CCCBDB calculation results Page

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

Energy calculated at B3PW91/3-21G

	hartrees
Energy at 0K	-234.491186
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 B3PW91/3-21G

Rotational Constants (cm^-1) from geometry optimized at B3PW91/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3PW91/3-21G

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.667
C2	0.000	0.000	0.667
C3	1.237	0.000	-1.529
C4	-1.237	0.000	1.529
C5	1.335	-1.292	-2.373
C6	-1.335	1.292	2.373
H7	-0.951	-0.027	-1.202
H8	0.951	0.027	1.202
H9	1.216	0.867	-2.206
H10	2.129	0.098	-0.897
H11	-1.216	-0.867	2.206
H12	-2.129	-0.098	0.897
H13	2.224	-1.273	-3.016
H14	1.394	-2.167	-1.717
H15	0.451	-1.402	-3.012
H16	-2.224	1.273	3.016
H17	-1.394	2.167	1.717
H18	-0.451	1.402	3.012

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3340	1.5078	2.5207	2.5227	3.5631	1.0919	2.0977	2.1449	2.1432	3.2384	2.6432	3.4761	2.7824	2.7694	4.4866	3.5103	3.9631
C2	1.3340		2.5207	1.5078	3.5631	2.5227	2.0977	1.0919	3.2384	2.6432	2.1449	2.1432	4.4866	3.5103	3.9631	3.4761	2.7824	2.7694
C3	1.5078	2.5207		3.9338	1.5462	4.8494	2.2124	2.7470	1.1003	1.0977	4.5525	4.1500	2.1918	2.1807	2.1869	5.8529	4.7070	5.0439
C4	2.5207	1.5078	3.9338		4.8494	1.5462	2.7470	2.2124	4.5525	4.1500	1.1003	1.0977	5.8529	4.7070	5.0439	2.1918	2.1807	2.1869
C5	2.5227	3.5631	1.5462	4.8494		6.0283	2.8634	3.8306	2.1687	2.1771	5.2597	4.9113	1.0966	1.0956	1.0969	6.9491	6.0120	6.2811
C6	3.5631	2.5227	4.8494	1.5462	6.0283		3.8306	2.8634	5.2597	4.9113	2.1687	2.1771	6.9491	6.0120	6.2811	1.0966	1.0956	1.0969
H7	1.0919	2.0977	2.2124	2.7470	2.8634	3.8306		3.0669	2.5505	3.0974	3.5208	2.4081	3.8628	3.2165	2.6704	4.5940	3.6785	4.4786
H8	2.0977	1.0919	2.7470	2.2124	3.8306	2.8634	3.0669		3.5208	2.4081	2.5505	3.0974	4.5940	3.6785	4.4786	3.8628	3.2165	2.6704
H9	2.1449	3.2384	1.1003	4.5525	2.1687	5.2597	2.5505	3.5208		1.7717	5.3289	4.6636	2.5000	3.0785	2.5268	6.2666	4.8883	5.5045
H10	2.1432	2.6432	1.0977	4.1500	2.1771	4.9113	3.0974	2.4081	1.7717		4.6636	4.6239	2.5254	2.5178	3.0886	5.9695	4.8503	4.8618
H11	3.2384	2.1449	4.5525	1.1003	5.2597	2.1687	3.5208	2.5505	5.3289	4.6636		1.7717	6.2666	4.8883	5.5045	2.5000	3.0785	2.5268
H12	2.6432	2.1432	4.1500	1.0977	4.9113	2.1771	2.4081	3.0974	4.6636	4.6239	1.7717		5.9695	4.8503	4.8618	2.5254	2.5178	3.0886
H13	3.4761	4.4866	2.1918	5.8529	1.0966	6.9491	3.8628	4.5940	2.5000	2.5254	6.2666	5.9695		1.7819	1.7778	7.9149	6.8791	7.1167
H14	2.7824	3.5103	2.1807	4.7070	1.0956	6.0120	3.2165	3.6785	3.0785	2.5178	4.8883	4.8503	1.7819		1.7761	6.8791	6.1926	6.2053
H15	2.7694	3.9631	2.1869	5.0439	1.0969	6.2811	2.6704	4.4786	2.5268	3.0886	5.5045	4.8618	1.7778	1.7761		7.1167	6.2053	6.7061
H16	4.4866	3.4761	5.8529	2.1918	6.9491	1.0966	4.5940	3.8628	6.2666	5.9695	2.5000	2.5254	7.9149	6.8791	7.1167		1.7819	1.7778
H17	3.5103	2.7824	4.7070	2.1807	6.0120	1.0956	3.6785	3.2165	4.8883	4.8503	3.0785	2.5178	6.8791	6.1926	6.2053	1.7819		1.7761
H18	3.9631	2.7694	5.0439	2.1869	6.2811	1.0969	4.4786	2.6704	5.5045	4.8618	2.5268	3.0886	7.1167	6.2053	6.7061	1.7778	1.7761

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	124.891	C1	C2	H8	119.367
C1	C3	C5	111.379	C1	C3	H9	109.669
C1	C3	H10	109.686	C2	C1	C3	124.891
C2	C1	H7	119.367	C2	C4	C6	111.379
C2	C4	H11	109.669	C2	C4	H12	109.686
C3	C1	H7	115.723	C3	C5	H13	110.920
C3	C5	H14	110.099	C3	C5	H15	110.508
C4	C2	H8	115.723	C4	C6	H16	110.920
C4	C6	H17	110.099	C4	C6	H18	110.508
C5	C3	H9	108.898	C5	C3	H10	109.693
C6	C4	H11	108.898	C6	C4	H12	109.693
H9	C3	H10	107.428	H11	C4	H12	107.428
H13	C5	H14	108.751	H13	C5	H15	108.283
H14	C5	H15	108.206	H16	C6	H17	108.751
H16	C6	H18	108.283	H17	C6	H18	108.206

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: B3PW91/3-21G

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: B3PW91/3-21G

States and conformations

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