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	-341.215662
Energy at 298.15K
HF Energy	-341.215662
Nuclear repulsion energy	289.189859

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3535	3122	0.02
2	A	3506	3096	0.29
3	A	3383	2987	0.73
4	A	3342	2951	0.38
5	A	1908	1685	1.55
6	A	1661	1467	0.05
7	A	1657	1463	9.62
8	A	1625	1435	2.43
9	A	1533	1354	2.91
10	A	1334	1178	28.93
11	A	1218	1076	10.49
12	A	1121	990	2.17
13	A	1027	907	0.04
14	A	818	722	0.05
15	A	628	554	1.05
16	A	462	408	3.81
17	A	322	284	0.30
18	A	154	136	0.09
19	A	117	103	0.31
20	A	41	36	2.76
21	B	3535	3122	1.10
22	B	3513	3102	0.27
23	B	3506	3096	0.63
24	B	3342	2951	2.90
25	B	1888	1667	76.64
26	B	1661	1466	14.13
27	B	1657	1463	3.51
28	B	1534	1354	20.31
29	B	1360	1201	49.98
30	B	1255	1108	196.33
31	B	1124	992	9.12
32	B	1071	946	0.28
33	B	961	849	6.29
34	B	847	748	2.40
35	B	523	462	15.58
36	B	492	434	0.79
37	B	388	343	0.89
38	B	134	119	0.17
39	B	27i	24i	3.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.008
C2	0.000	1.281	0.112
C3	0.000	-1.281	0.112
C4	-1.404	1.695	-0.397
C5	1.404	-1.695	-0.397
O6	1.045	1.893	-0.177
O7	-1.045	-1.893	-0.177
H8	-0.899	-0.002	1.640
H9	0.899	0.002	1.640
H10	-1.322	2.509	-1.126
H11	-1.902	0.833	-0.862
H12	-2.022	2.029	0.447
H13	1.322	-2.509	-1.126
H14	1.902	-0.833	-0.862
H15	2.022	-2.029	0.447

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5635	1.5635	2.6114	2.6114	2.4660	2.4660	1.0988	1.0988	3.5500	2.7943	2.9191	3.5500	2.7943	2.9191
C2	1.5635		2.5620	1.5496	3.3297	1.2451	3.3544	2.1882	2.1860	2.1887	2.1830	2.1818	4.2011	3.0060	3.8934
C3	1.5635	2.5620		3.3297	1.5496	3.3544	1.2451	2.1860	2.1882	4.2011	3.0060	3.8934	2.1887	2.1830	2.1818
C4	2.6114	1.5496	3.3297		4.4017	2.4667	3.6130	2.6987	3.5100	1.0962	1.0982	1.0986	5.0636	4.1876	5.1302
C5	2.6114	3.3297	1.5496	4.4017		3.6130	2.4667	3.5100	2.6987	5.0636	4.1876	5.1302	1.0962	1.0982	1.0986
O6	2.4660	1.2451	3.3544	2.4667	3.6130		4.3252	3.2667	2.6264	2.6239	3.2057	3.1327	4.5126	2.9391	4.0903
O7	2.4660	3.3544	1.2451	3.6130	2.4667	4.3252		2.6264	3.2667	4.5126	2.9391	4.0903	2.6239	3.2057	3.1327
H8	1.0988	2.1882	2.1860	2.6987	3.5100	3.2667	2.6264		1.7987	3.7598	2.8211	2.6092	4.3444	3.8464	3.7505
H9	1.0988	2.1860	2.1882	3.5100	2.6987	2.6264	3.2667	1.7987		4.3444	3.8464	3.7505	3.7598	2.8211	2.6092
H10	3.5500	2.1887	4.2011	1.0962	5.0636	2.6239	4.5126	3.7598	4.3444		1.7932	1.7878	5.6729	4.6518	5.8531
H11	2.7943	2.1830	3.0060	1.0982	4.1876	3.2057	2.9391	2.8211	3.8464	1.7932		1.7768	4.6518	4.1530	5.0303
H12	2.9191	2.1818	3.8934	1.0986	5.1302	3.1327	4.0903	2.6092	3.7505	1.7878	1.7768		5.8531	5.0303	5.7293
H13	3.5500	4.2011	2.1887	5.0636	1.0962	4.5126	2.6239	4.3444	3.7598	5.6729	4.6518	5.8531		1.7932	1.7878
H14	2.7943	3.0060	2.1830	4.1876	1.0982	2.9391	3.2057	3.8464	2.8211	4.6518	4.1530	5.0303	1.7932		1.7768
H15	2.9191	3.8934	2.1818	5.1302	1.0986	4.0903	3.1327	3.7505	2.6092	5.8531	5.0303	5.7293	1.7878	1.7768

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	114.038	C1	C2	O6	122.401
C1	C3	C5	114.038	C1	C3	O7	122.401
C2	C1	C3	110.036	C2	C1	H8	109.316
C2	C1	H9	109.147	C2	C4	H10	110.465
C2	C4	H11	109.890	C2	C4	H12	109.784
C3	C1	H8	109.147	C3	C1	H9	109.316
C3	C5	H13	110.465	C3	C5	H14	109.890
C3	C5	H15	109.784	C4	C2	O6	123.553
C5	C3	O7	123.553	H8	C1	H9	109.868
H10	C4	H11	109.601	H10	C4	H12	109.095
H11	C4	H12	107.960	H13	C5	H14	109.601
H13	C5	H15	109.095	H14	C5	H15	107.960

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: B1B95/STO-3G

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	-0.187
2	C	0.163
3	C	0.163
4	C	-0.253
5	C	-0.253
6	O	-0.184
7	O	-0.184
8	H	0.091
9	H	0.091
10	H	0.092
11	H	0.094
12	H	0.091
13	H	0.092
14	H	0.094
15	H	0.091

	x	y	z
x	5.223	0.348	0.000
y	0.348	5.427	0.000
z	0.000	0.000	3.458

<r²>	238.635
(<r²>)^1/2	15.448

All results from a given calculation for C5H8O2 (Acetylacetone)

using model chemistry: B1B95/STO-3G

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)