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	-345.645028
Energy at 298.15K	-345.653497
HF Energy	-345.645028
Nuclear repulsion energy	297.924709

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3206	3047	4.89
2	A	3145	2989	2.81
3	A	3116	2962	1.22
4	A	3071	2919	0.39
5	A	1889	1796	21.46
6	A	1489	1416	21.24
7	A	1487	1413	2.69
8	A	1472	1399	10.20
9	A	1403	1334	10.95
10	A	1288	1225	25.29
11	A	1152	1095	1.18
12	A	1084	1031	0.47
13	A	952	905	0.53
14	A	810	769	0.16
15	A	630	599	1.33
16	A	497	472	7.84
17	A	325	308	0.86
18	A	181	172	0.17
19	A	138	132	0.84
20	A	66	62	7.24
21	B	3206	3047	3.90
22	B	3193	3034	3.52
23	B	3145	2989	0.32
24	B	3071	2919	1.48
25	B	1865	1773	317.86
26	B	1488	1414	1.92
27	B	1481	1408	21.09
28	B	1402	1332	110.51
29	B	1272	1209	153.07
30	B	1206	1146	105.67
31	B	1068	1015	2.59
32	B	1002	952	0.81
33	B	909	864	10.83
34	B	821	780	6.95
35	B	552	524	27.14
36	B	500	475	1.33
37	B	418	397	1.33
38	B	182	173	0.49
39	B	32	31	12.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.037
C2	0.000	1.218	0.112
C3	0.000	-1.218	0.112
C4	-1.357	1.711	-0.320
C5	1.357	-1.711	-0.320
O6	1.041	1.689	-0.285
O7	-1.041	-1.689	-0.285
H8	-0.902	-0.030	1.651
H9	0.902	0.030	1.651
H10	-1.251	2.456	-1.109
H11	-1.957	0.862	-0.662
H12	-1.877	2.150	0.537
H13	1.251	-2.456	-1.109
H14	1.957	-0.862	-0.662
H15	1.877	-2.150	0.537

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5291	1.5291	2.5713	2.5713	2.3838	2.3838	1.0916	1.0916	3.4923	2.7311	2.8972	3.4923	2.7311	2.8972
C2	1.5291		2.4354	1.5071	3.2568	1.2093	3.1130	2.1767	2.1428	2.1415	2.1344	2.1382	4.0677	2.9585	3.8787
C3	1.5291	2.4354		3.2568	1.5071	3.1130	1.2093	2.1428	2.1767	4.0677	2.9585	3.8787	2.1415	2.1344	2.1382
C4	2.5713	1.5071	3.2568		4.3677	2.3977	3.4155	2.6691	3.4372	1.0892	1.0949	1.0948	4.9781	4.2092	5.1088
C5	2.5713	3.2568	1.5071	4.3677		3.4155	2.3977	3.4372	2.6691	4.9781	4.2092	5.1088	1.0892	1.0949	1.0948
O6	2.3838	1.2093	3.1130	2.3977	3.4155		3.9682	3.2366	2.5529	2.5525	3.1325	3.0656	4.2312	2.7368	4.0143
O7	2.3838	3.1130	1.2093	3.4155	2.3977	3.9682		2.5529	3.2366	4.2312	2.7368	4.0143	2.5525	3.1325	3.0656
H8	1.0916	2.1767	2.1428	2.6691	3.4372	3.2366	2.5529		1.8053	3.7300	2.6939	2.6347	4.2580	3.7703	3.6681
H9	1.0916	2.1428	2.1767	3.4372	2.6691	2.5529	3.2366	1.8053		4.2580	3.7703	3.6681	3.7300	2.6939	2.6347
H10	3.4923	2.1415	4.0677	1.0892	4.9781	2.5525	4.2312	3.7300	4.2580		1.7996	1.7874	5.5112	4.6358	5.8051
H11	2.7311	2.1344	2.9585	1.0949	4.2092	3.1325	2.7368	2.6939	3.7703	1.7996		1.7621	4.6358	4.2765	5.0205
H12	2.8972	2.1382	3.8787	1.0948	5.1088	3.0656	4.0143	2.6347	3.6681	1.7874	1.7621		5.8051	5.0205	5.7076
H13	3.4923	4.0677	2.1415	4.9781	1.0892	4.2312	2.5525	4.2580	3.7300	5.5112	4.6358	5.8051		1.7996	1.7874
H14	2.7311	2.9585	2.1344	4.2092	1.0949	2.7368	3.1325	3.7703	2.6939	4.6358	4.2765	5.0205	1.7996		1.7621
H15	2.8972	3.8787	2.1382	5.1088	1.0948	4.0143	3.0656	3.6681	2.6347	5.8051	5.0205	5.7076	1.7874	1.7621

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.743	C1	C2	O6	120.591
C1	C3	C5	115.743	C1	C3	O7	120.591
C2	C1	C3	105.566	C2	C1	H8	111.225
C2	C1	H9	108.551	C2	C4	H10	110.096
C2	C4	H11	109.201	C2	C4	H12	109.507
C3	C1	H8	108.551	C3	C1	H9	111.225
C3	C5	H13	110.096	C3	C5	H14	109.201
C3	C5	H15	109.507	C4	C2	O6	123.560
C5	C3	O7	123.560	H8	C1	H9	111.572
H10	C4	H11	110.961	H10	C4	H12	109.847
H11	C4	H12	107.172	H13	C5	H14	110.961
H13	C5	H15	109.847	H14	C5	H15	107.172

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: M06-2X/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	-0.354
2	C	0.403
3	C	0.403
4	C	-0.435
5	C	-0.435
6	O	-0.431
7	O	-0.431
8	H	0.156
9	H	0.156
10	H	0.161
11	H	0.170
12	H	0.153
13	H	0.161
14	H	0.170
15	H	0.153

	x	y	z
x	9.001	-0.186	0.000
y	-0.186	8.757	0.000
z	0.000	0.000	6.902

<r²>	225.481
(<r²>)^1/2	15.016

All results from a given calculation for C5H8O2 (Acetylacetone)

using model chemistry: M06-2X/6-31G**

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)