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	hartrees
Energy at 0K	-231.155999
Energy at 298.15K	-231.164104
Counterpoise corrected energy	-231.151992
CP Energy at 298.15K	-231.159750
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	134.169847

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3705	3643	53.37
2	A	3522	3464	222.14
3	A	3094	3043	5.73
4	A	3078	3028	23.13
5	A	2984	2934	23.46
6	A	2974	2925	100.07
7	A	2933	2884	68.21
8	A	2921	2872	52.65
9	A	1702	1674	68.33
10	A	1500	1475	0.76
11	A	1479	1454	15.22
12	A	1472	1448	11.71
13	A	1462	1438	2.79
14	A	1457	1433	2.81
15	A	1429	1405	2.86
16	A	1241	1220	1.52
17	A	1173	1154	37.32
18	A	1166	1147	58.28
19	A	1137	1118	0.10
20	A	1100	1082	37.74
21	A	931	915	44.97
22	A	667	656	207.53
23	A	411	404	2.81
24	A	294	289	68.94
25	A	263	259	36.15
26	A	231	227	4.49
27	A	197	194	80.52
28	A	174	171	1.08
29	A	111	109	10.44
30	A	51	50	1.89

Atom	x (Å)	y (Å)	z (Å)
H1	1.417	-0.552	0.130
O2	2.374	-0.318	0.142
O3	-0.417	-0.160	-0.230
C4	-0.423	1.241	0.028
C5	-1.662	-0.770	0.075
H6	2.630	-0.440	-0.792
H7	-0.724	1.460	1.074
H8	0.612	1.581	-0.126
H9	-1.113	1.774	-0.658
H10	-1.560	-1.843	-0.146
H11	-1.931	-0.641	1.144
H12	-2.481	-0.349	-0.545

	H1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11	H12
H1		0.9855	1.9099	2.5717	3.0875	1.5280	3.0860	2.2949	3.5260	3.2570	3.4991	3.9615
O2	0.9855		2.8204	3.2044	4.0622	0.9766	3.6916	2.6049	4.1442	4.2297	4.4319	4.9038
O3	1.9099	2.8204		1.4248	1.4195	3.1109	2.1018	2.0249	2.0992	2.0367	2.1003	2.0964
C4	2.5717	3.2044	1.4248		2.3624	3.5804	1.1098	1.1000	1.1093	3.2922	2.6573	2.6630
C5	3.0875	4.0622	1.4195	2.3624		4.3910	2.6168	3.2767	2.7032	1.1010	1.1102	1.1099
H6	1.5280	0.9766	3.1109	3.5804	4.3910		4.2826	2.9328	4.3503	4.4658	4.9587	5.1175
H7	3.0860	3.6916	2.1018	1.1098	2.6168	4.2826		1.8000	1.8027	3.6190	2.4235	2.9963
H8	2.2949	2.6049	2.0249	1.1000	3.2767	2.9328	1.8000		1.8148	4.0552	3.6078	3.6693
H9	3.5260	4.1442	2.0992	1.1093	2.7032	4.3503	1.8027	1.8148		3.6806	3.1223	2.5277
H10	3.2570	4.2297	2.0367	3.2922	1.1010	4.4658	3.6190	4.0552	3.6806		1.8020	1.8005
H11	3.4991	4.4319	2.1003	2.6573	1.1102	4.9587	2.4235	3.6078	3.1223	1.8020		1.8007
H12	3.9615	4.9038	2.0964	2.6630	1.1099	5.1175	2.9963	3.6693	2.5277	1.8005	1.8007

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H6	102.287	H1	O3	C4	99.898
H1	O3	C5	135.539	O2	H1	O3	152.381
O3	C4	H7	111.437	O3	C4	H8	105.928
O3	C4	H9	111.256	O3	C5	H10	107.136
O3	C5	H11	111.664	O3	C5	H12	111.372
C4	O3	C5	112.316	H7	C4	H8	109.086
H7	C4	H9	108.651	H8	C4	H9	110.453
H10	C5	H11	109.163	H10	C5	H12	109.052
H11	C5	H12	108.404

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

using model chemistry: PBEPBEultrafine/6-31G*

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	0.399
2	O	-0.796
3	O	-0.417
4	C	-0.267
5	C	-0.254
6	H	0.369
7	H	0.150
8	H	0.189
9	H	0.149
10	H	0.176
11	H	0.152
12	H	0.150

	x	y	z	Total
	-2.689	0.107	-1.097	2.906
CHELPG
AIM
ESP

	x	y	z
x	5.734	0.171	-0.141
y	0.171	5.016	0.015
z	-0.141	0.015	4.526

<r²>	134.469
(<r²>)^1/2	11.596

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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