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	-345.385497
Energy at 298.15K	-345.393774
HF Energy	-345.385497
Nuclear repulsion energy	294.868117

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3114	3071	6.38
2	A	3051	3009	3.59
3	A	3022	2980	2.08
4	A	2982	2941	0.15
5	A	1766	1742	16.24
6	A	1436	1417	11.63
7	A	1433	1413	10.90
8	A	1419	1399	7.30
9	A	1341	1322	7.91
10	A	1233	1216	26.18
11	A	1103	1088	1.76
12	A	1036	1022	0.88
13	A	908	895	0.84
14	A	769	758	0.22
15	A	605	596	1.95
16	A	470	464	4.41
17	A	316	311	0.88
18	A	176	174	0.35
19	A	138	136	0.61
20	A	68	67	6.61
21	B	3114	3071	5.97
22	B	3098	3056	5.02
23	B	3051	3009	0.09
24	B	2981	2940	3.07
25	B	1738	1714	286.60
26	B	1433	1414	1.59
27	B	1428	1408	23.52
28	B	1340	1321	103.22
29	B	1188	1172	127.07
30	B	1148	1132	193.63
31	B	1023	1009	10.55
32	B	960	947	1.16
33	B	862	850	30.58
34	B	786	775	15.88
35	B	527	520	25.33
36	B	482	475	0.63
37	B	401	395	1.24
38	B	177	174	0.77
39	B	46	45	9.81

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.027
C2	0.000	1.238	0.109
C3	0.000	-1.238	0.109
C4	-1.367	1.733	-0.312
C5	1.367	-1.733	-0.312
O6	1.051	1.725	-0.289
O7	-1.051	-1.725	-0.289
H8	-0.908	-0.031	1.648
H9	0.908	0.031	1.648
H10	-1.274	2.493	-1.098
H11	-1.975	0.879	-0.660
H12	-1.895	2.161	0.558
H13	1.274	-2.493	-1.098
H14	1.975	-0.879	-0.660
H15	1.895	-2.161	0.558

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5407	1.5407	2.5810	2.5810	2.4111	2.4111	1.1001	1.1001	3.5150	2.7421	2.9127	3.5150	2.7421	2.9127
C2	1.5407		2.4752	1.5135	3.2966	1.2253	3.1690	2.1911	2.1554	2.1582	2.1495	2.1558	4.1232	2.9957	3.9175
C3	1.5407	2.4752		3.2966	1.5135	3.1690	1.2253	2.1554	2.1911	4.1232	2.9957	3.9175	2.1582	2.1495	2.1558
C4	2.5810	1.5135	3.2966		4.4139	2.4183	3.4725	2.6760	3.4505	1.0981	1.1041	1.1041	5.0452	4.2560	5.1539
C5	2.5810	3.2966	1.5135	4.4139		3.4725	2.4183	3.4505	2.6760	5.0452	4.2560	5.1539	1.0981	1.1041	1.1041
O6	2.4111	1.2253	3.1690	2.4183	3.4725		4.0407	3.2670	2.5771	2.5791	3.1640	3.0967	4.3014	2.7886	4.0666
O7	2.4111	3.1690	1.2253	3.4725	2.4183	4.0407		2.5771	3.2670	4.3014	2.7886	4.0666	2.5791	3.1640	3.0967
H8	1.1001	2.1911	2.1554	2.6760	3.4505	3.2670	2.5771		1.8161	3.7479	2.7008	2.6403	4.2849	3.7886	3.6852
H9	1.1001	2.1554	2.1911	3.4505	2.6760	2.5771	3.2670	1.8161		4.2849	3.7886	3.6852	3.7479	2.7008	2.6403
H10	3.5150	2.1582	4.1232	1.0981	5.0452	2.5791	4.3014	3.7479	4.2849		1.8132	1.7994	5.6004	4.7039	5.8699
H11	2.7421	2.1495	2.9957	1.1041	4.2560	3.1640	2.7886	2.7008	3.7886	1.8132		1.7701	4.7039	4.3240	5.0705
H12	2.9127	2.1558	3.9175	1.1041	5.1539	3.0967	4.0666	2.6403	3.6852	1.7994	1.7701		5.8699	5.0705	5.7495
H13	3.5150	4.1232	2.1582	5.0452	1.0981	4.3014	2.5791	4.2849	3.7479	5.6004	4.7039	5.8699		1.8132	1.7994
H14	2.7421	2.9957	2.1495	4.2560	1.1041	2.7886	3.1640	3.7886	2.7008	4.7039	4.3240	5.0705	1.8132		1.7701
H15	2.9127	3.9175	2.1558	5.1539	1.1041	4.0666	3.0967	3.6852	2.6403	5.8699	5.0705	5.7495	1.7994	1.7701

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.357	C1	C2	O6	120.887
C1	C3	C5	115.357	C1	C3	O7	120.887
C2	C1	C3	106.889	C2	C1	H8	111.043
C2	C1	H9	108.260	C2	C4	H10	110.451
C2	C4	H11	109.413	C2	C4	H12	109.901
C3	C1	H8	108.260	C3	C1	H9	111.043
C3	C5	H13	110.451	C3	C5	H14	109.413
C3	C5	H15	109.901	C4	C2	O6	123.662
C5	C3	O7	123.662	H8	C1	H9	111.268
H10	C4	H11	110.848	H10	C4	H12	109.588
H11	C4	H12	106.562	H13	C5	H14	110.848
H13	C5	H15	109.588	H14	C5	H15	106.562

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: PBEPBEultrafine/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	-0.342
2	C	0.383
3	C	0.383
4	C	-0.435
5	C	-0.435
6	O	-0.395
7	O	-0.395
8	H	0.146
9	H	0.146
10	H	0.154
11	H	0.167
12	H	0.151
13	H	0.154
14	H	0.167
15	H	0.151

	x	y	z
x	9.487	-0.413	0.000
y	-0.413	10.078	0.000
z	0.000	0.000	7.085

<r²>	230.193
(<r²>)^1/2	15.172

All results from a given calculation for C5H8O2 (Acetylacetone)

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

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)