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	hartrees
Energy at 0K	-191.155837
Energy at 298.15K	-191.161053
Nuclear repulsion energy	40.811205

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4226	3846	138.66
2	A	4195	3818	72.04
3	A	4092	3724	225.70
4	A	3259	2966	31.09
5	A	3205	2916	58.60
6	A	3154	2870	62.03
7	A	1766	1607	74.02
8	A	1631	1484	5.14
9	A	1622	1476	3.47
10	A	1611	1466	6.21
11	A	1482	1348	41.05
12	A	1282	1167	2.34
13	A	1162	1058	153.76
14	A	1159	1055	6.67
15	A	548	498	109.32
16	A	336	306	111.88
17	A	272	248	105.24
18	A	140	127	2.93
19	A	105	95	123.47
20	A	48	44	18.87
21	A	37	34	7.40

Atom	x (Å)	y (Å)	z (Å)
H1	1.340	0.099	0.030
O2	2.239	-0.182	0.104
O3	-0.678	0.586	-0.071
H4	2.653	0.043	-0.708
H5	-0.976	1.353	0.382
C6	-1.641	-0.431	0.001
H7	-2.566	-0.136	-0.481
H8	-1.240	-1.290	-0.516
H9	-1.848	-0.711	1.027

	H1	O2	O3	H4	H5	C6	H7	H8	H9
H1		0.9446	2.0782	1.5073	2.6563	3.0279	3.9460	2.9805	3.4376
O2	0.9446		3.0210	0.9392	3.5724	3.8889	4.8401	3.7030	4.2233
O3	2.0782	3.0210		3.4343	0.9389	1.4025	2.0622	2.0077	2.0639
H4	1.5073	0.9392	3.4343		4.0084	4.3778	5.2265	4.1193	4.8829
H5	2.6563	3.5724	0.9389	4.0084		1.9416	2.3428	2.8029	2.3321
C6	3.0279	3.8889	1.4025	4.3778	1.9416		1.0841	1.0791	1.0839
H7	3.9460	4.8401	2.0622	5.2265	2.3428	1.0841		1.7578	1.7671
H8	2.9805	3.7030	2.0077	4.1193	2.8029	1.0791	1.7578		1.7565
H9	3.4376	4.2233	2.0639	4.8829	2.3321	1.0839	1.7671	1.7565

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	106.284	H1	O3	H5	118.387
H1	O3	C6	119.632	O2	H1	O3	175.819
O3	C6	H7	111.414	O3	C6	H8	107.285
O3	C6	H9	111.564	H5	O3	C6	110.474
H7	C6	H8	108.702	H7	C6	H9	109.188
H8	C6	H9	108.592

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

using model chemistry: HF_cp_opt/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	0.000
2	O	0.000
3	O	-0.582
4	H	0.000
5	H	0.125
6	C	0.427
7	H	0.009
8	H	0.012
9	H	0.009

	x	y	z	Total
	-2.901	1.025	-0.697	3.154
CHELPG
AIM
ESP

	x	y	z
x	2.740	0.174	-0.007
y	0.174	2.929	0.051
z	-0.007	0.051	2.610

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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