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	hartrees
Energy at 0K	-191.060252
Energy at 298.15K	-191.065664
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3461	3339	5.89
2	A'	3260	3145	429.69
3	A'	3087	2979	87.52
4	A'	2949	2845	87.71
5	A'	1691	1632	34.86
6	A'	1591	1535	2.02
7	A'	1537	1483	2.12
8	A'	1487	1435	76.42
9	A'	1131	1092	33.87
10	A'	1023	987	65.39
11	A'	247	238	87.13
12	A'	218	210	178.94
13	A'	101	98	60.44
14	A"	3604	3478	3.69
15	A"	2966	2862	129.13
16	A"	1566	1511	0.72
17	A"	1162	1121	0.09
18	A"	870	840	215.46
19	A"	240	232	11.05
20	A"	129	124	8.47
21	A"	29	28	35.57

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	0.457	0.000
O2	-0.984	0.234	0.000
O3	1.717	0.885	0.000
C4	-1.104	-1.205	0.000
H5	2.130	1.321	0.791
H6	2.130	1.321	-0.791
H7	-2.175	-1.434	0.000
H8	-0.664	-1.692	-0.888
H9	-0.664	-1.692	0.888

	H1	O2	O3	C4	H5	H6	H7	H8	H9
H1		1.0085	1.7696	1.9956	2.4312	2.4312	2.8822	2.4183	2.4183
O2	1.0085		2.7779	1.4443	3.3916	3.3916	2.0501	2.1452	2.1452
O3	1.7696	2.7779		3.5113	0.9934	0.9934	4.5306	3.6193	3.6193
C4	1.9956	1.4443	3.5113		4.1797	4.1797	1.0947	1.1047	1.1047
H5	2.4312	3.3916	0.9934	4.1797		1.5826	5.1722	4.4390	4.1102
H6	2.4312	3.3916	0.9934	4.1797	1.5826		5.1722	4.1102	4.4390
H7	2.8822	2.0501	4.5306	1.0947	5.1722	5.1722		1.7718	1.7718
H8	2.4183	2.1452	3.6193	1.1047	4.4390	4.1102	1.7718		1.7760
H9	2.4183	2.1452	3.6193	1.1047	4.1102	4.4390	1.7718	1.7760

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	107.572	H1	O3	H5	120.657
H1	O3	H6	120.657	O2	H1	O3	178.767
O2	C4	H7	106.888	O2	C4	H8	113.959
O2	C4	H9	113.959	H5	O3	H6	105.613
H7	C4	H8	107.330	H7	C4	H9	107.330
H8	C4	H9	107.005

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

using model chemistry: B3LYP_cp_opt/3-21G

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	-0.650
4	C	0.000
5	H	0.325
6	H	0.325
7	H	0.000
8	H	0.000
9	H	0.000

	x	y	z	Total
	4.122	1.188	0.000	4.289
CHELPG
AIM
ESP

	x	y	z
x	0.190	-0.169	0.000
y	-0.169	0.562	0.000
z	0.000	0.000	1.028

<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/3-21G

States and conformations

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