CCCBDB calculation results Page

Home
- All data for one species
- Geometry
  - Experimental
  - Calculated
  - Comparisons
  - 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
Calculated
- Energy
  - Optimized
  - Reaction
    - Reaction Energy 0K
    - Reaction Energy 298K
  - Internal Rotation
  - Orbital
  - Nuclear repulsion energy
  - Correlation
    - Full vs Frozen core energies
    - Partial correlation energies
  - Ion
  - Excited State
  - Basis Set Extrapolation
    - BSE energy
    - BSE Bond lengths
- Geometry
  - Calculated geometry
    - AIM bond orders
    - One type of bond
  - Rotation
  - Point group
  - State symmetry
  - <r2>
    - Sorted by r2
  - Z-matrix
  - Bad Calculations
- Vibrations
  - Frequencies
    - Animated vibrations
    - Anharmonic
  - Zero point energy (ZPE)
  - Scale Factors
  - Bad Calculations
- Electrostatics
  - Charges
  - Dipole
  - Quadrupole
  - Polarizability
  - Spin
    - Spin density
- Entropy and Heat Capacity
- Reaction
  - Reaction Energy 0K
  - Reaction Energy 298K
  - Isodesmic reactions
  - Transition State
- Lookup by property
  - By frequency
Comparisons
- Geometry
- Vibrations
- Energy
  - Reaction
  - Single point vs optimized
  - DFT grid size on energy
  - Semiempirical enthalpy
  - Internal rotation
  - Similar molecules
- Entropy
- Electrostatics
- Ion
Resources
- Info on Results
  - Calculations Done
  - Basis functions used
  - I/O files
- Glossary
- Conversion Forms
- Links
  - NIST Links
  - External links
- Thermochemistry
- Tutorials
  - Vibrations
    - Why scale vibrations
    - Zero-point energies
  - Entropy
    - Methyl rotor entropy
    - Entropy and conformations
  - Energy
  - Electrostatics
    - Dipole parts by point group
    - Quadrupoles
  - Geometry
    - Angle formulas
  - Cost
    - Cost Comparison
    - Timings Comparison
- Bad Calculations
  - Geometry
  - Vibrations
  - Low excited states
  - Oddities
    - NaCN Is not linear
FAQ Help
- Units
  - Choose Units
  - Explanations
- Credits
- Just show me
  - Show me a calculated geometry
- Summary
- Using
- List
  - Recent molecules
    - Choose a few
  - Molecules
  - Geometry
  - Vibrations
    - Big anharmonicity
  - Energy
    - Enthalpy at 0 Kelvin
  - Similar molecules
  - Ions, Dipoles, etc.
- Index of CCCBDB
- Feedback
  - Error form
  - Wants

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

	hartrees
Energy at 0K	-229.537807
Energy at 298.15K
Nuclear repulsion energy	133.660920

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3213	3025	0.00
2	A_g	3099	2917	0.00
3	A_g	1579	1486	0.00
4	A_g	1505	1416	0.00
5	A_g	1292	1217	0.00
6	A_g	1117	1052	0.00
7	A_g	850	800	0.00
8	A_g	493	464	0.00
9	A_u	3179	2992	92.51
10	A_u	1524	1434	5.38
11	A_u	1202	1132	3.23
12	A_u	214	202	3.02
13	A_u	9i	8i	11.97
14	B_g	3178	2992	0.00
15	B_g	1524	1434	0.00
16	B_g	1208	1137	0.00
17	B_g	269	253	0.00
18	B_u	3213	3025	41.48
19	B_u	3096	2915	84.77
20	B_u	1573	1481	19.29
21	B_u	1495	1407	16.97
22	B_u	1201	1131	8.49
23	B_u	1092	1028	108.84
24	B_u	309	291	11.52

Atom	x (Å)	y (Å)	z (Å)
O1	-0.446	0.583	0.000
O2	0.446	-0.583	0.000
C3	0.446	1.686	0.000
C4	-0.446	-1.686	0.000
H5	-0.198	2.564	0.000
H6	1.073	1.681	0.893
H7	1.073	1.681	-0.893
H8	0.198	-2.564	0.000
H9	-1.073	-1.681	0.893
H10	-1.073	-1.681	-0.893

