CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2H	¹A_g
1	2	yes	C2	¹A

Conformer 1 (C2H)

Jump to S1C2

Energy calculated at B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-230.085068
Energy at 298.15K
Nuclear repulsion energy	134.075086

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B3PW91/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3146	3036	0.00
2	A_g	3014	2908	0.00
3	A_g	1493	1441	0.00
4	A_g	1426	1376	0.00
5	A_g	1265	1221	0.00
6	A_g	1088	1050	0.00
7	A_g	856	826	0.00
8	A_g	487	470	0.00
9	A_u	3087	2979	95.64
10	A_u	1424	1375	13.04
11	A_u	1157	1116	1.53
12	A_u	210	203	3.17
13	A_u	14i	14i	9.64
14	B_g	3087	2978	0.00
15	B_g	1423	1374	0.00
16	B_g	1165	1124	0.00
17	B_g	268	258	0.00
18	B_u	3146	3036	24.43
19	B_u	3009	2904	104.81
20	B_u	1485	1433	30.74
21	B_u	1415	1366	7.32
22	B_u	1160	1120	21.66
23	B_u	1084	1046	100.40
24	B_u	303	292	10.61

Unscaled Zero Point Vibrational Energy (zpe) 18091.0 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 17457.8 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B3PW91/cc-pVDZ

A	B	C
1.05701	0.15390	0.14175

See section I.F.4 to change rotational constant units

Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.436	0.581	0.000
O2	0.436	-0.581	0.000
C3	0.436	1.682	0.000
C4	-0.436	-1.682	0.000
H5	-0.225	2.562	0.000
H6	1.073	1.698	0.902
H7	1.073	1.698	-0.902
H8	0.225	-2.562	0.000
H9	-1.073	-1.698	0.902
H10	-1.073	-1.698	-0.902

Atom - Atom Distances (Å)

	O1	O2	C3	C4	H5	H6	H7	H8	H9	H10
O1		1.4523	1.4043	2.2629	1.9920	2.0829	2.0829	3.2112	2.5325	2.5325
O2	1.4523		2.2629	1.4043	3.2112	2.5325	2.5325	1.9920	2.0829	2.0829
C3	1.4043	2.2629		3.4752	1.1000	1.1045	1.1045	4.2489	3.8100	3.8100
C4	2.2629	1.4043	3.4752		4.2489	3.8100	3.8100	1.1000	1.1045	1.1045
H5	1.9920	3.2112	1.1000	4.2489		1.8010	1.8010	5.1430	4.4361	4.4361
H6	2.0829	2.5325	1.1045	3.8100	1.8010		1.8037	4.4361	4.0177	4.4040
H7	2.0829	2.5325	1.1045	3.8100	1.8010	1.8037		4.4361	4.4040	4.0177
H8	3.2112	1.9920	4.2489	1.1000	5.1430	4.4361	4.4361		1.8010	1.8010
H9	2.5325	2.0829	3.8100	1.1045	4.4361	4.0177	4.4040	1.8010		1.8037
H10	2.5325	2.0829	3.8100	1.1045	4.4361	4.4040	4.0177	1.8010	1.8037

picture of dimethylperoxide state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	104.769	O1	C3	H5	104.735
O1	C3	H6	111.688	O1	C3	H7	111.688
O2	O1	C3	104.769	O2	C4	H8	104.735
O2	C4	H9	111.688	O2	C4	H10	111.688
H5	C3	H6	109.568	H5	C3	H7	109.568
H6	C3	H7	109.479	H8	C4	H9	109.568
H8	C4	H10	109.568	H9	C4	H10	109.479

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.225
2	O	-0.225
3	C	0.091
4	C	0.091
5	H	0.055
6	H	0.039
7	H	0.039
8	H	0.055
9	H	0.039
10	H	0.039

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.288	1.575	0.000
y	1.575	-18.694	0.000
z	0.000	0.000	-24.986

Traceless
	x	y	z
x	-3.448	1.575	0.000
y	1.575	6.443	0.000
z	0.000	0.000	-2.995

Polar
3z²-r²	-5.990
x²-y²	-6.594
xy	1.575
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	4.328	0.312	0.000
y	0.312	6.739	0.000
z	0.000	0.000	4.022

<r²> (average value of r²) Å²

<r²>	91.646
(<r²>)^1/2	9.573

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-230.085258
Energy at 298.15K	-230.092366
Nuclear repulsion energy	134.603077

