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	-39.530469
Energy at 298.15K	-39.541400
HF Energy	-38.746740
Nuclear repulsion energy	126.153946

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3199	3048	20.77
2	A	3159	3010	25.12
3	A	3148	3000	51.35
4	A	3126	2979	24.66
5	A	3113	2966	35.16
6	A	3105	2958	33.65
7	A	3080	2934	31.24
8	A	3048	2904	56.85
9	A	3046	2902	45.69
10	A	3040	2896	37.14
11	A	1684	1605	1.15
12	A	1544	1471	1.39
13	A	1526	1454	8.01
14	A	1524	1452	1.66
15	A	1518	1446	1.43
16	A	1513	1441	9.67
17	A	1444	1376	2.03
18	A	1376	1311	1.24
19	A	1357	1293	1.33
20	A	1348	1285	2.42
21	A	1288	1227	0.64
22	A	1262	1203	1.45
23	A	1250	1191	1.72
24	A	1185	1129	0.88
25	A	1161	1106	1.30
26	A	1098	1046	2.28
27	A	1058	1008	1.16
28	A	1036	988	4.23
29	A	1021	973	3.27
30	A	955	910	2.77
31	A	932	888	0.86
32	A	909	866	0.32
33	A	881	839	0.33
34	A	832	793	0.93
35	A	788	750	22.47
36	A	639	609	1.34
37	A	571	544	0.01
38	A	434	414	4.45
39	A	315	300	0.46
40	A	251	239	2.74
41	A	172	164	0.57
42	A	169	161	0.28

Atom	x (Å)	y (Å)	z (Å)
C1	-0.754	0.082	-0.000
H2	-0.325	2.203	-0.090
C3	0.041	1.178	-0.025
H4	-2.663	-0.420	0.861
H5	-2.606	-0.559	-0.898
H6	-2.680	1.050	-0.142
C7	-2.259	0.043	-0.049
H8	0.033	-1.535	1.202
H9	-0.268	-2.003	-0.478
C10	0.083	-1.181	0.160
H11	1.665	-0.841	-1.286
H12	2.296	-1.250	0.323
C13	1.510	-0.702	-0.209
H14	1.864	1.009	1.135
H15	2.159	1.387	-0.568
C16	1.511	0.818	0.109

	C1	H2	C3	H4	H5	H6	C7	H8	H9	C10	H11	H12	C13	H14	H15	C16
C1		2.1654	1.3540	2.1539	2.1561	2.1607	1.5070	2.1638	2.1940	1.5233	2.8906	3.3435	2.4048	3.0002	3.2422	2.3839
H2	2.1654		1.0898	3.6399	3.6719	2.6228	2.8994	3.9716	4.2243	3.4173	3.8282	4.3547	3.4381	2.7786	2.6584	2.3088
C3	1.3540	1.0898		3.2634	3.2842	2.7267	2.5650	2.9784	3.2284	2.3668	2.8820	3.3323	2.3935	2.1679	2.1972	1.5200
H4	2.1539	3.6399	3.2634		1.7660	1.7791	1.0980	2.9380	3.1684	2.9343	4.8496	5.0567	4.3174	4.7554	5.3446	4.4183
H5	2.1561	3.6719	3.2842	1.7660		1.7798	1.0976	3.5116	2.7802	2.9555	4.2974	5.0986	4.1755	5.1551	5.1580	4.4566
H6	2.1607	2.6228	2.7267	1.7791	1.7798		1.0949	3.9817	3.9060	3.5640	4.8751	5.5017	4.5424	4.7208	4.8703	4.2055
C7	1.5070	2.8994	2.5650	1.0980	1.0976	1.0949		3.0520	2.8879	2.6510	4.2086	4.7499	3.8457	4.3977	4.6478	3.8526
H8	2.1638	3.9716	2.9784	2.9380	3.5116	3.9817	3.0520		1.7697	1.1019	3.0556	2.4440	2.2061	3.1353	4.0244	2.9859
H9	2.1940	4.2243	3.2284	3.1684	2.7802	3.9060	2.8879	1.7697		1.0981	2.3955	2.7892	2.2191	4.0272	4.1705	3.3863
C10	1.5233	3.4173	2.3668	2.9343	2.9555	3.5640	2.6510	1.1019	1.0981		2.1704	2.2202	1.5500	2.9865	3.3820	2.4571
H11	2.8906	3.8282	2.8820	4.8496	4.2974	4.8751	4.2086	3.0556	2.3955	2.1704		1.7763	1.0970	3.0534	2.3927	2.1732
H12	3.3435	4.3547	3.3323	5.0567	5.0986	5.5017	4.7499	2.4440	2.7892	2.2202	1.7763		1.0960	2.4388	2.7871	2.2220
C13	2.4048	3.4381	2.3935	4.3174	4.1755	4.5424	3.8457	2.2061	2.2191	1.5500	1.0970	1.0960		2.2044	2.2172	1.5529
H14	3.0002	2.7786	2.1679	4.7554	5.1551	4.7208	4.3977	3.1353	4.0272	2.9865	3.0534	2.4388	2.2044		1.7693	1.1012
H15	3.2422	2.6584	2.1972	5.3446	5.1580	4.8703	4.6478	4.0244	4.1705	3.3820	2.3927	2.7871	2.2172	1.7693		1.0971
C16	2.3839	2.3088	1.5200	4.4183	4.4566	4.2055	3.8526	2.9859	3.3863	2.4571	2.1732	2.2220	1.5529	1.1012	1.0971

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H2	124.413	C1	C3	C16	111.958
C1	C7	H4	110.572	C1	C7	H5	110.761
C1	C7	H6	111.299	C1	C10	H8	109.982
C1	C10	H9	112.626	C1	C10	C13	102.970
H2	C3	C16	123.579	C3	C1	C7	127.337
C3	C1	C10	110.549	C3	C16	C13	102.313
C3	C16	H14	110.582	C3	C16	H15	113.194
H4	C7	H5	107.095	H4	C7	H6	108.449
H5	C7	H6	108.531	C7	C1	C10	122.049
H8	C10	H9	107.103	H8	C10	C13	111.466
H9	C10	C13	112.740	C10	C13	H11	108.956
C10	C13	H12	112.965	C10	C13	C16	104.720
H11	C13	H12	108.199	H11	C13	C16	108.978
H12	C13	C16	112.899	C13	C16	H14	111.169
C13	C16	H15	112.440	H14	C16	H15	107.189

All results from a given calculation for C₆H₁₀ (Cyclopentene, 1-methyl-)

using model chemistry: MP2/CEP-121G*

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 C6H10 (Cyclopentene, 1-methyl-)

using model chemistry: MP2/CEP-121G*

States and conformations

All results from a given calculation for C₆H₁₀ (Cyclopentene, 1-methyl-)