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	-344.889374
Energy at 298.15K	-344.897853
HF Energy	-343.770916
Nuclear repulsion energy	296.099815

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3206	3108	5.49
2	A	3153	3056	3.55
3	A	3106	3011	2.68
4	A	3066	2972	0.23
5	A	1739	1685	11.90
6	A	1469	1424	17.39
7	A	1464	1419	2.19
8	A	1448	1403	9.79
9	A	1381	1338	8.72
10	A	1278	1239	15.74
11	A	1133	1098	0.58
12	A	1063	1031	0.10
13	A	944	915	0.87
14	A	804	779	0.17
15	A	623	604	1.38
16	A	486	471	6.49
17	A	317	308	0.89
18	A	173	168	0.00
19	A	144	139	0.64
20	A	55	53	7.65
21	B	3206	3108	5.64
22	B	3191	3093	3.82
23	B	3153	3056	0.36
24	B	3066	2972	2.88
25	B	1715	1662	243.91
26	B	1467	1422	1.91
27	B	1457	1412	26.88
28	B	1378	1335	87.77
29	B	1241	1203	174.36
30	B	1195	1158	40.96
31	B	1054	1021	2.17
32	B	985	955	1.12
33	B	904	876	11.17
34	B	820	795	7.91
35	B	541	525	24.69
36	B	490	475	1.16
37	B	407	395	2.17
38	B	172	167	0.03
39	B	72	69	12.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.041
C2	0.000	1.218	0.113
C3	0.000	-1.218	0.113
C4	-1.355	1.713	-0.331
C5	1.355	-1.713	-0.331
O6	1.058	1.709	-0.276
O7	-1.058	-1.709	-0.276
H8	-0.909	-0.029	1.657
H9	0.909	0.029	1.657
H10	-1.245	2.473	-1.113
H11	-1.956	0.861	-0.690
H12	-1.884	2.139	0.537
H13	1.245	-2.473	-1.113
H14	1.956	-0.861	-0.690
H15	1.884	-2.139	0.537

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5312	1.5312	2.5791	2.5791	2.4028	2.4028	1.0984	1.0984	3.5079	2.7498	2.8942	3.5079	2.7498	2.8942
C2	1.5312		2.4363	1.5095	3.2593	1.2293	3.1366	2.1827	2.1499	2.1515	2.1439	2.1389	4.0838	2.9654	3.8725
C3	1.5312	2.4363		3.2593	1.5095	3.1366	1.2293	2.1499	2.1827	4.0838	2.9654	3.8725	2.1515	2.1439	2.1389
C4	2.5791	1.5095	3.2593		4.3679	2.4136	3.4348	2.6803	3.4514	1.0963	1.1014	1.1019	4.9891	4.2090	5.1065
C5	2.5791	3.2593	1.5095	4.3679		3.4348	2.4136	3.4514	2.6803	4.9891	4.2090	5.1065	1.0963	1.1014	1.1019
O6	2.4028	1.2293	3.1366	2.4136	3.4348		4.0195	3.2596	2.5650	2.5667	3.1573	3.0817	4.2687	2.7539	4.0185
O7	2.4028	3.1366	1.2293	3.4348	2.4136	4.0195		2.5650	3.2596	4.2687	2.7539	4.0185	2.5667	3.1573	3.0817
H8	1.0984	2.1827	2.1499	2.6803	3.4514	3.2596	2.5650		1.8190	3.7477	2.7192	2.6275	4.2760	3.7952	3.6746
H9	1.0984	2.1499	2.1827	3.4514	2.6803	2.5650	3.2596	1.8190		4.2760	3.7952	3.6746	3.7477	2.7192	2.6275
H10	3.5079	2.1515	4.0838	1.0963	4.9891	2.5667	4.2687	3.7477	4.2760		1.8110	1.8005	5.5371	4.6413	5.8119
H11	2.7498	2.1439	2.9654	1.1014	4.2090	3.1573	2.7539	2.7192	3.7952	1.8110		1.7724	4.6413	4.2738	5.0244
H12	2.8942	2.1389	3.8725	1.1019	5.1065	3.0817	4.0185	2.6275	3.6746	1.8005	1.7724		5.8119	5.0244	5.6999
H13	3.5079	4.0838	2.1515	4.9891	1.0963	4.2687	2.5667	4.2760	3.7477	5.5371	4.6413	5.8119		1.8110	1.8005
H14	2.7498	2.9654	2.1439	4.2090	1.1014	2.7539	3.1573	3.7952	2.7192	4.6413	4.2738	5.0244	1.8110		1.7724
H15	2.8942	3.8725	2.1389	5.1065	1.1019	4.0185	3.0817	3.6746	2.6275	5.8119	5.0244	5.6999	1.8005	1.7724

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.032	C1	C2	O6	120.633
C1	C3	C5	116.032	C1	C3	O7	120.633
C2	C1	C3	105.422	C2	C1	H8	111.149
C2	C1	H9	108.573	C2	C4	H10	110.304
C2	C4	H11	109.395	C2	C4	H12	108.982
C3	C1	H8	108.573	C3	C1	H9	111.149
C3	C5	H13	110.304	C3	C5	H14	109.395
C3	C5	H15	108.982	C4	C2	O6	123.265
C5	C3	O7	123.265	H8	C1	H9	111.800
H10	C4	H11	110.986	H10	C4	H12	109.993
H11	C4	H12	107.107	H13	C5	H14	110.986
H13	C5	H15	109.993	H14	C5	H15	107.107

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: MP2=FULL/aug-cc-pVDZ

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 C5H8O2 (Acetylacetone)

using model chemistry: MP2=FULL/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)