CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CI	¹A_G

Energy calculated at B3LYPultrafine/aug-cc-pVDZ

	hartrees
Energy at 0K	-235.876394
Energy at 298.15K
Nuclear repulsion energy

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B3LYPultrafine/aug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at B3LYPultrafine/aug-cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYPultrafine/aug-cc-pVDZ

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.669
C2	0.000	0.000	0.669
C3	1.225	0.000	-1.543
C4	-1.225	0.000	1.543
C5	1.305	-1.232	-2.460
C6	-1.305	1.232	2.460
H7	-0.964	-0.014	-1.194
H8	0.964	0.014	1.194
H9	1.223	0.907	-2.172
H10	2.125	0.055	-0.913
H11	-1.223	-0.907	2.172
H12	-2.125	-0.055	0.913
H13	2.194	-1.187	-3.105
H14	1.357	-2.157	-1.869
H15	0.420	-1.299	-3.110
H16	-2.194	1.187	3.105
H17	-1.357	2.157	1.869
H18	-0.420	1.299	3.110

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3386	1.5046	2.5290	2.5352	3.6073	1.0971	2.0975	2.1388	2.1393	3.2231	2.6496	3.4860	2.8167	2.7969	4.5238	3.5967	4.0186
C2	1.3386		2.5290	1.5046	3.6073	2.5352	2.0975	1.0971	3.2231	2.6496	2.1388	2.1393	4.5238	3.5967	4.0186	3.4860	2.8167	2.7969
C3	1.5046	2.5290		3.9404	1.5378	4.8931	2.2160	2.7496	1.1032	1.1003	4.5402	4.1538	2.1876	2.1857	2.1885	5.8906	4.7917	5.1038
C4	2.5290	1.5046	3.9404		4.8931	1.5378	2.7496	2.2160	4.5402	4.1538	1.1032	1.1003	5.8906	4.7917	5.1038	2.1876	2.1857	2.1885
C5	2.5352	3.6073	1.5378	4.8931		6.0899	2.8693	3.8753	2.1598	2.1731	5.2864	4.9520	1.0992	1.0990	1.0999	7.0041	6.1082	6.3568
C6	3.6073	2.5352	4.8931	1.5378	6.0899		3.8753	2.8693	5.2864	4.9520	2.1598	2.1731	7.0041	6.1082	6.3568	1.0992	1.0990	1.0999
H7	1.0971	2.0975	2.2160	2.7496	2.8693	3.8753		3.0683	2.5658	3.1018	3.4915	2.4057	3.8724	3.2302	2.6907	4.6296	3.7746	4.5324
H8	2.0975	1.0971	2.7496	2.2160	3.8753	2.8693	3.0683		3.4915	2.4057	2.5658	3.1018	4.6296	3.7746	4.5324	3.8724	3.2302	2.6907
H9	2.1388	3.2231	1.1032	4.5402	2.1598	5.2864	2.5658	3.4915		1.7675	5.3042	4.6523	2.4891	3.0819	2.5279	6.2923	4.9541	5.5455
H10	2.1393	2.6496	1.1003	4.1538	2.1731	4.9520	3.1018	2.4057	1.7675		4.6523	4.6263	2.5203	2.5294	3.0931	6.0059	4.9272	4.9203
H11	3.2231	2.1388	4.5402	1.1032	5.2864	2.1598	3.4915	2.5658	5.3042	4.6523		1.7675	6.2923	4.9541	5.5455	2.4891	3.0819	2.5279
H12	2.6496	2.1393	4.1538	1.1003	4.9520	2.1731	2.4057	3.1018	4.6523	4.6263	1.7675		6.0059	4.9272	4.9203	2.5203	2.5294	3.0931
H13	3.4860	4.5238	2.1876	5.8906	1.0992	7.0041	3.8724	4.6296	2.4891	2.5203	6.2923	6.0059		1.7807	1.7769	7.9651	6.9660	7.1861
H14	2.8167	3.5967	2.1857	4.7917	1.0990	6.1082	3.2302	3.7746	3.0819	2.5294	4.9541	4.9272	1.7807		1.7762	6.9660	6.3205	6.3162
H15	2.7969	4.0186	2.1885	5.1038	1.0999	6.3568	2.6907	4.5324	2.5279	3.0931	5.5455	4.9203	1.7769	1.7762		7.1861	6.3162	6.7935
H16	4.5238	3.4860	5.8906	2.1876	7.0041	1.0992	4.6296	3.8724	6.2923	6.0059	2.4891	2.5203	7.9651	6.9660	7.1861		1.7807	1.7769
H17	3.5967	2.8167	4.7917	2.1857	6.1082	1.0990	3.7746	3.2302	4.9541	4.9272	3.0819	2.5294	6.9660	6.3205	6.3162	1.7807		1.7762
H18	4.0186	2.7969	5.1038	2.1885	6.3568	1.0999	4.5324	2.6907	5.5455	4.9203	2.5279	3.0931	7.1861	6.3162	6.7935	1.7769	1.7762

picture of (E)-hex-3-ene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.515	C1	C2	H8	118.556
C1	C3	C5	112.873	C1	C3	H9	109.231
C1	C3	H10	109.446	C2	C1	C3	125.515
C2	C1	H7	118.556	C2	C4	C6	112.873
C2	C4	H11	109.231	C2	C4	H12	109.446
C3	C1	H7	115.924	C3	C5	H13	111.017
C3	C5	H14	110.876	C3	C5	H15	111.052
C4	C2	H8	115.924	C4	C6	H16	111.017
C4	C6	H17	110.876	C4	C6	H18	111.052
C5	C3	H9	108.615	C5	C3	H10	109.815
C6	C4	H11	108.615	C6	C4	H12	109.815
H9	C3	H10	106.664	H11	C4	H12	106.664
H13	C5	H14	108.200	H13	C5	H15	107.806
H14	C5	H15	107.751	H16	C6	H17	108.200
H16	C6	H18	107.806	H17	C6	H18	107.751

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂ ((E)-hex-3-ene)

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

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 C6H12 ((E)-hex-3-ene)

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₂ ((E)-hex-3-ene)