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	-233.983320
Energy at 298.15K	-233.994539
HF Energy	-233.052134
Nuclear repulsion energy	235.399116

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3237	3066	26.43
2	A	3212	3042	6.67
3	A	3157	2990	23.69
4	A	3157	2990	40.92
5	A	3123	2957	29.61
6	A	3119	2954	26.76
7	A	3076	2913	18.91
8	A	3067	2905	27.16
9	A	3049	2887	37.50
10	A	3046	2885	19.78
11	A	1662	1574	1.45
12	A	1540	1459	11.26
13	A	1534	1453	4.23
14	A	1530	1449	0.98
15	A	1520	1440	3.59
16	A	1445	1369	7.72
17	A	1403	1328	3.49
18	A	1392	1318	0.43
19	A	1361	1289	2.99
20	A	1323	1253	1.89
21	A	1307	1238	4.16
22	A	1271	1204	0.25
23	A	1197	1134	0.04
24	A	1175	1113	2.51
25	A	1148	1087	0.45
26	A	1131	1071	0.08
27	A	1094	1036	2.41
28	A	1010	956	8.51
29	A	1003	950	1.09
30	A	950	900	2.13
31	A	950	899	5.84
32	A	938	889	2.04
33	A	918	870	0.04
34	A	851	806	1.89
35	A	779	738	0.57
36	A	703	666	45.50
37	A	568	538	4.00
38	A	432	409	1.11
39	A	401	380	0.09
40	A	317	300	0.04
41	A	260	246	0.01
42	A	134	127	0.03

Atom	x (Å)	y (Å)	z (Å)
H1	2.445	-1.294	0.067
C2	1.555	-0.671	0.033
H3	2.445	1.294	0.066
C4	1.555	0.671	0.033
H5	-0.126	-1.537	1.067
H6	0.002	-2.079	-0.607
C7	0.148	-1.216	0.051
H8	0.002	2.079	-0.607
H9	-0.125	1.537	1.067
C10	0.148	1.216	0.051
H11	-0.715	0.000	-1.480
C12	-0.695	0.000	-0.383
H13	-2.670	-0.884	-0.195
H14	-2.670	0.884	-0.194
H15	-2.126	-0.000	1.238
C16	-2.122	-0.000	0.144

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16
H1		1.0864	2.5884	2.1577	2.7685	2.6527	2.2979	4.2191	3.9522	3.4021	3.7486	3.4252	5.1381	5.5655	4.8921	4.7467
C2	1.0864		2.1577	1.3427	2.1545	2.1918	1.5088	3.2230	2.9611	2.3540	2.8099	2.3844	4.2370	4.5084	3.9305	3.7392
H3	2.5884	2.1577		1.0864	3.9527	4.2188	3.4021	2.6528	2.7687	2.2980	3.7484	3.4252	5.5655	5.1382	4.8924	4.7468
C4	2.1577	1.3427	1.0864		2.9614	3.2229	2.3540	2.1920	2.1544	1.5089	2.8099	2.3844	4.5084	4.2371	3.9306	3.7392
H5	2.7685	2.1545	3.9527	2.9614		1.7636	1.0999	3.9867	3.0741	2.9471	3.0327	2.1880	2.9144	3.7319	2.5283	2.6831
H6	2.6527	2.1918	4.2188	3.2229	1.7636		1.0951	4.1581	3.9865	3.3629	2.3661	2.2040	2.9563	4.0110	3.5002	3.0651
C7	2.2979	1.5088	3.4021	2.3540	1.0999	1.0951		3.3630	2.9469	2.4315	2.1372	1.5416	2.8486	3.5230	2.8384	2.5765
H8	4.2191	3.2230	2.6528	2.1920	3.9867	4.1581	3.3630		1.7637	1.0951	2.3664	2.2040	4.0110	2.9562	3.5002	3.0650
H9	3.9522	2.9611	2.7687	2.1544	3.0741	3.9865	2.9469	1.7637		1.1000	3.0327	2.1879	3.7319	2.9145	2.5283	2.6831
C10	3.4021	2.3540	2.2980	1.5089	2.9471	3.3629	2.4315	1.0951	1.1000		2.1372	1.5415	3.5230	2.8486	2.8385	2.5765
H11	3.7486	2.8099	3.7484	2.8099	3.0327	2.3661	2.1372	2.3664	3.0327	2.1372		1.0977	2.5014	2.5015	3.0624	2.1485
C12	3.4252	2.3844	3.4252	2.3844	2.1880	2.2040	1.5416	2.2040	2.1879	1.5415	1.0977		2.1725	2.1725	2.1620	1.5210
H13	5.1381	4.2370	5.5655	4.5084	2.9144	2.9563	2.8486	4.0110	3.7319	3.5230	2.5014	2.1725		1.7673	1.7691	1.0938
H14	5.5655	4.5084	5.1382	4.2371	3.7319	4.0110	3.5230	2.9562	2.9145	2.8486	2.5015	2.1725	1.7673		1.7691	1.0938
H15	4.8921	3.9305	4.8924	3.9306	2.5283	3.5002	2.8384	3.5002	2.5283	2.8385	3.0624	2.1620	1.7691	1.7691		1.0942
C16	4.7467	3.7392	4.7468	3.7392	2.6831	3.0651	2.5765	3.0650	2.6831	2.5765	2.1485	1.5210	1.0938	1.0938	1.0942

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	124.982	H1	C2	C7	123.799
C2	C4	H3	124.982	C2	C4	C10	111.149
C2	C7	H5	110.374	C2	C7	H6	113.704
C2	C7	C12	102.825	H3	C4	C10	123.805
C4	C2	C7	111.153	C4	C10	H8	113.712
C4	C10	H9	110.360	C4	C10	C12	102.826
H5	C7	H6	106.926	H5	C7	C12	110.746
H6	C7	C12	112.313	C7	C12	C10	104.123
C7	C12	H11	106.941	C7	C12	C16	114.550
H8	C10	H9	106.927	H8	C10	C12	112.322
H9	C10	C12	110.740	C10	C12	H11	106.943
C10	C12	C16	114.553	H11	C12	C16	109.189
C12	C16	H13	111.322	C12	C16	H14	111.323
C12	C16	H15	110.459	H13	C16	H14	107.772
H13	C16	H15	107.908	H14	C16	H15	107.909

All results from a given calculation for C₆H₁₀ (Cyclopentene, 4-methyl-)

using model chemistry: MP2=FULL/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

All results from a given calculation for C6H10 (Cyclopentene, 4-methyl-)

using model chemistry: MP2=FULL/6-311G*

States and conformations

All results from a given calculation for C₆H₁₀ (Cyclopentene, 4-methyl-)