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	hartrees
Energy at 0K	-231.150642
Energy at 298.15K	-231.142072
Nuclear repulsion energy

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

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

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

using model chemistry: PBEPBEultrafine_cp/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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

	x	y	z	Total
	-2.689	0.107	-1.097	2.906
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>	134.469
(<r²>)^1/2	11.596

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

using model chemistry: PBEPBEultrafine_cp/6-31G*

States and conformations

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