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

	hartrees
Energy at 0K	-268.774157
Energy at 298.15K	-268.783578
HF Energy	-267.896554
Nuclear repulsion energy	195.109692

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3905	3638	48.60
2	A	3235	3014	20.77
3	A	3233	3012	16.93
4	A	3223	3002	37.47
5	A	3211	2992	13.52
6	A	3138	2923	23.17
7	A	3136	2921	14.63
8	A	3129	2915	15.44
9	A	1566	1459	8.90
10	A	1549	1443	2.82
11	A	1542	1437	2.03
12	A	1536	1431	1.69
13	A	1473	1372	7.04
14	A	1466	1366	24.75
15	A	1427	1329	7.37
16	A	1421	1323	16.24
17	A	1389	1294	57.34
18	A	1239	1154	5.99
19	A	1221	1138	24.51
20	A	1185	1104	10.16
21	A	1016	947	3.34
22	A	986	919	2.03
23	A	962	896	0.95
24	A	944	880	8.09
25	A	852	794	4.35
26	A	515	479	6.79
27	A	479	446	4.70
28	A	362	338	0.35
29	A	298	277	1.95
30	A	262	244	15.41
31	A	218	203	43.30
32	A	203	189	87.96
33	A	134	125	5.96

Atom	x (Å)	y (Å)	z (Å)
O1	-1.898	-0.174	-0.194
H2	-2.314	0.192	0.594
O3	-0.663	-0.683	0.324
C4	1.647	-0.781	0.028
H5	1.810	-0.762	1.104
H6	1.549	-1.815	-0.293
H7	2.514	-0.341	-0.461
C8	0.482	1.464	0.103
H9	0.648	1.523	1.179
H10	1.310	1.961	-0.402
H11	-0.433	1.995	-0.146
C12	0.401	0.009	-0.332
H13	0.224	-0.046	-1.408

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		0.9638	1.4331	3.6042	3.9732	3.8196	4.4236	2.9053	3.3538	3.8593	2.6176	2.3113	2.4489
H2	0.9638		1.8879	4.1182	4.2638	4.4431	4.9706	3.1112	3.2991	4.1536	2.7081	2.8750	3.2422
O3	1.4331	1.8879		2.3316	2.5949	2.5607	3.2907	2.4440	2.7052	3.3782	2.7286	1.4294	2.0484
C4	3.6042	4.1182	2.3316		1.0888	1.0872	1.0879	2.5302	2.7627	2.7957	3.4729	1.5182	2.1510
H5	3.9732	4.2638	2.5949	1.0888		1.7693	1.7668	2.7782	2.5648	3.1512	3.7673	2.1542	3.0561
H6	3.8196	4.4431	2.5607	1.0872	1.7693		1.7698	3.4708	3.7581	3.7851	4.2970	2.1552	2.4752
H7	4.4236	4.9706	3.2907	1.0879	1.7668	1.7698		2.7752	3.1057	2.5984	3.7734	2.1451	2.4954
C8	2.9053	3.1112	2.4440	2.5302	2.7782	3.4708	2.7752		1.0897	1.0890	1.0872	1.5210	2.1524
H9	3.3538	3.2991	2.7052	2.7627	2.5648	3.7581	3.1057	1.0897		1.7683	1.7732	2.1531	3.0554
H10	3.8593	4.1536	3.3782	2.7957	3.1512	3.7851	2.5984	1.0890	1.7683		1.7620	2.1543	2.4943
H11	2.6176	2.7081	2.7286	3.4729	3.7673	4.2970	3.7734	1.0872	1.7732	1.7620		2.1621	2.4884
C12	2.3113	2.8750	1.4294	1.5182	2.1542	2.1552	2.1451	1.5210	2.1531	2.1543	2.1621		1.0924
H13	2.4489	3.2422	2.0484	2.1510	3.0561	2.4752	2.4954	2.1524	3.0554	2.4943	2.4884	1.0924

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	107.689	H2	O1	O3	102.154
O3	C12	C4	104.521	O3	C12	C8	111.817
O3	C12	H13	107.888	C4	C12	C8	112.713
C4	C12	H13	109.891	H5	C4	H6	108.792
H5	C4	H7	108.515	H5	C4	C12	110.359
H6	C4	H7	108.907	H6	C4	C12	110.532
H7	C4	C12	109.691	C8	C12	H13	109.801
H9	C8	H10	108.504	H9	C8	H11	109.089
H9	C8	C12	110.023	H10	C8	H11	108.122
H10	C8	C12	110.155	H11	C8	C12	110.888

All results from a given calculation for C₃H₈O₂ (Hydroperoxide, 1-methylethyl)

using model chemistry: MP3=FULL/6-31+G**

States and conformations

	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 C3H8O2 (Hydroperoxide, 1-methylethyl)

using model chemistry: MP3=FULL/6-31+G**

States and conformations

All results from a given calculation for C₃H₈O₂ (Hydroperoxide, 1-methylethyl)