CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-311G**

	hartrees
Energy at 0K	-235.855066
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 mPW1PW91/6-311G**

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/6-311G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at mPW1PW91/6-311G**

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.665
C2	0.000	0.000	0.665
C3	1.220	0.000	-1.532
C4	-1.220	0.000	1.532
C5	1.303	-1.231	-2.435
C6	-1.303	1.231	2.435
H7	-0.957	-0.016	-1.187
H8	0.957	0.016	1.187
H9	1.216	0.899	-2.160
H10	2.114	0.064	-0.905
H11	-1.216	-0.899	2.160
H12	-2.114	-0.064	0.905
H13	2.186	-1.191	-3.078
H14	1.357	-2.146	-1.841
H15	0.425	-1.306	-3.081
H16	-2.186	1.191	3.078
H17	-1.357	2.146	1.841
H18	-0.425	1.306	3.081

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3298	1.4966	2.5129	2.5194	3.5810	1.0906	2.0846	2.1266	2.1282	3.2043	2.6335	3.4666	2.7982	2.7793	4.4948	3.5674	3.9898
C2	1.3298		2.5129	1.4966	3.5810	2.5194	2.0846	1.0906	3.2043	2.6335	2.1266	2.1282	4.4948	3.5674	3.9898	3.4666	2.7982	2.7793
C3	1.4966	2.5129		3.9168	1.5288	4.8600	2.2044	2.7316	1.0969	1.0940	4.5137	4.1296	2.1771	2.1725	2.1765	5.8538	4.7564	5.0687
C4	2.5129	1.4966	3.9168		4.8600	1.5288	2.7316	2.2044	4.5137	4.1296	1.0969	1.0940	5.8538	4.7564	5.0687	2.1771	2.1725	2.1765
C5	2.5194	3.5810	1.5288	4.8600		6.0476	2.8539	3.8461	2.1498	2.1622	5.2508	4.9185	1.0925	1.0923	1.0932	6.9591	6.0635	6.3127
C6	3.5810	2.5194	4.8600	1.5288	6.0476		3.8461	2.8539	5.2508	4.9185	2.1498	2.1622	6.9591	6.0635	6.3127	1.0925	1.0923	1.0932
H7	1.0906	2.0846	2.2044	2.7316	2.8539	3.8461		3.0498	2.5512	3.0850	3.4711	2.3902	3.8516	3.2124	2.6762	4.5992	3.7421	4.4997
H8	2.0846	1.0906	2.7316	2.2044	3.8461	2.8539	3.0498		3.4711	2.3902	2.5512	3.0850	4.5992	3.7421	4.4997	3.8516	3.2124	2.6762
H9	2.1266	3.2043	1.0969	4.5137	2.1498	5.2508	2.5512	3.4711		1.7552	5.2737	4.6266	2.4802	3.0653	2.5176	6.2523	4.9175	5.5069
H10	2.1282	2.6335	1.0940	4.1296	2.1622	4.9185	3.0850	2.3902	1.7552		4.6266	4.6000	2.5103	2.5167	3.0767	5.9678	4.8907	4.8859
H11	3.2043	2.1266	4.5137	1.0969	5.2508	2.1498	3.4711	2.5512	5.2737	4.6266		1.7552	6.2523	4.9175	5.5069	2.4802	3.0653	2.5176
H12	2.6335	2.1282	4.1296	1.0940	4.9185	2.1622	2.3902	3.0850	4.6266	4.6000	1.7552		5.9678	4.8907	4.8859	2.5103	2.5167	3.0767
H13	3.4666	4.4948	2.1771	5.8538	1.0925	6.9591	3.8516	4.5992	2.4802	2.5103	6.2523	5.9678		1.7691	1.7648	7.9166	6.9195	7.1401
H14	2.7982	3.5674	2.1725	4.7564	1.0923	6.0635	3.2124	3.7421	3.0653	2.5167	4.9175	4.8907	1.7691		1.7640	6.9195	6.2725	6.2705
H15	2.7793	3.9898	2.1765	5.0687	1.0932	6.3127	2.6762	4.4997	2.5176	3.0767	5.5069	4.8859	1.7648	1.7640		7.1401	6.2705	6.7466
H16	4.4948	3.4666	5.8538	2.1771	6.9591	1.0925	4.5992	3.8516	6.2523	5.9678	2.4802	2.5103	7.9166	6.9195	7.1401		1.7691	1.7648
H17	3.5674	2.7982	4.7564	2.1725	6.0635	1.0923	3.7421	3.2124	4.9175	4.8907	3.0653	2.5167	6.9195	6.2725	6.2705	1.7691		1.7640
H18	3.9898	2.7793	5.0687	2.1765	6.3127	1.0932	4.4997	2.6762	5.5069	4.8859	2.5176	3.0767	7.1401	6.2705	6.7466	1.7648	1.7640

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	125.417	C1	C2	H8	118.589
C1	C3	C5	112.755	C1	C3	H9	109.193
C1	C3	H10	109.482	C2	C1	C3	125.417
C2	C1	H7	118.589	C2	C4	C6	112.755
C2	C4	H11	109.193	C2	C4	H12	109.482
C3	C1	H7	115.987	C3	C5	H13	111.221
C3	C5	H14	110.865	C3	C5	H15	111.126
C4	C2	H8	115.987	C4	C6	H16	111.221
C4	C6	H17	110.865	C4	C6	H18	111.126
C5	C3	H9	108.801	C5	C3	H10	109.939
C6	C4	H11	108.801	C6	C4	H12	109.939
H9	C3	H10	106.471	H11	C4	H12	106.471
H13	C5	H14	108.145	H13	C5	H15	107.697
H14	C5	H15	107.634	H16	C6	H17	108.145
H16	C6	H18	107.697	H17	C6	H18	107.634

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: mPW1PW91/6-311G**

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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