	O1	O2	C3	C4	H5	H6	H7	H8	H9	H10
O1		1.4683	1.4187	2.2693	1.9962	2.0763	2.0763	3.2123	2.5133	2.5133
O2	1.4683		2.2693	1.4187	3.2123	2.5133	2.5133	1.9962	2.0763	2.0763
C3	1.4187	2.2693		3.4883	1.0889	1.0913	1.0913	4.2573	3.8004	3.8004
C4	2.2693	1.4187	3.4883		4.2573	3.8004	3.8004	1.0889	1.0913	1.0913
H5	1.9962	3.2123	1.0889	4.2573		1.7873	1.7873	5.1431	4.4250	4.4250
H6	2.0763	2.5133	1.0913	3.8004	1.7873		1.7862	4.4250	3.9886	4.3703
H7	2.0763	2.5133	1.0913	3.8004	1.7873	1.7862		4.4250	4.3703	3.9886
H8	3.2123	1.9962	4.2573	1.0889	5.1431	4.4250	4.4250		1.7873	1.7873
H9	2.5133	2.0763	3.8004	1.0913	4.4250	3.9886	4.3703	1.7873		1.7862
H10	2.5133	2.0763	3.8004	1.0913	4.4250	4.3703	3.9886	1.7873	1.7862

All results from a given calculation for CH₃OOCH₃ (dimethylperoxide)

using model chemistry: QCISD/6-31G**

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

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	103.619	O1	C3	H5	104.747
O1	C3	H6	110.955	O1	C3	H7	110.955
O2	O1	C3	103.619	O2	C4	H8	104.747
O2	C4	H9	110.955	O2	C4	H10	110.955
H5	C3	H6	110.121	H5	C3	H7	110.121
H6	C3	H7	109.843	H8	C4	H9	110.121
H8	C4	H10	110.121	H9	C4	H10	109.843

	hartrees
Energy at 0K	-229.537968
Energy at 298.15K	-229.545145
Nuclear repulsion energy	134.468546

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3207	3019	0.28
2	A	3178	2992	64.25
3	A	3095	2914	23.27
4	A	1574	1482	0.00
5	A	1529	1440	3.78
6	A	1508	1420	0.22
7	A	1261	1187	0.64
8	A	1205	1135	2.04
9	A	1097	1033	9.87
10	A	843	794	2.68
11	A	459	432	3.74
12	A	238	224	1.24
13	A	58	55	7.81
14	B	3208	3020	45.12
15	B	3177	2990	28.47
16	B	3092	2911	52.06
17	B	1568	1476	15.13
18	B	1527	1438	1.32
19	B	1495	1407	17.60
20	B	1223	1151	2.55
21	B	1200	1130	5.65
22	B	1067	1004	70.72
23	B	436	410	7.59
24	B	243	229	3.54

Atom	x (Å)	y (Å)	z (Å)
O1	-0.395	0.614	-0.407
O2	0.395	-0.614	-0.407
C3	0.395	1.558	0.304
C4	-0.395	-1.558	0.304
H5	-0.187	2.479	0.284
H6	0.557	1.242	1.337
H7	1.356	1.713	-0.189
H8	0.187	-2.479	0.284
H9	-0.557	-1.242	1.337
H10	-1.356	-1.713	-0.189

	O1	O2	C3	C4	H5	H6	H7	H8	H9	H10
O1		1.4608	1.4221	2.2859	1.9998	2.0843	2.0787	3.2225	2.5526	2.5272
O2	1.4608		2.2859	1.4221	3.2225	2.5526	2.5272	1.9998	2.0843	2.0787
C3	1.4221	2.2859		3.2150	1.0895	1.0922	1.0906	4.0427	3.1330	3.7430
C4	2.2859	1.4221	3.2150		4.0427	3.1330	3.7430	1.0895	1.0922	1.0906
H5	1.9998	3.2225	1.0895	4.0427		1.7866	1.7856	4.9722	3.8852	4.3778
H6	2.0843	2.5526	1.0922	3.1330	1.7866		1.7857	3.8852	2.7226	3.8367
H7	2.0787	2.5272	1.0906	3.7430	1.7856	1.7857		4.3778	3.8367	4.3693
H8	3.2225	1.9998	4.0427	1.0895	4.9722	3.8852	4.3778		1.7866	1.7856
H9	2.5526	2.0843	3.1330	1.0922	3.8852	2.7226	3.8367	1.7866		1.7857
H10	2.5272	2.0787	3.7430	1.0906	4.3778	3.8367	4.3693	1.7856	1.7857

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	104.914	O1	C3	H5	104.764
O1	C3	H6	111.311	O1	C3	H7	110.955
O2	O1	C3	104.914	O2	C4	H8	104.764
O2	C4	H9	111.311	O2	C4	H10	110.955
H5	C3	H6	109.945	H5	C3	H7	109.979
H6	C3	H7	109.786	H8	C4	H9	109.945
H8	C4	H10	109.979	H9	C4	H10	109.786

All results from a given calculation for CH3OOCH3 (dimethylperoxide)

using model chemistry: QCISD/6-31G**

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for CH₃OOCH₃ (dimethylperoxide)