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	hartrees
Energy at 0K	-231.567064
Energy at 298.15K	-231.574884
Counterpoise corrected energy	-231.566913
CP Energy at 298.15K	-231.574740
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	133.365144

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3868	3742	86.51
2	A	3639	3521	468.37
3	A	3122	3020	15.30
4	A	3120	3018	17.88
5	A	3036	2938	0.15
6	A	3032	2933	96.62
7	A	2991	2894	67.85
8	A	2983	2886	46.25
9	A	1648	1594	45.12
10	A	1513	1463	3.37
11	A	1497	1448	12.09
12	A	1494	1445	14.57
13	A	1489	1440	0.68
14	A	1484	1436	0.14
15	A	1461	1414	1.11
16	A	1271	1230	6.98
17	A	1193	1154	6.23
18	A	1186	1148	76.38
19	A	1162	1125	0.07
20	A	1109	1073	67.46
21	A	926	896	54.10
22	A	632	611	53.30
23	A	414	401	7.22
24	A	336	325	78.86
25	A	240	232	11.94
26	A	197	191	0.02
27	A	149	144	2.42
28	A	126	122	100.90
29	A	42	41	5.28
30	A	39	38	6.97

Atom	x (Å)	y (Å)	z (Å)
H1	1.490	-0.001	-0.049
O2	2.441	-0.001	0.152
O3	-0.396	-0.000	-0.282
C4	-1.093	1.183	0.070
C5	-1.095	-1.182	0.070
H6	2.883	0.000	-0.700
H7	-1.270	1.230	1.150
H8	-0.473	2.025	-0.227
H9	-2.055	1.240	-0.451
H10	-0.476	-2.025	-0.228
H11	-1.271	-1.229	1.150
H12	-2.057	-1.237	-0.450

	H1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11	H12
H1		0.9716	1.9011	2.8446	2.8451	1.5375	3.2520	2.8269	3.7775	2.8281	3.2520	3.7780
O2	0.9716		2.8703	3.7279	3.7290	0.9607	4.0351	3.5689	4.7024	3.5713	4.0356	4.7035
O3	1.9011	2.8703		1.4178	1.4178	3.3062	2.0806	2.0276	2.0775	2.0276	2.0806	2.0775
C4	2.8446	3.7279	1.4178		2.3655	4.2197	1.0951	1.0874	1.0950	3.2809	2.6492	2.6565
C5	2.8451	3.7290	1.4178	2.3655		4.2213	2.6488	3.2809	2.6569	1.0874	1.0951	1.0950
H6	1.5375	0.9607	3.3062	4.2197	4.2213		4.7105	3.9482	5.0974	3.9514	4.7114	5.0991
H7	3.2520	4.0351	2.0806	1.0951	2.6488	4.7105		1.7789	1.7825	3.6231	2.4595	3.0438
H8	2.8269	3.5689	2.0276	1.0874	3.2809	3.9482	1.7789		1.7804	4.0507	3.6231	3.6335
H9	3.7775	4.7024	2.0775	1.0950	2.6569	5.0974	1.7825	1.7804		3.6335	3.0451	2.4767
H10	2.8281	3.5713	2.0276	3.2809	1.0874	3.9514	3.6231	4.0507	3.6335		1.7789	1.7804
H11	3.2520	4.0356	2.0806	2.6492	1.0951	4.7114	2.4595	3.6231	3.0451	1.7789		1.7824
H12	3.7780	4.7035	2.0775	2.6565	1.0950	5.0991	3.0438	3.6335	2.4767	1.7804	1.7824

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H6	105.442	H1	O3	C4	117.237
H1	O3	C5	117.268	O2	H1	O3	175.062
O3	C4	H7	111.132	O3	C4	H8	107.330
O3	C4	H9	110.880	O3	C5	H10	107.330
O3	C5	H11	111.130	O3	C5	H12	110.879
C4	O3	C5	113.068	H7	C4	H8	109.185
H7	C4	H9	108.945	H8	C4	H9	109.329
H10	C5	H11	109.186	H10	C5	H12	109.331
H11	C5	H12	108.945

All results from a given calculation for H₂OCH₃OCH₃ (water dimethylether dimer)

using model chemistry: B3LYP/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	0.336
2	O	-0.422
3	O	-0.446
4	C	-0.572
5	C	-0.572
6	H	0.138
7	H	0.256
8	H	0.267
9	H	0.246
10	H	0.267
11	H	0.256
12	H	0.246

	x	y	z	Total
	-2.763	0.002	-1.022	2.946
CHELPG
AIM
ESP

	x	y	z
x	6.861	0.001	-0.103
y	0.001	6.951	0.000
z	-0.103	0.000	5.869

<r²>	138.828
(<r²>)^1/2	11.783

All results from a given calculation for H2OCH3OCH3 (water dimethylether dimer)

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for H₂OCH₃OCH₃ (water dimethylether dimer)