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B3PW91/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3138	3028	1.30
2	A	3091	2983	68.87
3	A	3013	2907	18.29
4	A	1487	1435	0.04
5	A	1430	1380	8.81
6	A	1430	1380	0.28
7	A	1239	1196	1.32
8	A	1160	1119	1.01
9	A	1069	1031	6.91
10	A	851	821	2.53
11	A	460	444	3.26
12	A	233	225	1.77
13	A	49	47	7.66
14	B	3138	3029	26.66
15	B	3089	2981	22.14
16	B	3009	2903	72.09
17	B	1480	1428	26.52
18	B	1430	1380	3.01
19	B	1416	1367	8.10
20	B	1180	1139	9.10
21	B	1156	1115	6.33
22	B	1061	1024	70.51
23	B	412	397	7.57
24	B	239	231	3.75

Unscaled Zero Point Vibrational Energy (zpe) 18129.4 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 17494.8 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B3PW91/cc-pVDZ

A	B	C
0.81330	0.15908	0.15619

See section I.F.4 to change rotational constant units

Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.397	0.604	-0.355
O2	-0.397	-0.604	-0.355
C3	-0.397	1.588	0.264
C4	0.397	-1.588	0.264
H5	0.211	2.505	0.222
H6	-1.342	1.751	-0.282
H7	-0.618	1.340	1.318
H8	-0.211	-2.505	0.222
H9	1.342	-1.751	-0.282
H10	0.618	-1.340	1.318

Atom - Atom Distances (Å)

	O1	O2	C3	C4	H5	H6	H7	H8	H9	H10
O1		1.4455	1.4080	2.2776	1.9952	2.0847	2.0914	3.2196	2.5388	2.5750
O2	1.4455		2.2776	1.4080	3.2196	2.5388	2.5750	1.9952	2.0847	2.0914
C3	1.4080	2.2776		3.2733	1.1008	1.1038	1.1049	4.0969	3.8042	3.2734
C4	2.2776	1.4080	3.2733		4.0969	3.8042	3.2734	1.1008	1.1038	1.1049
H5	1.9952	3.2196	1.1008	4.0969		1.7979	1.8012	5.0270	4.4325	4.0191
H6	2.0847	2.5388	1.1038	3.8042	1.7979		1.8038	4.4325	4.4127	3.9952
H7	2.0914	2.5750	1.1049	3.2734	1.8012	1.8038		4.0191	3.9952	2.9522
H8	3.2196	1.9952	4.0969	1.1008	5.0270	4.4325	4.0191		1.7979	1.8012
H9	2.5388	2.0847	3.8042	1.1038	4.4325	4.4127	3.9952	1.7979		1.8038
H10	2.5750	2.0914	3.2734	1.1049	4.0191	3.9952	2.9522	1.8012	1.8038

picture of dimethylperoxide state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	105.908	O1	C3	H5	104.699
O1	C3	H6	111.618	O1	C3	H7	112.107
O2	O1	C3	105.908	O2	C4	H8	104.699
O2	C4	H9	111.618	O2	C4	H10	112.107
H5	C3	H6	109.276	H5	C3	H7	109.497
H6	C3	H7	109.508	H8	C4	H9	109.276
H8	C4	H10	109.497	H9	C4	H10	109.508

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.217
2	O	-0.217
3	C	0.083
4	C	0.083
5	H	0.054
6	H	0.045
7	H	0.035
8	H	0.054
9	H	0.045
10	H	0.035

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	1.321	1.321
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.185	-1.519	0.000
y	-1.519	-19.441	0.000
z	0.000	0.000	-25.326

Traceless
	x	y	z
x	-2.801	-1.519	0.000
y	-1.519	5.815	0.000
z	0.000	0.000	-3.014

Polar
3z²-r²	-6.028
x²-y²	-5.744
xy	-1.519
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	4.240	-0.229	0.000
y	-0.229	6.583	0.000
z	0.000	0.000	4.034

<r²> (average value of r²) Å²

<r²>	88.386
(<r²>)^1/2	9.401

All results from a given calculation for CH₃OOCH₃ (dimethylperoxide)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. 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

All results from a given calculation for CH3OOCH3 (dimethylperoxide)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for CH₃OOCH₃ (dimethylperoxide)