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	hartrees
Energy at 0K	-228.837715
Energy at 298.15K
Nuclear repulsion energy	128.833276

Atom	x (Å)	y (Å)	z (Å)
O1	-0.478	0.618	0.000
O2	0.478	-0.618	0.000
C3	0.478	1.740	0.000
C4	-0.478	-1.740	0.000
H5	-0.166	2.635	0.000
H6	1.114	1.734	0.902
H7	1.114	1.734	-0.902
H8	0.166	-2.635	0.000
H9	-1.114	-1.734	0.902
H10	-1.114	-1.734	-0.902

	O1	O2	C3	C4	H5	H6	H7	H8	H9	H10
O1		1.5632	1.4738	2.3587	2.0404	2.1432	2.1432	3.3165	2.5989	2.5989
O2	1.5632		2.3587	1.4738	3.3165	2.5989	2.5989	2.0404	2.1432	2.1432
C3	1.4738	2.3587		3.6094	1.1024	1.1037	1.1037	4.3863	3.9270	3.9270
C4	2.3587	1.4738	3.6094		4.3863	3.9270	3.9270	1.1024	1.1037	1.1037
H5	2.0404	3.3165	1.1024	4.3863		1.8064	1.8064	5.2803	4.5611	4.5611
H6	2.1432	2.5989	1.1037	3.9270	1.8064		1.8040	4.5611	4.1227	4.5001
H7	2.1432	2.5989	1.1037	3.9270	1.8064	1.8040		4.5611	4.5001	4.1227
H8	3.3165	2.0404	4.3863	1.1024	5.2803	4.5611	4.5611		1.8064	1.8064
H9	2.5989	2.1432	3.9270	1.1037	4.5611	4.1227	4.5001	1.8064		1.8040
H10	2.5989	2.1432	3.9270	1.1037	4.5611	4.5001	4.1227	1.8064	1.8040

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	101.872	O1	C3	H5	103.817
O1	C3	H6	111.698	O1	C3	H7	111.698
O2	O1	C3	101.872	O2	C4	H8	103.817
O2	C4	H9	111.698	O2	C4	H10	111.698
H5	C3	H6	109.937	H5	C3	H7	109.937
H6	C3	H7	109.618	H8	C4	H9	109.937
H8	C4	H10	109.937	H9	C4	H10	109.618

Number	Element	Mulliken
1	O	-0.262
2	O	-0.262
3	C	-0.294
4	C	-0.294
5	H	0.193
6	H	0.182
7	H	0.182
8	H	0.193
9	H	0.182
10	H	0.182

All results from a given calculation for CH₃OOCH₃ (dimethylperoxide)

using model chemistry: BLYP/3-21G

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
x	3.905	-0.274	0.000
y	-0.274	6.739	0.000
z	0.000	0.000	3.571

<r²>	97.253
(<r²>)^1/2	9.862

All results from a given calculation for CH3OOCH3 (dimethylperoxide)

using model chemistry: BLYP/3-21G

States and conformations

All results from a given calculation for CH₃OOCH₃ (dimethylperoxide)