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	-270.520008
Energy at 298.15K	-270.529680
HF Energy	-270.520008
Nuclear repulsion energy	236.039760

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3145	3145	3.11
2	A	3120	3120	14.72
3	A	3061	3061	20.90
4	A	3054	3054	1.59
5	A	1895	1895	261.11
6	A	1513	1513	2.35
7	A	1457	1457	0.19
8	A	1346	1346	0.01
9	A	1313	1313	3.16
10	A	1222	1222	0.11
11	A	1186	1186	0.22
12	A	1050	1050	0.70
13	A	962	962	0.32
14	A	918	918	0.64
15	A	823	823	0.81
16	A	719	719	0.77
17	A	564	564	5.72
18	A	243	243	0.09
19	B	3145	3145	11.17
20	B	3127	3127	23.58
21	B	3066	3066	30.47
22	B	3054	3054	3.57
23	B	1498	1498	6.89
24	B	1458	1458	23.21
25	B	1345	1345	1.82
26	B	1305	1305	12.20
27	B	1264	1264	4.11
28	B	1176	1176	35.69
29	B	1167	1167	36.52
30	B	984	984	13.18
31	B	928	928	0.99
32	B	851	851	10.53
33	B	584	584	2.88
34	B	479	479	6.28
35	B	457	457	3.44
36	B	105	105	4.87

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.121
C2	0.000	0.000	0.922
C3	0.000	1.239	0.028
C4	0.000	-1.239	0.028
C5	0.314	0.703	-1.371
C6	-0.314	-0.703	-1.371
H7	-1.010	1.663	0.069
H8	1.010	-1.663	0.069
H9	0.688	1.991	0.414
H10	-0.688	-1.991	0.414
H11	-0.069	1.337	-2.171
H12	0.069	-1.337	-2.171
H13	1.397	0.619	-1.502
H14	-1.397	-0.619	-1.502

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.1989	2.4322	2.4322	3.5761	3.5761	2.8276	2.8276	2.7111	2.7111	4.4961	4.4961	3.9323	3.9323
C2	1.1989		1.5280	1.5280	2.4192	2.4192	2.1242	2.1242	2.1668	2.1668	3.3705	3.3705	2.8658	2.8658
C3	2.4322	1.5280		2.4787	1.5310	2.4148	1.0958	3.0729	1.0898	3.3251	2.2028	3.3879	2.1629	2.7837
C4	2.4322	1.5280	2.4787		2.4148	1.5310	3.0729	1.0958	3.3251	1.0898	3.3879	2.2028	2.7837	2.1629
C5	3.5761	2.4192	1.5310	2.4148		1.5405	2.1786	2.8560	2.2328	3.3839	1.0898	2.2049	1.0941	2.1664
C6	3.5761	2.4192	2.4148	1.5310	1.5405		2.8560	2.1786	3.3839	2.2328	2.2049	1.0898	2.1664	1.0941
H7	2.8276	2.1242	1.0958	3.0729	2.1786	2.8560		3.8906	1.7640	3.6837	2.4515	3.8958	3.0577	2.7975
H8	2.8276	2.1242	3.0729	1.0958	2.8560	2.1786	3.8906		3.6837	1.7640	3.8958	2.4515	2.7975	3.0577
H9	2.7111	2.1668	1.0898	3.3251	2.2328	3.3839	1.7640	3.6837		4.2129	2.7725	4.2590	2.4608	3.8516
H10	2.7111	2.1668	3.3251	1.0898	3.3839	2.2328	3.6837	1.7640	4.2129		4.2590	2.7725	3.8516	2.4608
H11	4.4961	3.3705	2.2028	3.3879	1.0898	2.2049	2.4515	3.8958	2.7725	4.2590		2.6767	1.7637	2.4568
H12	4.4961	3.3705	3.3879	2.2028	2.2049	1.0898	3.8958	2.4515	4.2590	2.7725	2.6767		2.4568	1.7637
H13	3.9323	2.8658	2.1629	2.7837	1.0941	2.1664	3.0577	2.7975	2.4608	3.8516	1.7637	2.4568		3.0560
H14	3.9323	2.8658	2.7837	2.1629	2.1664	1.0941	2.7975	3.0577	3.8516	2.4608	2.4568	1.7637	3.0560

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.801	O1	C2	C4	125.801
C2	C3	C5	104.525	C2	C3	H7	106.951
C2	C3	H9	110.615	C2	C4	C6	104.525
C2	C4	H8	106.951	C2	C4	H10	110.615
C3	C2	C4	108.398	C3	C5	C6	103.659
C3	C5	H11	113.311	C3	C5	H13	109.837
C4	C6	C5	103.659	C4	C6	H12	113.311
C4	C6	H14	109.837	C5	C3	H7	110.979
C5	C3	H9	115.822	C5	C6	H12	112.793
C5	C6	H14	109.459	C6	C4	H8	110.979
C6	C4	H10	115.822	C6	C5	H11	112.793
C6	C5	H13	109.459	H7	C3	H9	107.624
H8	C4	H10	107.624	H11	C5	H13	107.721
H12	C6	H14	107.721

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: M06-2X/6-311G**

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	O	-0.317
2	C	0.255
3	C	-0.329
4	C	-0.329
5	C	-0.313
6	C	-0.313
7	H	0.179
8	H	0.179
9	H	0.177
10	H	0.177
11	H	0.159
12	H	0.159
13	H	0.158
14	H	0.158

	x	y	z
x	6.668	0.076	0.000
y	0.076	8.262	0.000
z	0.000	0.000	8.861

<r²>	152.174
(<r²>)^1/2	12.336

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: M06-2X/6-311G**

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)