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	hartrees
Energy at 0K	-155.046032
Energy at 298.15K	-155.052658
HF Energy	-155.046032
Nuclear repulsion energy	83.527172

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	3125	3032	21.46	104.07	0.29	0.45
2	A₁	2976	2888	66.18	329.53	0.02	0.04
3	A₁	1483	1439	3.91	4.43	0.73	0.85
4	A₁	1459	1416	0.06	3.92	0.73	0.85
5	A₁	1252	1215	6.44	0.39	0.72	0.83
6	A₁	935	908	35.66	8.36	0.32	0.49
7	A₁	414	401	2.43	1.38	0.14	0.24
8	A₂	3022	2932	0.00	21.95	0.75	0.86
9	A₂	1451	1408	0.00	12.62	0.75	0.86
10	A₂	1145	1111	0.00	1.74	0.75	0.86
11	A₂	197	191	0.00	0.25	0.75	0.86
12	B₁	3017	2927	130.38	110.60	0.75	0.86
13	B₁	1463	1420	14.15	0.07	0.75	0.86
14	B₁	1175	1140	6.78	0.00	0.75	0.86
15	B₁	240	233	5.48	0.00	0.75	0.86
16	B₂	3123	3031	29.38	68.88	0.75	0.86
17	B₂	2964	2877	61.59	2.54	0.75	0.86
18	B₂	1466	1422	11.93	1.59	0.75	0.86
19	B₂	1430	1387	1.69	1.66	0.75	0.86
20	B₂	1185	1150	102.40	0.59	0.75	0.86
21	B₂	1107	1075	39.34	1.66	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.590
C2	0.000	1.177	-0.196
C3	0.000	-1.177	-0.196
H4	0.000	2.029	0.494
H5	0.000	-2.029	0.494
H6	0.897	1.231	-0.839
H7	-0.897	1.231	-0.839
H8	-0.897	-1.231	-0.839
H9	0.897	-1.231	-0.839

	O1	C2	C3	H4	H5	H6	H7	H8	H9
O1		1.4154	1.4154	2.0316	2.0316	2.0891	2.0891	2.0891	2.0891
C2	1.4154		2.3541	1.0963	3.2797	1.1054	1.1054	2.6494	2.6494
C3	1.4154	2.3541		3.2797	1.0963	2.6494	2.6494	1.1054	1.1054
H4	2.0316	1.0963	3.2797		4.0587	1.7940	1.7940	3.6350	3.6350
H5	2.0316	3.2797	1.0963	4.0587		3.6350	3.6350	1.7940	1.7940
H6	2.0891	1.1054	2.6494	1.7940	3.6350		1.7947	3.0472	2.4626
H7	2.0891	1.1054	2.6494	1.7940	3.6350	1.7947		2.4626	3.0472
H8	2.0891	2.6494	1.1054	3.6350	1.7940	3.0472	2.4626		1.7947
H9	2.0891	2.6494	1.1054	3.6350	1.7940	2.4626	3.0472	1.7947

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	H4	107.285	O1	C2	H6	111.343
O1	C2	H7	111.343	O1	C3	H5	107.285
O1	C3	H8	111.343	O1	C3	H9	111.343
C2	O1	C3	112.526	H4	C2	H6	109.138
H4	C2	H7	109.138	H5	C3	H8	109.138
H5	C3	H9	109.138	H6	C2	H7	108.548
H8	C3	H9	108.548

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

using model chemistry: B3LYPultrafine/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	-0.495
2	C	1.119
3	C	1.119
4	H	-0.436
5	H	-0.436
6	H	-0.218
7	H	-0.218
8	H	-0.218
9	H	-0.218

<r²>	53.177
(<r²>)^1/2	7.292

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

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