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	-345.449761
Energy at 298.15K	-345.458269
HF Energy	-345.449761
Nuclear repulsion energy	297.299175

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3194	3072	4.71
2	A	3138	3019	2.51
3	A	3097	2979	2.05
4	A	3057	2941	0.13
5	A	1849	1778	23.76
6	A	1448	1393	10.21
7	A	1441	1386	18.39
8	A	1427	1373	9.57
9	A	1370	1318	10.65
10	A	1271	1223	20.20
11	A	1132	1089	0.98
12	A	1069	1028	0.98
13	A	938	902	0.59
14	A	805	774	0.21
15	A	627	604	1.95
16	A	492	473	5.91
17	A	323	311	0.87
18	A	188	181	0.21
19	A	142	137	0.68
20	A	66	63	6.96
21	B	3194	3072	4.35
22	B	3178	3057	4.42
23	B	3138	3019	0.06
24	B	3057	2940	2.99
25	B	1822	1753	336.93
26	B	1441	1386	1.46
27	B	1433	1378	24.20
28	B	1366	1314	127.33
29	B	1244	1197	184.36
30	B	1191	1146	88.48
31	B	1054	1014	3.65
32	B	983	945	0.53
33	B	900	866	14.41
34	B	827	795	7.56
35	B	548	527	27.98
36	B	503	484	1.00
37	B	414	398	1.26
38	B	188	181	0.76
39	B	44	42	10.55

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.016
C2	0.000	1.225	0.104
C3	0.000	-1.225	0.104
C4	-1.354	1.737	-0.297
C5	1.354	-1.737	-0.297
O6	1.040	1.697	-0.298
O7	-1.040	-1.697	-0.298
H8	-0.906	-0.033	1.635
H9	0.906	0.033	1.635
H10	-1.257	2.502	-1.077
H11	-1.976	0.897	-0.644
H12	-1.861	2.166	0.583
H13	1.257	-2.502	-1.077
H14	1.976	-0.897	-0.644
H15	1.861	-2.166	0.583

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5268	1.5268	2.5641	2.5641	2.3849	2.3849	1.0980	1.0980	3.4959	2.7320	2.8879	3.4959	2.7320	2.8879
C2	1.5268		2.4498	1.5021	3.2815	1.2107	3.1276	2.1789	2.1410	2.1465	2.1384	2.1393	4.1069	2.9944	3.8971
C3	1.5268	2.4498		3.2815	1.5021	3.1276	1.2107	2.1410	2.1789	4.1069	2.9944	3.8971	2.1465	2.1384	2.1393
C4	2.5641	1.5021	3.2815		4.4050	2.3936	3.4490	2.6588	3.4269	1.0966	1.1019	1.1022	5.0397	4.2601	5.1323
C5	2.5641	3.2815	1.5021	4.4050		3.4490	2.3936	3.4269	2.6588	5.0397	4.2601	5.1323	1.0966	1.1019	1.1022
O6	2.3849	1.2107	3.1276	2.3936	3.4490		3.9808	3.2431	2.5540	2.5554	3.1394	3.0671	4.2766	2.7797	4.0464
O7	2.3849	3.1276	1.2107	3.4490	2.3936	3.9808		2.5540	3.2431	4.2766	2.7797	4.0464	2.5554	3.1394	3.0671
H8	1.0980	2.1789	2.1410	2.6588	3.4269	3.2431	2.5540		1.8135	3.7293	2.6838	2.6181	4.2580	3.7744	3.6481
H9	1.0980	2.1410	2.1789	3.4269	2.6588	2.5540	3.2431	1.8135		4.2580	3.7744	3.6481	3.7293	2.6838	2.6181
H10	3.4959	2.1465	4.1069	1.0966	5.0397	2.5554	4.2766	3.7293	4.2580		1.8116	1.7980	5.6004	4.7114	5.8537
H11	2.7320	2.1384	2.9944	1.1019	4.2601	3.1394	2.7797	2.6838	3.7744	1.8116		1.7685	4.7114	4.3406	5.0603
H12	2.8879	2.1393	3.8971	1.1022	5.1323	3.0671	4.0464	2.6181	3.6481	1.7980	1.7685		5.8537	5.0603	5.7105
H13	3.4959	4.1069	2.1465	5.0397	1.0966	4.2766	2.5554	4.2580	3.7293	5.6004	4.7114	5.8537		1.8116	1.7980
H14	2.7320	2.9944	2.1384	4.2601	1.1019	2.7797	3.1394	3.7744	2.6838	4.7114	4.3406	5.0603	1.8116		1.7685
H15	2.8879	3.8971	2.1393	5.1323	1.1022	4.0464	3.0671	3.6481	2.6181	5.8537	5.0603	5.7105	1.7980	1.7685

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.670	C1	C2	O6	120.759
C1	C3	C5	115.670	C1	C3	O7	120.759
C2	C1	C3	106.686	C2	C1	H8	111.170
C2	C1	H9	108.197	C2	C4	H10	110.409
C2	C4	H11	109.452	C2	C4	H12	109.500
C3	C1	H8	108.197	C3	C1	H9	111.170
C3	C5	H13	110.409	C3	C5	H14	109.452
C3	C5	H15	109.500	C4	C2	O6	123.502
C5	C3	O7	123.502	H8	C1	H9	111.337
H10	C4	H11	110.978	H10	C4	H12	109.715
H11	C4	H12	106.709	H13	C5	H14	110.978
H13	C5	H15	109.715	H14	C5	H15	106.709

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: HSEh1PBE/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

Number	Element	Mulliken
1	C	-0.028
2	C	0.011
3	C	0.011
4	C	-0.059
5	C	-0.059
6	O	-0.209
7	O	-0.209
8	H	0.054
9	H	0.054
10	H	0.064
11	H	0.080
12	H	0.073
13	H	0.064
14	H	0.080
15	H	0.073

	x	y	z
x	9.397	-0.494	0.000
y	-0.494	9.382	0.000
z	0.000	0.000	7.156

<r²>	227.309
(<r²>)^1/2	15.077

All results from a given calculation for C5H8O2 (Acetylacetone)

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)