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	-233.855856
Energy at 298.15K	-233.867495
HF Energy	-233.017956
Nuclear repulsion energy	236.423369

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3187	3035	43.58
2	A	3098	2950	46.10
3	A	3078	2931	0.99
4	A	3051	2905	18.30
5	A	3035	2890	0.13
6	A	1756	1672	1.34
7	A	1557	1482	0.99
8	A	1533	1460	0.18
9	A	1428	1360	0.16
10	A	1423	1355	0.17
11	A	1303	1240	0.77
12	A	1281	1220	0.07
13	A	1192	1135	0.05
14	A	1130	1076	0.03
15	A	1110	1058	0.08
16	A	990	943	0.01
17	A	936	892	0.73
18	A	856	815	0.20
19	A	844	804	0.76
20	A	507	482	0.01
21	A	404	385	0.00
22	A	285	271	0.05
23	B	3164	3013	9.20
24	B	3103	2955	61.08
25	B	3077	2930	75.39
26	B	3052	2907	16.65
27	B	3035	2890	61.87
28	B	1545	1471	4.05
29	B	1541	1467	4.71
30	B	1458	1388	0.00
31	B	1423	1355	2.08
32	B	1386	1320	0.86
33	B	1323	1260	1.94
34	B	1189	1133	4.47
35	B	1081	1030	2.26
36	B	1044	994	1.05
37	B	963	917	3.93
38	B	914	870	3.42
39	B	746	711	10.01
40	B	664	632	20.74
41	B	462	440	0.88
42	B	171	163	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	-0.006	-0.671	1.303
C2	0.006	0.671	1.303
C3	0.000	1.502	0.042
C4	0.000	-1.502	0.042
C5	-0.380	0.665	-1.185
C6	0.380	-0.665	-1.185
H7	-0.024	-1.207	2.254
H8	0.024	1.207	2.254
H9	0.995	1.954	-0.105
H10	-0.995	-1.954	-0.105
H11	-0.697	2.345	0.157
H12	0.697	-2.345	0.157
H13	-1.461	0.460	-1.163
H14	1.461	-0.460	-1.163
H15	-0.180	1.228	-2.107
H16	0.180	-1.228	-2.107

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3415	2.5124	1.5107	2.8485	2.5177	1.0915	2.1049	3.1423	2.1470	3.2998	2.1476	3.0793	2.8776	3.9070	3.4602
C2	1.3415		1.5107	2.5124	2.5177	2.8485	2.1049	1.0915	2.1470	3.1423	2.1476	3.2998	2.8776	3.0793	3.4602	3.9070
C3	2.5124	1.5107		3.0042	1.5330	2.5188	3.4975	2.2314	1.1026	3.5994	1.1002	3.9118	2.1619	2.7274	2.1734	3.4793
C4	1.5107	2.5124	3.0042		2.5188	1.5330	2.2314	3.4975	3.5994	1.1026	3.9118	1.1002	2.7274	2.1619	3.4793	2.1734
C5	2.8485	2.5177	1.5330	2.5188		1.5313	3.9311	3.5043	2.1719	2.8985	2.1738	3.4672	1.1007	2.1576	1.0989	2.1790
C6	2.5177	2.8485	2.5188	1.5330	1.5313		3.5043	3.9311	2.8985	2.1719	3.4672	2.1738	2.1576	1.1007	2.1790	1.0989
H7	1.0915	2.1049	3.4975	2.2314	3.9311	3.5043		2.4148	4.0737	2.6582	4.1797	2.4922	4.0649	3.8000	4.9970	4.3652
H8	2.1049	1.0915	2.2314	3.4975	3.5043	3.9311	2.4148		2.6582	4.0737	2.4922	4.1797	3.8000	4.0649	4.3652	4.9970
H9	3.1423	2.1470	1.1026	3.5994	2.1719	2.8985	4.0737	2.6582		4.3853	1.7566	4.3175	3.0633	2.6767	2.4316	3.8467
H10	2.1470	3.1423	3.5994	1.1026	2.8985	2.1719	2.6582	4.0737	4.3853		4.3175	1.7566	2.6767	3.0633	3.8467	2.4316
H11	3.2998	2.1476	1.1002	3.9118	2.1738	3.4672	4.1797	2.4922	1.7566	4.3175		4.8935	2.4252	3.7780	2.5766	4.3205
H12	2.1476	3.2998	3.9118	1.1002	3.4672	2.1738	2.4922	4.1797	4.3175	1.7566	4.8935		3.7780	2.4252	4.3205	2.5766
H13	3.0793	2.8776	2.1619	2.7274	1.1007	2.1576	4.0649	3.8000	3.0633	2.6767	2.4252	3.7780		3.0638	1.7665	2.5368
H14	2.8776	3.0793	2.7274	2.1619	2.1576	1.1007	3.8000	4.0649	2.6767	3.0633	3.7780	2.4252	3.0638		2.5368	1.7665
H15	3.9070	3.4602	2.1734	3.4793	1.0989	2.1790	4.9970	4.3652	2.4316	3.8467	2.5766	4.3205	1.7665	2.5368		2.4833
H16	3.4602	3.9070	3.4793	2.1734	2.1790	1.0989	4.3652	4.9970	3.8467	2.4316	4.3205	2.5766	2.5368	1.7665	2.4833

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.387	C1	C2	H8	119.445
C1	C4	C6	111.616	C1	C4	H10	109.492
C1	C4	H12	109.680	C2	C1	C4	123.387
C2	C1	H7	119.445	C2	C3	C5	111.616
C2	C3	H9	109.492	C2	C3	H11	109.680
C3	C2	H8	117.167	C3	C5	C6	110.565
C3	C5	H13	109.243	C3	C5	H15	110.248
C4	C1	H7	117.167	C4	C6	C5	110.565
C4	C6	H14	109.243	C4	C6	H16	110.248
C5	C3	H9	109.912	C5	C3	H11	110.198
C5	C6	H14	109.025	C5	C6	H16	110.811
C6	C4	H10	109.912	C6	C4	H12	110.198
C6	C5	H13	109.025	C6	C5	H15	110.811
H9	C3	H11	105.773	H10	C4	H12	105.773
H13	C5	H15	106.856	H14	C6	H16	106.856

All results from a given calculation for C₆H₁₀ (cyclohexene)

using model chemistry: QCISD/6-31G*

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 (cyclohexene)

using model chemistry: QCISD/6-31G*

States and conformations

All results from a given calculation for C₆H₁₀ (cyclohexene)