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	-344.836387
Energy at 298.15K	-344.844905
HF Energy	-343.737671
Nuclear repulsion energy	296.123620

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3237	3047	8.02
2	A	3188	3001	8.24
3	A	3143	2959	3.77
4	A	3110	2928	0.20
5	A	1829	1722	16.57
6	A	1534	1444	3.76
7	A	1533	1443	15.06
8	A	1521	1432	5.43
9	A	1447	1362	6.64
10	A	1314	1237	24.48
11	A	1176	1107	0.86
12	A	1107	1042	0.14
13	A	976	919	1.21
14	A	813	766	0.21
15	A	635	598	0.90
16	A	492	463	8.54
17	A	322	303	0.64
18	A	170	160	0.02
19	A	149	140	1.08
20	A	57	54	7.10
21	B	3237	3047	8.56
22	B	3215	3027	6.89
23	B	3187	3001	2.38
24	B	3110	2927	5.28
25	B	1809	1703	232.62
26	B	1533	1443	0.68
27	B	1528	1438	21.80
28	B	1448	1363	67.74
29	B	1313	1236	116.68
30	B	1236	1164	98.04
31	B	1091	1027	3.82
32	B	1032	971	0.72
33	B	932	877	8.80
34	B	828	779	4.13
35	B	550	518	25.46
36	B	499	470	3.13
37	B	415	391	1.17
38	B	169	160	0.15
39	B	57	53	11.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.019
C2	0.000	1.229	0.107
C3	0.000	-1.229	0.107
C4	-1.357	1.751	-0.304
C5	1.357	-1.751	-0.304
O6	1.051	1.706	-0.293
O7	-1.051	-1.706	-0.293
H8	-0.896	-0.030	1.638
H9	0.896	0.030	1.638
H10	-1.244	2.508	-1.076
H11	-1.972	0.924	-0.662
H12	-1.860	2.181	0.564
H13	1.244	-2.508	-1.076
H14	1.972	-0.924	-0.662
H15	1.860	-2.181	0.564

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5303	1.5303	2.5802	2.5802	2.3952	2.3952	1.0894	1.0894	3.4966	2.7512	2.9026	3.4966	2.7512	2.9026
C2	1.5303		2.4575	1.5108	3.2996	1.2219	3.1429	2.1750	2.1412	2.1407	2.1386	2.1391	4.1120	3.0188	3.9111
C3	1.5303	2.4575		3.2996	1.5108	3.1429	1.2219	2.1412	2.1750	4.1120	3.0188	3.9111	2.1407	2.1386	2.1391
C4	2.5802	1.5108	3.2996		4.4299	2.4087	3.4701	2.6749	3.4366	1.0869	1.0913	1.0921	5.0492	4.2849	5.1539
C5	2.5802	3.2996	1.5108	4.4299		3.4701	2.4087	3.4366	2.6749	5.0492	4.2849	5.1539	1.0869	1.0913	1.0921
O6	2.3952	1.2219	3.1429	2.4087	3.4701		4.0078	3.2455	2.5617	2.5544	3.1448	3.0720	4.2902	2.8103	4.0617
O7	2.3952	3.1429	1.2219	3.4701	2.4087	4.0078		2.5617	3.2455	4.2902	2.8103	4.0617	2.5544	3.1448	3.0720
H8	1.0894	2.1750	2.1412	2.6749	3.4366	3.2455	2.5617		1.7930	3.7317	2.7127	2.6403	4.2528	3.7837	3.6577
H9	1.0894	2.1412	2.1750	3.4366	2.6749	2.5617	3.2455	1.7930		4.2528	3.7837	3.6577	3.7317	2.7127	2.6403
H10	3.4966	2.1407	4.1120	1.0869	5.0492	2.5544	4.2902	3.7317	4.2528		1.7919	1.7821	5.5987	4.7208	5.8576
H11	2.7512	2.1386	3.0188	1.0913	4.2849	3.1448	2.8103	2.7127	3.7837	1.7919		1.7603	4.7208	4.3549	5.0821
H12	2.9026	2.1391	3.9111	1.0921	5.1539	3.0720	4.0617	2.6403	3.6577	1.7821	1.7603		5.8576	5.0821	5.7333
H13	3.4966	4.1120	2.1407	5.0492	1.0869	4.2902	2.5544	4.2528	3.7317	5.5987	4.7208	5.8576		1.7919	1.7821
H14	2.7512	3.0188	2.1386	4.2849	1.0913	2.8103	3.1448	3.7837	2.7127	4.7208	4.3549	5.0821	1.7919		1.7603
H15	2.9026	3.9111	2.1391	5.1539	1.0921	4.0617	3.0720	3.6577	2.6403	5.8576	5.0821	5.7333	1.7821	1.7603

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.084	C1	C2	O6	120.569
C1	C3	C5	116.084	C1	C3	O7	120.569
C2	C1	C3	106.825	C2	C1	H8	111.130
C2	C1	H9	108.466	C2	C4	H10	109.913
C2	C4	H11	109.492	C2	C4	H12	109.486
C3	C1	H8	108.466	C3	C1	H9	111.130
C3	C5	H13	109.913	C3	C5	H14	109.492
C3	C5	H15	109.486	C4	C2	O6	123.283
C5	C3	O7	123.283	H8	C1	H9	110.765
H10	C4	H11	110.707	H10	C4	H12	109.741
H11	C4	H12	107.460	H13	C5	H14	110.707
H13	C5	H15	109.741	H14	C5	H15	107.460

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

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

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: QCISD/6-31G**

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)