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	-270.648440
Energy at 298.15K	-270.658009
HF Energy	-270.648440
Nuclear repulsion energy	235.059689

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3105	2991	8.13
2	A	3091	2977	32.99
3	A	3034	2922	28.79
4	A	3026	2915	4.45
5	A	1808	1742	235.34
6	A	1530	1474	1.34
7	A	1473	1419	0.05
8	A	1351	1302	0.51
9	A	1314	1266	1.12
10	A	1230	1185	0.08
11	A	1178	1135	0.49
12	A	1037	998	0.88
13	A	964	928	0.27
14	A	900	867	0.36
15	A	809	779	1.08
16	A	706	680	1.12
17	A	557	537	5.28
18	A	229	221	0.15
19	B	3106	2992	43.11
20	B	3096	2982	46.02
21	B	3039	2927	50.99
22	B	3026	2914	12.21
23	B	1517	1461	4.94
24	B	1473	1419	18.75
25	B	1348	1299	2.87
26	B	1308	1260	4.76
27	B	1260	1214	2.24
28	B	1173	1130	2.01
29	B	1146	1104	77.41
30	B	972	937	11.58
31	B	923	889	0.58
32	B	842	811	11.66
33	B	575	554	2.30
34	B	465	448	4.74
35	B	444	427	3.20
36	B	102	98	4.73

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.135
C2	0.000	0.000	0.927
C3	0.000	1.242	0.028
C4	0.000	-1.242	0.028
C5	0.307	0.709	-1.378
C6	-0.307	-0.709	-1.378
H7	-1.008	1.674	0.073
H8	1.008	-1.674	0.073
H9	0.689	1.999	0.408
H10	-0.689	-1.999	0.408
H11	-0.089	1.341	-2.176
H12	0.089	-1.341	-2.176
H13	1.392	0.640	-1.523
H14	-1.392	-0.640	-1.523

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2088	2.4461	2.4461	3.5978	3.5978	2.8417	2.8417	2.7304	2.7304	4.5161	4.5161	3.9663	3.9663
C2	1.2088		1.5328	1.5328	2.4311	2.4311	2.1329	2.1329	2.1769	2.1769	3.3813	3.3813	2.8893	2.8893
C3	2.4461	1.5328		2.4832	1.5349	2.4240	1.0980	3.0856	1.0919	3.3345	2.2081	3.3961	2.1687	2.8078
C4	2.4461	1.5328	2.4832		2.4240	1.5349	3.0856	1.0980	3.3345	1.0919	3.3961	2.2081	2.8078	2.1687
C5	3.5978	2.4311	1.5349	2.4240		1.5450	2.1836	2.8767	2.2360	3.3931	1.0923	2.2100	1.0959	2.1742
C6	3.5978	2.4311	2.4240	1.5349	1.5450		2.8767	2.1836	3.3931	2.2360	2.2100	1.0923	2.1742	1.0959
H7	2.8417	2.1329	1.0980	3.0856	2.1836	2.8767		3.9088	1.7602	3.7021	2.4520	3.9181	3.0616	2.8374
H8	2.8417	2.1329	3.0856	1.0980	2.8767	2.1836	3.9088		3.7021	1.7602	3.9181	2.4520	2.8374	3.0616
H9	2.7304	2.1769	1.0919	3.3345	2.2360	3.3931	1.7602	3.7021		4.2283	2.7777	4.2647	2.4631	3.8758
H10	2.7304	2.1769	3.3345	1.0919	3.3931	2.2360	3.7021	1.7602	4.2283		4.2647	2.7777	3.8758	2.4631
H11	4.5161	3.3813	2.2081	3.3961	1.0923	2.2100	2.4520	3.9181	2.7777	4.2647		2.6872	1.7635	2.4589
H12	4.5161	3.3813	3.3961	2.2081	2.2100	1.0923	3.9181	2.4520	4.2647	2.7777	2.6872		2.4589	1.7635
H13	3.9663	2.8893	2.1687	2.8078	1.0959	2.1742	3.0616	2.8374	2.4631	3.8758	1.7635	2.4589		3.0636
H14	3.9663	2.8893	2.8078	2.1687	2.1742	1.0959	2.8374	3.0616	3.8758	2.4631	2.4589	1.7635	3.0636

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.902	O1	C2	C4	125.902
C2	C3	C5	104.836	C2	C3	H7	107.180
C2	C3	H9	110.956	C2	C4	C6	104.836
C2	C4	H8	107.180	C2	C4	H10	110.956
C3	C2	C4	108.195	C3	C5	C6	103.818
C3	C5	H11	113.304	C3	C5	H13	109.923
C4	C6	C5	103.818	C4	C6	H12	113.304
C4	C6	H14	109.923	C5	C3	H7	110.972
C5	C3	H9	115.662	C5	C6	H12	112.720
C5	C6	H14	109.652	C6	C4	H8	110.972
C6	C4	H10	115.662	C6	C5	H11	112.720
C6	C5	H13	109.652	H7	C3	H9	106.979
H8	C4	H10	106.979	H11	C5	H13	107.394
H12	C6	H14	107.394

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: TPSSh/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	-0.320
2	C	0.347
3	C	-0.487
4	C	-0.487
5	C	-0.419
6	C	-0.419
7	H	0.233
8	H	0.233
9	H	0.234
10	H	0.234
11	H	0.215
12	H	0.215
13	H	0.211
14	H	0.211

	x	y	z
x	6.751	0.070	0.000
y	0.070	8.498	0.000
z	0.000	0.000	9.033

<r²>	153.306
(<r²>)^1/2	12.382

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: TPSSh/6-311G*

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)