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	-268.334871
Energy at 298.15K	-268.343787
HF Energy	-267.814457
Nuclear repulsion energy	188.753447

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3569	3438	14.52
2	A	3153	3037	28.04
3	A	3145	3029	33.67
4	A	3136	3020	50.14
5	A	3126	3010	16.65
6	A	3077	2964	23.21
7	A	3030	2918	22.86
8	A	3027	2915	22.43
9	A	1550	1493	16.59
10	A	1534	1478	4.67
11	A	1530	1474	2.53
12	A	1521	1465	4.21
13	A	1461	1407	13.47
14	A	1446	1392	17.67
15	A	1411	1359	9.27
16	A	1369	1319	7.35
17	A	1269	1223	61.40
18	A	1232	1186	26.73
19	A	1170	1127	31.04
20	A	1151	1109	12.95
21	A	980	944	0.26
22	A	966	930	0.66
23	A	918	884	8.53
24	A	831	800	1.53
25	A	765	737	6.00
26	A	470	453	5.95
27	A	444	427	12.47
28	A	344	331	1.45
29	A	269	260	6.59
30	A	228	219	1.03
31	A	178	171	3.03
32	A	137	132	104.70
33	A	102	98	80.86

Atom	x (Å)	y (Å)	z (Å)
O1	-1.977	-0.021	-0.151
H2	-2.594	-0.776	0.038
O3	-0.668	-0.704	0.370
C4	1.689	-0.824	-0.007
H5	1.858	-0.835	1.084
H6	1.570	-1.861	-0.363
H7	2.574	-0.379	-0.497
C8	0.525	1.490	0.133
H9	0.743	1.520	1.215
H10	1.333	2.016	-0.410
H11	-0.427	2.014	-0.054
C12	0.436	0.022	-0.348
H13	0.201	-0.027	-1.427

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		0.9935	1.5657	3.7560	4.1098	4.0023	4.5783	2.9363	3.4114	3.8949	2.5593	2.4216	2.5242
H2	0.9935		1.9559	4.2842	4.5735	4.3227	5.2113	3.8565	4.2183	4.8391	3.5336	3.1574	3.2434
O3	1.5657	1.9559		2.3904	2.6279	2.6243	3.3718	2.5089	2.7662	3.4654	2.7610	1.5037	2.1076
C4	3.7560	4.2842	2.3904		1.1040	1.1030	1.1049	2.5946	2.8074	2.8899	3.5400	1.5497	2.2062
H5	4.1098	4.5735	2.6279	1.1040		1.7970	1.7944	2.8436	2.6080	3.2601	3.8242	2.1917	3.1149
H6	4.0023	4.3227	2.6243	1.1030	1.7970		1.7953	3.5458	3.8216	3.8844	4.3703	2.1982	2.5247
H7	4.5783	5.2113	3.3718	1.1049	1.7944	1.7953		2.8443	3.1443	2.6983	3.8634	2.1803	2.5735
C8	2.9363	3.8565	2.5089	2.5946	2.8436	3.5458	2.8443		1.1044	1.1061	1.1018	1.5479	2.2002
H9	3.4114	4.2183	2.7662	2.8074	2.6080	3.8216	3.1443	1.1044		1.7978	1.7951	2.1866	3.1093
H10	3.8949	4.8391	3.4654	2.8899	3.2601	3.8844	2.6983	1.1061	1.7978		1.7956	2.1873	2.5478
H11	2.5593	3.5336	2.7610	3.5400	3.8242	4.3703	3.8634	1.1018	1.7951	1.7956		2.1907	2.5386
C12	2.4216	3.1574	1.5037	1.5497	2.1917	2.1982	2.1803	1.5479	2.1866	2.1873	2.1907		1.1057
H13	2.5242	3.2434	2.1076	2.2062	3.1149	2.5247	2.5735	2.2002	3.1093	2.5478	2.5386	1.1057

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	104.155	H2	O1	O3	97.151
O3	C12	C4	103.037	O3	C12	C8	110.592
O3	C12	H13	106.751	C4	C12	C8	113.777
C4	C12	H13	111.273	H5	C4	H6	109.021
H5	C4	H7	108.648	H5	C4	C12	110.232
H6	C4	H7	108.801	H6	C4	C12	110.807
H7	C4	C12	109.289	C8	C12	H13	110.920
H9	C8	H10	108.843	H9	C8	H11	108.910
H9	C8	C12	109.930	H10	C8	H11	108.830
H10	C8	C12	109.891	H11	C8	C12	110.403

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

using model chemistry: MP2/LANL2DZ

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: MP2/LANL2DZ

States and conformations

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