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	hartrees
Energy at 0K	-191.853798
Energy at 298.15K	-191.859256
HF Energy	-191.153837
Counterpoise corrected energy	-191.852521
CP Energy at 298.15K	-191.857866
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	80.173415

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3957	3759	105.52
2	A	3899	3704	53.76
3	A	3729	3543	387.27
4	A	3201	3041	11.37
5	A	3152	2994	27.65
6	A	3070	2917	43.18
7	A	1661	1578	43.17
8	A	1533	1457	6.31
9	A	1524	1447	4.37
10	A	1497	1422	3.12
11	A	1372	1303	23.31
12	A	1193	1134	0.41
13	A	1089	1035	1.64
14	A	1062	1009	126.08
15	A	662	629	89.33
16	A	380	361	46.11
17	A	312	296	153.17
18	A	192	182	4.83
19	A	120	114	113.61
20	A	51	48	7.93
21	A	42	40	23.20

Atom	x (Å)	y (Å)	z (Å)
H1	1.143	0.222	-0.020
O2	2.002	-0.208	0.097
O3	-0.686	0.704	-0.096
H4	2.556	0.172	-0.585
H5	-0.978	1.285	0.609
C6	-1.414	-0.519	-0.003
H7	-2.480	-0.356	-0.151
H8	-1.040	-1.160	-0.795
H9	-1.247	-1.012	0.953

	H1	O2	O3	H4	H5	C6	H7	H8	H9
H1		0.9678	1.8923	1.5234	2.4543	2.6617	3.6711	2.6969	2.8604
O2	0.9678		2.8446	0.9576	3.3723	3.4314	4.4916	3.3098	3.4552
O3	1.8923	2.8446		3.3216	0.9592	1.4262	2.0848	2.0215	2.0881
H4	1.5234	0.9576	3.3216		3.8933	4.0717	5.0828	3.8408	4.2706
H5	2.4543	3.3723	0.9592	3.8933		1.9545	2.3510	2.8198	2.3385
C6	2.6617	3.4314	1.4262	4.0717	1.9545		1.0891	1.0844	1.0892
H7	3.6711	4.4916	2.0848	5.0828	2.3510	1.0891		1.7704	1.7810
H8	2.6969	3.3098	2.0215	3.8408	2.8198	1.0844	1.7704		1.7664
H9	2.8604	3.4552	2.0881	4.2706	2.3385	1.0892	1.7810	1.7664

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	104.599	H1	O3	H5	114.804
H1	O3	C6	105.803	O2	H1	O3	167.361
O3	C6	H7	111.252	O3	C6	H8	106.463
O3	C6	H9	111.525	H5	O3	C6	108.456
H7	C6	H8	109.085	H7	C6	H9	109.696
H8	C6	H9	108.714

All results from a given calculation for H₂OCH₃OH (water methanol dimer)

using model chemistry: MP2/6-311+G(3df,2pd)

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	0.312
2	O	-0.436
3	O	-0.633
4	H	0.136
5	H	0.140
6	C	0.412
7	H	0.017
8	H	0.026
9	H	0.027

	x	y	z	Total
	-2.419	0.950	-0.106	2.601
CHELPG
AIM
ESP

	x	y	z
x	4.734	0.140	-0.071
y	0.140	4.260	0.071
z	-0.071	0.071	3.913

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for H2OCH3OH (water methanol dimer)

using model chemistry: MP2/6-311+G(3df,2pd)

States and conformations

All results from a given calculation for H₂OCH₃OH (water methanol dimer)