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	hartrees
Energy at 0K	-154.788208
Energy at 298.15K	-154.794847
HF Energy	-154.788208
Nuclear repulsion energy	82.820793

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	3193	3052	23.90	89.59	0.36	0.53
2	A₁	3022	2889	50.63	229.26	0.03	0.06
3	A₁	1559	1490	2.38	27.84	0.74	0.85
4	A₁	1516	1450	0.27	13.25	0.72	0.84
5	A₁	1264	1208	0.05	5.21	0.63	0.78
6	A₁	916	875	26.03	12.22	0.38	0.55
7	A₁	401	384	4.04	0.48	0.06	0.12
8	A₂	3083	2947	0.00	16.54	0.75	0.86
9	A₂	1525	1458	0.00	47.33	0.75	0.86
10	A₂	1161	1110	0.00	12.20	0.75	0.86
11	A₂	219	209	0.00	0.25	0.75	0.86
12	B₁	3080	2944	143.57	99.82	0.75	0.86
13	B₁	1534	1466	20.43	0.71	0.75	0.86
14	B₁	1191	1139	3.27	4.49	0.75	0.86
15	B₁	237	227	9.48	0.01	0.75	0.86
16	B₂	3190	3050	21.66	77.78	0.75	0.86
17	B₂	3012	2879	50.91	1.67	0.75	0.86
18	B₂	1540	1472	17.25	5.58	0.75	0.86
19	B₂	1488	1423	1.33	10.05	0.75	0.86
20	B₂	1190	1137	67.75	0.32	0.75	0.86
21	B₂	1111	1062	39.59	6.56	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.594
C2	0.000	1.196	-0.200
C3	0.000	-1.196	-0.200
H4	0.000	2.032	0.500
H5	0.000	-2.032	0.500
H6	0.893	1.258	-0.839
H7	-0.893	1.258	-0.839
H8	-0.893	-1.258	-0.839
H9	0.893	-1.258	-0.839

	O1	C2	C3	H4	H5	H6	H7	H8	H9
O1		1.4355	1.4355	2.0345	2.0345	2.1050	2.1050	2.1050	2.1050
C2	1.4355		2.3928	1.0902	3.3037	1.1000	1.1000	2.6885	2.6885
C3	1.4355	2.3928		3.3037	1.0902	2.6885	2.6885	1.1000	1.1000
H4	2.0345	1.0902	3.3037		4.0646	1.7864	1.7864	3.6625	3.6625
H5	2.0345	3.3037	1.0902	4.0646		3.6625	3.6625	1.7864	1.7864
H6	2.1050	1.1000	2.6885	1.7864	3.6625		1.7864	3.0849	2.5151
H7	2.1050	1.1000	2.6885	1.7864	3.6625	1.7864		2.5151	3.0849
H8	2.1050	2.6885	1.1000	3.6625	1.7864	3.0849	2.5151		1.7864
H9	2.1050	2.6885	1.1000	3.6625	1.7864	2.5151	3.0849	1.7864

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	H4	106.513	O1	C2	H6	111.556
O1	C2	H7	111.556	O1	C3	H5	106.513
O1	C3	H8	111.556	O1	C3	H9	111.556
C2	O1	C3	112.905	H4	C2	H6	109.294
H4	C2	H7	109.294	H5	C3	H8	109.294
H5	C3	H9	109.294	H6	C2	H7	108.580
H8	C3	H9	108.580

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

using model chemistry: PBE1PBE/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
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Number	Element	Mulliken
1	O	-0.527
2	C	-0.230
3	C	-0.230
4	H	0.189
5	H	0.189
6	H	0.152
7	H	0.152
8	H	0.152
9	H	0.152

<r²>	53.602
(<r²>)^1/2	7.321

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

using model chemistry: PBE1PBE/6-31G

States and conformations

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