and conformations

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