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	-345.794720
Energy at 298.15K	-345.803124
HF Energy	-345.794720
Nuclear repulsion energy	295.403695

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3170	3036	8.00
2	A	3110	2979	6.72
3	A	3089	2959	2.99
4	A	3050	2922	0.50
5	A	1826	1750	19.55
6	A	1504	1441	8.36
7	A	1501	1438	13.37
8	A	1489	1427	5.65
9	A	1413	1354	5.34
10	A	1282	1228	28.17
11	A	1155	1106	2.10
12	A	1088	1043	0.90
13	A	947	908	1.33
14	A	789	756	0.19
15	A	627	600	1.38
16	A	486	466	6.50
17	A	321	307	0.78
18	A	171	164	0.14
19	A	144	138	0.99
20	A	60	57	7.22
21	B	3169	3036	9.08
22	B	3154	3021	7.28
23	B	3110	2979	1.09
24	B	3050	2922	3.34
25	B	1800	1724	297.53
26	B	1501	1438	0.98
27	B	1496	1433	24.94
28	B	1414	1354	81.07
29	B	1267	1214	94.67
30	B	1198	1147	194.81
31	B	1072	1027	8.41
32	B	1012	970	0.64
33	B	901	863	25.38
34	B	802	768	11.07
35	B	546	524	26.40
36	B	498	477	0.85
37	B	411	393	1.31
38	B	171	164	0.42
39	B	48	46	10.87

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.013
C2	0.000	1.240	0.104
C3	0.000	-1.240	0.104
C4	-1.360	1.763	-0.302
C5	1.360	-1.763	-0.302
O6	1.045	1.720	-0.290
O7	-1.045	-1.720	-0.290
H8	-0.899	-0.031	1.634
H9	0.899	0.031	1.634
H10	-1.255	2.533	-1.069
H11	-1.981	0.936	-0.668
H12	-1.874	2.185	0.572
H13	1.255	-2.533	-1.069
H14	1.981	-0.936	-0.668
H15	1.874	-2.185	0.572

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5375	1.5375	2.5860	2.5860	2.3972	2.3972	1.0931	1.0931	3.5107	2.7613	2.9118	3.5107	2.7613	2.9118
C2	1.5375		2.4809	1.5126	3.3222	1.2153	3.1637	2.1826	2.1470	2.1502	2.1477	2.1496	4.1460	3.0428	3.9321
C3	1.5375	2.4809		3.3222	1.5126	3.1637	1.2153	2.1470	2.1826	4.1460	3.0428	3.9321	2.1502	2.1477	2.1496
C4	2.5860	1.5126	3.3222		4.4536	2.4051	3.4971	2.6793	3.4425	1.0917	1.0968	1.0977	5.0875	4.3109	5.1775
C5	2.5860	3.3222	1.5126	4.4536		3.4971	2.4051	3.4425	2.6793	5.0875	4.3109	5.1775	1.0917	1.0968	1.0977
O6	2.3972	1.2153	3.1637	2.4051	3.4971		4.0241	3.2474	2.5639	2.5608	3.1481	3.0783	4.3281	2.8413	4.0835
O7	2.3972	3.1637	1.2153	3.4971	2.4051	4.0241		2.5639	3.2474	4.3281	2.8413	4.0835	2.5608	3.1481	3.0783
H8	1.0931	2.1826	2.1470	2.6793	3.4425	3.2474	2.5639		1.7994	3.7424	2.7207	2.6434	4.2668	3.7961	3.6681
H9	1.0931	2.1470	2.1826	3.4425	2.6793	2.5639	3.2474	1.7994		4.2668	3.7961	3.6681	3.7424	2.7207	2.6434
H10	3.5107	2.1502	4.1460	1.0917	5.0875	2.5608	4.3281	3.7424	4.2668		1.7989	1.7879	5.6532	4.7611	5.8938
H11	2.7613	2.1477	3.0428	1.0968	4.3109	3.1481	2.8413	2.7207	3.7961	1.7989		1.7624	4.7611	4.3823	5.1123
H12	2.9118	2.1496	3.9321	1.0977	5.1775	3.0783	4.0835	2.6434	3.6681	1.7879	1.7624		5.8938	5.1123	5.7564
H13	3.5107	4.1460	2.1502	5.0875	1.0917	4.3281	2.5608	4.2668	3.7424	5.6532	4.7611	5.8938		1.7989	1.7879
H14	2.7613	3.0428	2.1477	4.3109	1.0968	2.8413	3.1481	3.7961	2.7207	4.7611	4.3823	5.1123	1.7989		1.7624
H15	2.9118	3.9321	2.1496	5.1775	1.0977	4.0835	3.0783	3.6681	2.6434	5.8938	5.1123	5.7564	1.7879	1.7624

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.951	C1	C2	O6	120.665
C1	C3	C5	115.951	C1	C3	O7	120.665
C2	C1	C3	107.568	C2	C1	H8	111.009
C2	C1	H9	108.215	C2	C4	H10	110.254
C2	C4	H11	109.757	C2	C4	H12	109.849
C3	C1	H8	108.215	C3	C1	H9	111.009
C3	C5	H13	110.254	C3	C5	H14	109.757
C3	C5	H15	109.849	C4	C2	O6	123.323
C5	C3	O7	123.323	H8	C1	H9	110.787
H10	C4	H11	110.569	H10	C4	H12	109.495
H11	C4	H12	106.855	H13	C5	H14	110.569
H13	C5	H15	109.495	H14	C5	H15	106.855

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: B3LYPultrafine/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

Number	Element	Mulliken
1	C	-0.414
2	C	0.440
3	C	0.440
4	C	-0.531
5	C	-0.531
6	O	-0.426
7	O	-0.426
8	H	0.174
9	H	0.174
10	H	0.181
11	H	0.194
12	H	0.175
13	H	0.181
14	H	0.194
15	H	0.175

	x	y	z
x	9.027	-0.248	0.000
y	-0.248	9.138	0.000
z	0.000	0.000	6.791

<r²>	231.118
(<r²>)^1/2	15.203

All results from a given calculation for C5H8O2 (Acetylacetone)

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)