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	hartrees
Energy at 0K	-191.867567
Energy at 298.15K	-191.873046
HF Energy	-191.157658
Counterpoise corrected energy	-191.866648
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	80.172679

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3909	3725	107.94
2	A	3850	3668	51.34
3	A	3671	3498	382.02
4	A	3197	3047	11.23
5	A	3150	3002	27.15
6	A	3069	2925	42.33
7	A	1651	1573	43.48
8	A	1534	1461	6.39
9	A	1524	1453	4.32
10	A	1493	1423	2.85
11	A	1370	1306	22.51
12	A	1187	1131	0.40
13	A	1085	1034	5.49
14	A	1050	1001	118.77
15	A	649	618	84.37
16	A	376	358	42.50
17	A	309	295	150.95
18	A	191	182	4.81
19	A	126	120	108.57
20	A	57	54	5.92
21	A	45	43	21.83

Atom	x (Å)	y (Å)	z (Å)
H1	1.135	0.238	-0.027
O2	1.988	-0.209	0.096
O3	-0.691	0.712	-0.096
H4	2.563	0.181	-0.568
H5	-0.988	1.283	0.619
C6	-1.399	-0.528	-0.004
H7	-2.470	-0.381	-0.137
H8	-1.022	-1.155	-0.806
H9	-1.210	-1.025	0.948

	H1	O2	O3	H4	H5	C6	H7	H8	H9
H1		0.9710	1.8875	1.5283	2.4535	2.6469	3.6593	2.6834	2.8360
O2	0.9710		2.8394	0.9605	3.3707	3.4034	4.4676	3.2821	3.4088
O3	1.8875	2.8394		3.3307	0.9621	1.4315	2.0889	2.0253	2.0923
H4	1.5283	0.9605	3.3307		3.9037	4.0642	5.0828	3.8340	4.2412
H5	2.4535	3.3707	0.9621	3.9037		1.9588	2.3527	2.8242	2.3418
C6	2.6469	3.4034	1.4315	4.0642	1.9588		1.0896	1.0852	1.0898
H7	3.6593	4.4676	2.0889	5.0828	2.3527	1.0896		1.7725	1.7831
H8	2.6834	3.2821	2.0253	3.8340	2.8242	1.0852	1.7725		1.7682
H9	2.8360	3.4088	2.0923	4.2412	2.3418	1.0898	1.7831	1.7682

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	104.599	H1	O3	H5	114.935
H1	O3	C6	104.953	O2	H1	O3	166.000
O3	C6	H7	111.178	O3	C6	H8	106.358
O3	C6	H9	111.448	H5	O3	C6	108.242
H7	C6	H8	109.176	H7	C6	H9	109.803
H8	C6	H9	108.772

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

using model chemistry: MP2/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	0.321
2	O	-0.522
3	O	-0.477
4	H	0.192
5	H	0.162
6	C	-0.691
7	H	0.333
8	H	0.344
9	H	0.337

	x	y	z	Total
	-2.354	0.940	-0.059	2.536
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: MP2/aug-cc-pVTZ

States and conformations

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