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	hartrees
Energy at 0K	-154.860446
Energy at 298.15K	-154.867097
HF Energy	-154.860446
Nuclear repulsion energy	83.985757

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3152	3031	20.75	98.38	0.31	0.48
2	A₁	2996	2881	61.57	331.59	0.02	0.03
3	A₁	1483	1426	4.98	4.46	0.73	0.84
4	A₁	1459	1403	0.10	3.65	0.73	0.85
5	A₁	1258	1209	6.92	0.38	0.68	0.81
6	A₁	972	934	35.33	7.59	0.32	0.48
7	A₁	415	399	2.39	1.16	0.12	0.22
8	A₂	3053	2935	0.00	20.08	0.75	0.86
9	A₂	1450	1394	0.00	12.13	0.75	0.86
10	A₂	1148	1103	0.00	1.51	0.75	0.86
11	A₂	200	192	0.00	0.24	0.75	0.86
12	B₁	3046	2929	122.11	104.76	0.75	0.86
13	B₁	1462	1406	16.40	0.08	0.75	0.86
14	B₁	1179	1134	6.15	0.00	0.75	0.86
15	B₁	245	235	5.26	0.01	0.75	0.86
16	B₂	3151	3030	26.72	65.95	0.75	0.86
17	B₂	2985	2870	62.07	1.63	0.75	0.86
18	B₂	1465	1408	13.54	1.41	0.75	0.86
19	B₂	1428	1373	0.76	1.61	0.75	0.86
20	B₂	1219	1172	125.17	0.92	0.75	0.86
21	B₂	1121	1078	15.76	1.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.590
C2	0.000	1.165	-0.195
C3	0.000	-1.165	-0.195
H4	0.000	2.023	0.488
H5	0.000	-2.023	0.488
H6	0.897	1.218	-0.839
H7	-0.897	1.218	-0.839
H8	-0.897	-1.218	-0.839
H9	0.897	-1.218	-0.839

	O1	C2	C3	H4	H5	H6	H7	H8	H9
O1		1.4051	1.4051	2.0251	2.0251	2.0810	2.0810	2.0810	2.0810
C2	1.4051		2.3305	1.0962	3.2602	1.1053	1.1053	2.6266	2.6266
C3	1.4051	2.3305		3.2602	1.0962	2.6266	2.6266	1.1053	1.1053
H4	2.0251	1.0962	3.2602		4.0451	1.7924	1.7924	3.6149	3.6149
H5	2.0251	3.2602	1.0962	4.0451		3.6149	3.6149	1.7924	1.7924
H6	2.0810	1.1053	2.6266	1.7924	3.6149		1.7931	3.0249	2.4361
H7	2.0810	1.1053	2.6266	1.7924	3.6149	1.7931		2.4361	3.0249
H8	2.0810	2.6266	1.1053	3.6149	1.7924	3.0249	2.4361		1.7931
H9	2.0810	2.6266	1.1053	3.6149	1.7924	2.4361	3.0249	1.7931

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	H4	107.479	O1	C2	H6	111.426
O1	C2	H7	111.426	O1	C3	H5	107.479
O1	C3	H8	111.426	O1	C3	H9	111.426
C2	O1	C3	112.054	H4	C2	H6	109.017
H4	C2	H7	109.017	H5	C3	H8	109.017
H5	C3	H9	109.017	H6	C2	H7	108.424
H8	C3	H9	108.424

All results from a given calculation for CH₃OCH₃ (Dimethyl ether)

using model chemistry: PBE1PBE/aug-cc-pVDZ

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
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Number	Element	Mulliken
1	O	-0.558
2	C	0.766
3	C	0.766
4	H	-0.302
5	H	-0.302
6	H	-0.093
7	H	-0.093
8	H	-0.093
9	H	-0.093

<r²>	52.518
(<r²>)^1/2	7.247

All results from a given calculation for CH3OCH3 (Dimethyl ether)

using model chemistry: PBE1PBE/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃OCH₃ (Dimethyl ether)