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	hartrees
Energy at 0K	-190.370780
Energy at 298.15K	-190.377160
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	81.124958

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3538	3505
2	A	3450	3417
3	A	3386	3354
4	A	3119	3089
5	A	3096	3067
6	A	3019	2990
7	A	1781	1764
8	A	1605	1590
9	A	1563	1549
10	A	1492	1478
11	A	1393	1380
12	A	1164	1153
13	A	1073	1063
14	A	942	933
15	A	813	805
16	A	572	567
17	A	310	307
18	A	252	250
19	A	239	237
20	A	204	202
21	A	156	154

Atom	x (Å)	y (Å)	z (Å)
H1	-1.010	0.450	0.117
O2	-1.818	-0.086	-0.122
O3	0.799	0.794	0.147
H4	-2.189	-0.405	0.742
H5	0.850	1.212	-0.757
C6	1.140	-0.654	-0.028
H7	2.013	-0.789	-0.684
H8	1.385	-1.021	0.975
H9	0.263	-1.185	-0.417

	H1	O2	O3	H4	H5	C6	H7	H8	H9
H1		0.9984	1.8420	1.5843	2.1927	2.4216	3.3636	2.9391	2.1395
O2	0.9984		2.7742	0.9933	3.0346	3.0139	3.9350	3.5130	2.3718
O3	1.8420	2.7742		3.2740	0.9970	1.4982	2.1608	2.0798	2.1260
H4	1.5843	0.9933	3.2740		3.7549	3.4259	4.4533	3.6343	2.8216
H5	2.1927	3.0346	0.9970	3.7549		2.0241	2.3148	2.8762	2.4908
C6	2.4216	3.0139	1.4982	3.4259	2.0241		1.0998	1.0960	1.0962
H7	3.3636	3.9350	2.1608	4.4533	2.3148	1.0998		1.7888	1.8135
H8	2.9391	3.5130	2.0798	3.6343	2.8762	1.0960	1.7888		1.7951
H9	2.1395	2.3718	2.1260	2.8216	2.4908	1.0962	1.8135	1.7951

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.393	H1	O3	H5	96.584
H1	O3	C6	92.353	O2	H1	O3	154.013
O3	C6	H7	111.641	O3	C6	H8	105.544
O3	C6	H9	109.086	H5	O3	C6	106.701
H7	C6	H8	109.110	H7	C6	H9	111.352
H8	C6	H9	109.943

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

using model chemistry: CCSD(T)/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	0.396
2	O	-0.775
3	O	-0.656
4	H	0.345
5	H	0.382
6	C	-0.338
7	H	0.192
8	H	0.221
9	H	0.233

	x	y	z	Total
	1.945	-0.754	0.219	2.097
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: CCSD(T)/3-21G

States and conformations

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