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	hartrees
Energy at 0K	-192.249867
Energy at 298.15K	-192.254867
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3791	3678	7.72
2	A'	3699	3588	415.84
3	A'	3092	3000	38.70
4	A'	2981	2892	77.33
5	A'	1629	1580	76.02
6	A'	1510	1465	3.60
7	A'	1477	1432	3.97
8	A'	1416	1373	35.14
9	A'	1111	1078	9.34
10	A'	1059	1027	104.07
11	A'	237	230	191.03
12	A'	155	150	11.22
13	A'	73	71	38.28
14	A"	3890	3773	82.84
15	A"	3021	2930	64.69
16	A"	1497	1452	2.39
17	A"	1172	1137	0.54
18	A"	657	638	104.19
19	A"	179	173	0.83
20	A"	82	79	9.18
21	A"	25	24	46.48

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	0.362	0.000
O2	-0.964	0.273	0.000
O3	1.927	0.743	0.000
C4	-1.303	-1.103	0.000
H5	2.176	1.271	0.766
H6	2.176	1.271	-0.766
H7	-2.390	-1.170	0.000
H8	-0.927	-1.622	-0.889
H9	-0.927	-1.622	0.889

	H1	O2	O3	C4	H5	H6	H7	H8	H9
H1		0.9677	1.9648	1.9608	2.4790	2.4790	2.8388	2.3633	2.3633
O2	0.9677		2.9290	1.4177	3.3817	3.3817	2.0291	2.0932	2.0932
O3	1.9648	2.9290		3.7208	0.9625	0.9625	4.7223	3.8123	3.8123
C4	1.9608	1.4177	3.7208		4.2806	4.2806	1.0891	1.0954	1.0954
H5	2.4790	3.3817	0.9625	4.2806		1.5315	5.2334	4.5535	4.2439
H6	2.4790	3.3817	0.9625	4.2806	1.5315		5.2334	4.2439	4.5535
H7	2.8388	2.0291	4.7223	1.0891	5.2334	5.2334		1.7701	1.7701
H8	2.3633	2.0932	3.8123	1.0954	4.5535	4.2439	1.7701		1.7781
H9	2.3633	2.0932	3.8123	1.0954	4.2439	4.5535	1.7701	1.7781

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	109.119	H1	O3	H5	111.057
H1	O3	H6	111.057	O2	H1	O3	174.084
O2	C4	H7	107.352	O2	C4	H8	112.167
O2	C4	H9	112.167	H5	O3	H6	105.415
H7	C4	H8	108.247	H7	C4	H9	108.247
H8	C4	H9	108.514

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

using model chemistry: B3LYP_cp_opt/aug-cc-pVTZ

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	-0.371
4	C	0.000
5	H	0.185
6	H	0.185
7	H	0.000
8	H	0.000
9	H	0.000

	x	y	z	Total
	2.558	0.716	0.000	2.656
CHELPG
AIM
ESP

	x	y	z
x	1.409	-0.020	0.000
y	-0.020	1.454	0.000
z	0.000	0.000	1.543

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP_cp_opt/aug-cc-pVTZ

States and conformations

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