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	-345.806008
Energy at 298.15K	-345.814421
HF Energy	-345.806008
Nuclear repulsion energy	295.550918

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3169	3044	7.49
2	A	3109	2987	6.31
3	A	3084	2963	2.90
4	A	3045	2926	0.38
5	A	1825	1753	19.73
6	A	1489	1430	10.98
7	A	1486	1428	10.69
8	A	1473	1415	5.80
9	A	1398	1343	5.71
10	A	1274	1224	27.38
11	A	1146	1101	1.92
12	A	1080	1037	0.83
13	A	940	903	1.22
14	A	787	756	0.18
15	A	625	600	1.43
16	A	485	466	6.42
17	A	322	309	0.80
18	A	176	169	0.16
19	A	143	138	0.94
20	A	60	58	7.28
21	B	3168	3044	8.15
22	B	3154	3030	6.58
23	B	3109	2987	0.87
24	B	3045	2926	3.08
25	B	1799	1728	297.92
26	B	1486	1428	0.91
27	B	1479	1421	22.62
28	B	1398	1343	85.46
29	B	1257	1208	106.48
30	B	1190	1144	181.79
31	B	1064	1022	7.40
32	B	1001	962	0.63
33	B	894	859	24.19
34	B	800	768	10.72
35	B	544	523	26.62
36	B	497	478	0.84
37	B	411	395	1.38
38	B	175	168	0.47
39	B	44	42	10.98

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	-1.359	1.764	-0.301
C5	1.359	-1.764	-0.301
O6	1.045	1.717	-0.292
O7	-1.045	-1.717	-0.292
H8	-0.899	-0.032	1.632
H9	0.899	0.032	1.632
H10	-1.253	2.532	-1.068
H11	-1.980	0.938	-0.664
H12	-1.870	2.185	0.573
H13	1.253	-2.532	-1.068
H14	1.980	-0.938	-0.664
H15	1.870	-2.185	0.573

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5369	1.5369	2.5852	2.5852	2.3965	2.3965	1.0923	1.0923	3.5086	2.7590	2.9092	3.5086	2.7590	2.9092
C2	1.5369		2.4791	1.5116	3.3212	1.2154	3.1609	2.1818	2.1451	2.1481	2.1452	2.1469	4.1436	3.0415	3.9297
C3	1.5369	2.4791		3.3212	1.5116	3.1609	1.2154	2.1451	2.1818	4.1436	3.0415	3.9297	2.1481	2.1452	2.1469
C4	2.5852	1.5116	3.3212		4.4528	2.4042	3.4950	2.6784	3.4401	1.0906	1.0957	1.0966	5.0856	4.3098	5.1748
C5	2.5852	3.3212	1.5116	4.4528		3.4950	2.4042	3.4401	2.6784	5.0856	4.3098	5.1748	1.0906	1.0957	1.0966
O6	2.3965	1.2154	3.1609	2.4042	3.4950		4.0203	3.2468	2.5619	2.5587	3.1459	3.0762	4.3246	2.8389	4.0809
O7	2.3965	3.1609	1.2154	3.4950	2.4042	4.0203		2.5619	3.2468	4.3246	2.8389	4.0809	2.5587	3.1459	3.0762
H8	1.0923	2.1818	2.1451	2.6784	3.4401	3.2468	2.5619		1.7994	3.7403	2.7172	2.6418	4.2628	3.7925	3.6638
H9	1.0923	2.1451	2.1818	3.4401	2.6784	2.5619	3.2468	1.7994		4.2628	3.7925	3.6638	3.7403	2.7172	2.6418
H10	3.5086	2.1481	4.1436	1.0906	5.0856	2.5587	4.3246	3.7403	4.2628		1.7984	1.7868	5.6504	4.7594	5.8901
H11	2.7590	2.1452	3.0415	1.0957	4.3098	3.1459	2.8389	2.7172	3.7925	1.7984		1.7605	4.7594	4.3812	5.1088
H12	2.9092	2.1469	3.9297	1.0966	5.1748	3.0762	4.0809	2.6418	3.6638	1.7868	1.7605		5.8901	5.1088	5.7514
H13	3.5086	4.1436	2.1481	5.0856	1.0906	4.3246	2.5587	4.2628	3.7403	5.6504	4.7594	5.8901		1.7984	1.7868
H14	2.7590	3.0415	2.1452	4.3098	1.0957	2.8389	3.1459	3.7925	2.7172	4.7594	4.3812	5.1088	1.7984		1.7605
H15	2.9092	3.9297	2.1469	5.1748	1.0966	4.0809	3.0762	3.6638	2.6418	5.8901	5.1088	5.7514	1.7868	1.7605

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.991	C1	C2	O6	120.636
C1	C3	C5	115.991	C1	C3	O7	120.636
C2	C1	C3	107.518	C2	C1	H8	111.032
C2	C1	H9	108.156	C2	C4	H10	110.223
C2	C4	H11	109.692	C2	C4	H12	109.775
C3	C1	H8	108.156	C3	C1	H9	111.032
C3	C5	H13	110.223	C3	C5	H14	109.692
C3	C5	H15	109.775	C4	C2	O6	123.312
C5	C3	O7	123.312	H8	C1	H9	110.906
H10	C4	H11	110.682	H10	C4	H12	109.564
H11	C4	H12	106.844	H13	C5	H14	110.682
H13	C5	H15	109.564	H14	C5	H15	106.844

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: B3LYP/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	-0.305
2	C	0.412
3	C	0.412
4	C	-0.389
5	C	-0.389
6	O	-0.428
7	O	-0.428
8	H	0.131
9	H	0.131
10	H	0.139
11	H	0.153
12	H	0.134
13	H	0.139
14	H	0.153
15	H	0.134

	x	y	z
x	9.109	-0.273	0.000
y	-0.273	9.214	0.000
z	0.000	0.000	6.869

<r²>	230.855
(<r²>)^1/2	15.194

All results from a given calculation for C5H8O2 (Acetylacetone)

using model chemistry: B3LYP/6-31G**

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)