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	-345.465495
Energy at 298.15K	-345.474022
HF Energy	-345.117642
Nuclear repulsion energy	295.922566

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3190	3055	6.33
2	A	3138	3006	4.74
3	A	3098	2967	3.26
4	A	3061	2931	0.12
5	A	1797	1721	19.55
6	A	1466	1404	9.01
7	A	1463	1401	13.65
8	A	1448	1387	8.35
9	A	1383	1324	7.79
10	A	1275	1221	22.63
11	A	1139	1091	1.04
12	A	1075	1030	0.57
13	A	944	904	1.37
14	A	799	765	0.28
15	A	627	600	1.71
16	A	488	467	6.11
17	A	322	308	0.74
18	A	188	180	0.13
19	A	146	140	0.71
20	A	64	61	6.48
21	B	3190	3055	6.24
22	B	3175	3041	6.11
23	B	3138	3005	0.48
24	B	3061	2931	4.33
25	B	1774	1699	270.64
26	B	1463	1401	1.34
27	B	1453	1392	23.79
28	B	1382	1323	91.41
29	B	1253	1200	136.55
30	B	1197	1146	117.37
31	B	1063	1018	4.31
32	B	996	954	0.45
33	B	904	866	17.51
34	B	815	780	8.08
35	B	546	522	26.39
36	B	500	479	1.43
37	B	415	397	1.03
38	B	188	180	0.50
39	B	52	50	10.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.020
C2	0.000	1.231	0.105
C3	0.000	-1.231	0.105
C4	-1.362	1.748	-0.296
C5	1.362	-1.748	-0.296
O6	1.045	1.705	-0.302
O7	-1.045	-1.705	-0.302
H8	-0.906	-0.032	1.640
H9	0.906	0.032	1.640
H10	-1.263	2.512	-1.077
H11	-1.985	0.909	-0.643
H12	-1.864	2.179	0.585
H13	1.263	-2.512	-1.077
H14	1.985	-0.909	-0.643
H15	1.864	-2.179	0.585

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5339	1.5339	2.5773	2.5773	2.3976	2.3976	1.0981	1.0981	3.5078	2.7446	2.9005	3.5078	2.7446	2.9005
C2	1.5339		2.4616	1.5107	3.2997	1.2177	3.1427	2.1844	2.1481	2.1527	2.1455	2.1459	4.1231	3.0127	3.9157
C3	1.5339	2.4616		3.2997	1.5107	3.1427	1.2177	2.1481	2.1844	4.1231	3.0127	3.9157	2.1527	2.1455	2.1459
C4	2.5773	1.5107	3.2997		4.4314	2.4070	3.4675	2.6692	3.4402	1.0968	1.1016	1.1023	5.0641	4.2867	5.1579
C5	2.5773	3.2997	1.5107	4.4314		3.4675	2.4070	3.4402	2.6692	5.0641	4.2867	5.1579	1.0968	1.1016	1.1023
O6	2.3976	1.2177	3.1427	2.4070	3.4675		3.9996	3.2551	2.5673	2.5650	3.1512	3.0782	4.2930	2.7983	4.0675
O7	2.3976	3.1427	1.2177	3.4675	2.4070	3.9996		2.5673	3.2551	4.2930	2.7983	4.0675	2.5650	3.1512	3.0782
H8	1.0981	2.1844	2.1481	2.6692	3.4402	3.2551	2.5673		1.8129	3.7392	2.6948	2.6306	4.2706	3.7866	3.6601
H9	1.0981	2.1481	2.1844	3.4402	2.6692	2.5673	3.2551	1.8129		4.2706	3.7866	3.6601	3.7392	2.6948	2.6306
H10	3.5078	2.1527	4.1231	1.0968	5.0641	2.5650	4.2930	3.7392	4.2706		1.8109	1.7985	5.6232	4.7368	5.8778
H11	2.7446	2.1455	3.0127	1.1016	4.2867	3.1512	2.7983	2.6948	3.7866	1.8109		1.7713	4.7368	4.3658	5.0850
H12	2.9005	2.1459	3.9157	1.1023	5.1579	3.0782	4.0675	2.6306	3.6601	1.7985	1.7713		5.8778	5.0850	5.7353
H13	3.5078	4.1231	2.1527	5.0641	1.0968	4.2930	2.5650	4.2706	3.7392	5.6232	4.7368	5.8778		1.8109	1.7985
H14	2.7446	3.0127	2.1455	4.2867	1.1016	2.7983	3.1512	3.7866	2.6948	4.7368	4.3658	5.0850	1.8109		1.7713
H15	2.9005	3.9157	2.1459	5.1579	1.1023	4.0675	3.0782	3.6601	2.6306	5.8778	5.0850	5.7353	1.7985	1.7713

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.670	C1	C2	O6	120.800
C1	C3	C5	115.670	C1	C3	O7	120.800
C2	C1	C3	106.720	C2	C1	H8	111.108
C2	C1	H9	108.269	C2	C4	H10	110.284
C2	C4	H11	109.433	C2	C4	H12	109.426
C3	C1	H8	108.269	C3	C1	H9	111.108
C3	C5	H13	110.284	C3	C5	H14	109.433
C3	C5	H15	109.426	C4	C2	O6	123.459
C5	C3	O7	123.459	H8	C1	H9	111.284
H10	C4	H11	110.918	H10	C4	H12	109.739
H11	C4	H12	106.974	H13	C5	H14	110.918
H13	C5	H15	109.739	H14	C5	H15	106.974

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: B2PLYP/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	0.005
2	C	0.014
3	C	0.014
4	C	-0.019
5	C	-0.019
6	O	-0.202
7	O	-0.202
8	H	0.037
9	H	0.037
10	H	0.048
11	H	0.063
12	H	0.056
13	H	0.048
14	H	0.063
15	H	0.056

	x	y	z
x	9.366	-0.444	0.000
y	-0.444	9.237	0.000
z	0.000	0.000	7.150

<r²>	229.648
(<r²>)^1/2	15.154

All results from a given calculation for C5H8O2 (Acetylacetone)

using model chemistry: B2PLYP/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)