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	-270.673681
Energy at 298.15K	-270.683292
HF Energy	-270.673681
Nuclear repulsion energy	235.506463

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3099	2996	5.92
2	A	3086	2983	24.96
3	A	3030	2929	24.23
4	A	3022	2922	1.51
5	A	1818	1757	240.16
6	A	1513	1462	1.63
7	A	1454	1405	0.02
8	A	1342	1298	0.13
9	A	1308	1265	1.64
10	A	1222	1182	0.08
11	A	1174	1135	0.52
12	A	1031	997	0.53
13	A	965	932	0.12
14	A	894	864	0.38
15	A	809	782	2.01
16	A	708	684	1.34
17	A	569	550	5.23
18	A	229	221	0.11
19	B	3100	2996	25.25
20	B	3090	2987	31.81
21	B	3037	2936	41.72
22	B	3023	2922	5.73
23	B	1500	1450	4.34
24	B	1453	1404	19.32
25	B	1347	1302	2.63
26	B	1299	1256	5.00
27	B	1256	1214	1.29
28	B	1169	1130	2.25
29	B	1147	1109	76.69
30	B	969	936	10.08
31	B	926	895	0.92
32	B	842	814	10.63
33	B	589	570	2.59
34	B	472	457	4.65
35	B	452	437	3.40
36	B	96	93	4.91

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.130
C2	0.000	0.000	0.926
C3	0.000	1.239	0.031
C4	0.000	-1.239	0.031
C5	0.294	0.713	-1.378
C6	-0.294	-0.713	-1.378
H7	-1.002	1.677	0.089
H8	1.002	-1.677	0.089
H9	0.696	1.988	0.407
H10	-0.696	-1.988	0.407
H11	-0.123	1.339	-2.166
H12	0.123	-1.339	-2.166
H13	1.374	0.667	-1.540
H14	-1.374	-0.667	-1.540

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2041	2.4373	2.4373	3.5920	3.5920	2.8245	2.8245	2.7209	2.7209	4.5012	4.5012	3.9750	3.9750
C2	1.2041		1.5285	1.5285	2.4298	2.4298	2.1247	2.1247	2.1689	2.1689	3.3713	3.3713	2.9004	2.9004
C3	2.4373	1.5285		2.4789	1.5329	2.4263	1.0947	3.0839	1.0888	3.3226	2.2029	3.3896	2.1644	2.8267
C4	2.4373	1.5285	2.4789		2.4263	1.5329	3.0839	1.0947	3.3226	1.0888	3.3896	2.2029	2.8267	2.1644
C5	3.5920	2.4298	1.5329	2.4263		1.5435	2.1823	2.8926	2.2299	3.3859	1.0889	2.2047	1.0926	2.1711
C6	3.5920	2.4298	2.4263	1.5329	1.5435		2.8926	2.1823	3.3859	2.2299	2.2047	1.0889	2.1711	1.0926
H7	2.8245	2.1247	1.0947	3.0839	2.1823	2.8926		3.9063	1.7553	3.6907	2.4441	3.9300	3.0529	2.8783
H8	2.8245	2.1247	3.0839	1.0947	2.8926	2.1823	3.9063		3.6907	1.7553	3.9300	2.4441	2.8783	3.0529
H9	2.7209	2.1689	1.0888	3.3226	2.2299	3.3859	1.7553	3.6907		4.2120	2.7772	4.2441	2.4487	3.8886
H10	2.7209	2.1689	3.3226	1.0888	3.3859	2.2299	3.6907	1.7553	4.2120		4.2441	2.7772	3.8886	2.4487
H11	4.5012	3.3713	2.2029	3.3896	1.0889	2.2047	2.4441	3.9300	2.7772	4.2441		2.6886	1.7563	2.4447
H12	4.5012	3.3713	3.3896	2.2029	2.2047	1.0889	3.9300	2.4441	4.2441	2.7772	2.6886		2.4447	1.7563
H13	3.9750	2.9004	2.1644	2.8267	1.0926	2.1711	3.0529	2.8783	2.4487	3.8886	1.7563	2.4447		3.0541
H14	3.9750	2.9004	2.8267	2.1644	2.1711	1.0926	2.8783	3.0529	3.8886	2.4487	2.4447	1.7563	3.0541

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.818	O1	C2	C4	125.818
C2	C3	C5	105.060	C2	C3	H7	107.014
C2	C3	H9	110.804	C2	C4	C6	105.060
C2	C4	H8	107.014	C2	C4	H10	110.804
C3	C2	C4	108.363	C3	C5	C6	104.122
C3	C5	H11	113.232	C3	C5	H13	109.917
C4	C6	C5	104.122	C4	C6	H12	113.232
C4	C6	H14	109.917	C5	C3	H7	111.205
C5	C3	H9	115.498	C5	C6	H12	112.611
C5	C6	H14	109.709	C6	C4	H8	111.205
C6	C4	H10	115.498	C6	C5	H11	112.611
C6	C5	H13	109.709	H7	C3	H9	106.998
H8	C4	H10	106.998	H11	C5	H13	107.236
H12	C6	H14	107.236

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: B3LYPultrafine/cc-pVTZ

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	-0.267
2	C	0.200
3	C	-0.194
4	C	-0.194
5	C	-0.177
6	C	-0.177
7	H	0.106
8	H	0.106
9	H	0.110
10	H	0.110
11	H	0.098
12	H	0.098
13	H	0.090
14	H	0.090

	x	y	z
x	7.148	0.092	0.000
y	0.092	8.930	0.000
z	0.000	0.000	9.520

<r²>	153.166
(<r²>)^1/2	12.376

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)