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	-269.858174
Energy at 298.15K	-269.867793
HF Energy	-268.897348
Nuclear repulsion energy	233.851021

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3128	3030	4.37
2	A	3110	3013	24.87
3	A	3046	2951	16.34
4	A	3043	2948	8.01
5	A	1794	1737	215.79
6	A	1504	1457	0.72
7	A	1451	1406	0.03
8	A	1341	1299	0.55
9	A	1307	1266	0.13
10	A	1223	1185	0.01
11	A	1176	1140	0.81
12	A	1037	1005	0.63
13	A	962	932	0.02
14	A	909	881	0.24
15	A	824	798	1.35
16	A	714	692	0.73
17	A	561	544	4.47
18	A	243	236	0.10
19	B	3129	3031	26.59
20	B	3115	3017	35.35
21	B	3048	2953	40.65
22	B	3044	2949	10.08
23	B	1489	1442	3.49
24	B	1452	1406	15.16
25	B	1338	1296	2.59
26	B	1303	1262	10.78
27	B	1253	1214	3.68
28	B	1183	1146	47.53
29	B	1161	1125	0.96
30	B	971	941	7.74
31	B	917	889	0.30
32	B	849	823	6.59
33	B	576	558	1.80
34	B	466	452	8.10
35	B	443	429	2.81
36	B	94	91	4.83

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.145
C2	0.000	0.000	0.925
C3	0.000	1.250	0.028
C4	0.000	-1.250	0.028
C5	0.318	0.707	-1.383
C6	-0.318	-0.707	-1.383
H7	-1.020	1.678	0.066
H8	1.020	-1.678	0.066
H9	0.699	2.008	0.413
H10	-0.699	-2.008	0.413
H11	-0.066	1.349	-2.192
H12	0.066	-1.349	-2.192
H13	1.413	0.620	-1.513
H14	-1.413	-0.620	-1.513

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2198	2.4579	2.4579	3.6114	3.6114	2.8593	2.8593	2.7415	2.7415	4.5417	4.5417	3.9694	3.9694
C2	1.2198		1.5381	1.5381	2.4343	2.4343	2.1430	2.1430	2.1865	2.1865	3.3965	3.3965	2.8848	2.8848
C3	2.4579	1.5381		2.4990	1.5442	2.4332	1.1066	3.1001	1.1009	3.3536	2.2229	3.4179	2.1831	2.8044
C4	2.4579	1.5381	2.4990		2.4332	1.5442	3.1001	1.1066	3.3536	1.1009	3.4179	2.2229	2.8044	2.1831
C5	3.6114	2.4343	1.5442	2.4332		1.5516	2.1977	2.8774	2.2497	3.4107	1.1018	2.2240	1.1057	2.1855
C6	3.6114	2.4343	2.4332	1.5442	1.5516		2.8774	2.1977	3.4107	2.2497	2.2240	1.1018	2.1855	1.1057
H7	2.8593	2.1430	1.1066	3.1001	2.1977	2.8774		3.9267	1.7841	3.7158	2.4726	3.9288	3.0867	2.8154
H8	2.8593	2.1430	3.1001	1.1066	2.8774	2.1977	3.9267		3.7158	1.7841	3.9288	2.4726	2.8154	3.0867
H9	2.7415	2.1865	1.1009	3.3536	2.2497	3.4107	1.7841	3.7158		4.2517	2.7940	4.2957	2.4790	3.8825
H10	2.7415	2.1865	3.3536	1.1009	3.4107	2.2497	3.7158	1.7841	4.2517		4.2957	2.7940	3.8825	2.4790
H11	4.5417	3.3965	2.2229	3.4179	1.1018	2.2240	2.4726	3.9288	2.7940	4.2957		2.7007	1.7833	2.4799
H12	4.5417	3.3965	3.4179	2.2229	2.2240	1.1018	3.9288	2.4726	4.2957	2.7940	2.7007		2.4799	1.7833
H13	3.9694	2.8848	2.1831	2.8044	1.1057	2.1855	3.0867	2.8154	2.4790	3.8825	1.7833	2.4799		3.0858
H14	3.9694	2.8848	2.8044	2.1831	2.1855	1.1057	2.8154	3.0867	3.8825	2.4790	2.4799	1.7833	3.0858

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.671	O1	C2	C4	125.671
C2	C3	C5	104.327	C2	C3	H7	107.127
C2	C3	H9	110.810	C2	C4	C6	104.327
C2	C4	H8	107.127	C2	C4	H10	110.810
C3	C2	C4	108.659	C3	C5	C6	103.619
C3	C5	H11	113.237	C3	C5	H13	109.842
C4	C6	C5	103.619	C4	C6	H12	113.237
C4	C6	H14	109.842	C5	C3	H7	110.927
C5	C3	H9	115.512	C5	C6	H12	112.796
C5	C6	H14	109.517	C6	C4	H8	110.927
C6	C4	H10	115.512	C6	C5	H11	112.796
C6	C5	H13	109.517	H7	C3	H9	107.841
H8	C4	H10	107.841	H11	C5	H13	107.771
H12	C6	H14	107.771

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: QCISD/aug-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

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: QCISD/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)