CCCBDB calculation results Page

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C1	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

¹A

Conformer 1 (C1)

Jump to S1C2

Vibrational Frequencies calculated at HSEh1PBE/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/6-31+G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/6-31+G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/6-31+G**

	hartrees
Energy at 0K	-235.591149
Energy at 298.15K
HF Energy	-235.591149
Nuclear repulsion energy	230.126300

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 HSEh1PBE/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/6-31+G**

A	B	C
0.28537	0.04958	0.04569

See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.486	0.939	-0.080
C2	1.997	-0.475	-0.135
C3	0.767	-0.927	0.139
C4	-0.436	-0.134	0.549
C5	-1.592	-0.253	-0.451
C6	-2.837	0.505	-0.008
H7	1.705	1.648	0.202
H8	3.306	1.039	0.641
H9	2.886	1.249	-1.053
H10	2.744	-1.212	-0.430
H11	0.597	-2.001	0.042
H12	-0.183	0.924	0.685
H13	-0.786	-0.492	1.528
H14	-1.256	0.116	-1.428
H15	-1.835	-1.314	-0.594
H16	-3.647	0.406	-0.738
H17	-3.208	0.131	0.953
H18	-2.628	1.574	0.112

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.4965	2.5462	3.1751	4.2639	5.3409	1.0924	1.0970	1.0968	2.1939	3.4957	2.7763	3.9165	4.0610	4.8999	6.1912	5.8423	5.1567
C2	1.4965		1.3390	2.5502	3.6092	4.9339	2.1695	2.1465	2.1459	1.0903	2.0781	2.7169	3.2421	3.5497	3.9497	5.7443	5.3515	5.0645
C3	2.5462	1.3390		1.4981	2.5226	3.8806	2.7415	3.2503	3.2632	2.0773	1.0913	2.1511	2.1284	2.7630	2.7308	4.6935	4.1927	4.2167
C4	3.1751	2.5502	1.4981		1.5324	2.5461	2.8068	3.9224	3.9389	3.4978	2.1933	1.0960	1.1006	2.1545	2.1582	3.5011	2.8134	2.8126
C5	4.2639	3.6092	2.5226	1.5324		1.5237	3.8609	5.1814	4.7613	4.4406	2.8440	2.1584	2.1504	1.0974	1.0983	2.1777	2.1751	2.1747
C6	5.3409	4.9339	3.8806	2.5461	1.5237		4.6882	6.2003	5.8654	5.8546	4.2515	2.7748	2.7502	2.1606	2.1579	1.0947	1.0962	1.0960
H7	1.0924	2.1695	2.7415	2.8068	3.8609	4.6882		1.7687	1.7694	3.1081	3.8167	2.0787	3.5419	3.7107	4.6842	5.5742	5.1957	4.3343
H8	1.0970	2.1465	3.2503	3.9224	5.1814	6.2003	1.7687		1.7579	2.5551	4.1152	3.4912	4.4581	5.0934	5.7874	7.1169	6.5837	5.9815
H9	1.0968	2.1459	3.2632	3.9389	4.7613	5.8654	1.7694	1.7579		2.5424	4.1230	3.5421	4.8147	4.3106	5.3920	6.5955	6.5123	5.6455
H10	2.1939	1.0903	2.0773	3.4978	4.4406	5.8546	3.1081	2.5551	2.5424		2.3355	3.7914	4.1006	4.3311	4.5835	6.6003	6.2563	6.0759
H11	3.4957	2.0781	1.0913	2.1933	2.8440	4.2515	3.8167	4.1152	4.1230	2.3355		3.0947	2.5293	3.1741	2.6063	4.9412	4.4557	4.8152
H12	2.7763	2.7169	2.1511	1.0960	2.1584	2.7748	2.0787	3.4912	3.5421	3.7914	3.0947		1.7556	2.5036	3.0619	3.7806	3.1381	2.5937
H13	3.9165	3.2421	2.1284	1.1006	2.1504	2.7502	3.5419	4.4581	4.8147	4.1006	2.5293	1.7556		3.0550	2.5064	3.7590	2.5660	3.1096
H14	4.0610	3.5497	2.7630	2.1545	1.0974	2.1606	3.7107	5.0934	4.3106	4.3311	3.1741	2.5036	3.0550		1.7542	2.5062	3.0793	2.5263
H15	4.8999	3.9497	2.7308	2.1582	1.0983	2.1579	4.6842	5.7874	5.3920	4.5835	2.6063	3.0619	2.5064	1.7542		2.5026	2.5236	3.0773
H16	6.1912	5.7443	4.6935	3.5011	2.1777	1.0947	5.5742	7.1169	6.5955	6.6003	4.9412	3.7806	3.7590	2.5062	2.5026		1.7687	1.7681
H17	5.8423	5.3515	4.1927	2.8134	2.1751	1.0962	5.1957	6.5837	6.5123	6.2563	4.4557	3.1381	2.5660	3.0793	2.5236	1.7687		1.7676
H18	5.1567	5.0645	4.2167	2.8126	2.1747	1.0960	4.3343	5.9815	5.6455	6.0759	4.8152	2.5937	3.1096	2.5263	3.0773	1.7681	1.7676

picture of (Z)-hex-2-ene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.702	C1	C2	H10	115.116
C2	C1	H7	112.927	C2	C1	H8	110.775
C2	C1	H9	110.742	C2	C3	C4	127.932
C2	C3	H11	117.178	C3	C2	H10	117.182
C3	C4	C5	112.689	C3	C4	H12	111.089
C3	C4	H13	109.024	C4	C3	H11	114.883
C4	C5	C6	112.839	C4	C5	H14	108.898
C4	C5	H15	109.130	C5	C4	H12	109.279
C5	C4	H13	108.397	C5	C6	H16	111.501
C5	C6	H17	111.203	C5	C6	H18	111.177
C6	C5	H14	109.978	C6	C5	H15	109.708
H7	C1	H8	107.770	H7	C1	H9	107.843
H8	C1	H9	106.512	H12	C4	H13	106.116
H14	C5	H16	94.012	H16	C6	H17	107.668
H16	C6	H18	107.624	H17	C6	H18	107.474

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.704
2	C	-0.077
3	C	0.043
4	C	-0.303
5	C	-0.244
6	C	-0.631
7	H	0.155
8	H	0.174
9	H	0.174
10	H	0.146
11	H	0.137
12	H	0.142
13	H	0.167
14	H	0.169
15	H	0.160
16	H	0.166
17	H	0.163
18	H	0.163

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-0.060	0.251	-0.025	0.260
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.025	0.954	-0.627
y	0.954	-39.484	-0.000
z	-0.627	-0.000	-41.587

Traceless
	x	y	z
x	1.511	0.954	-0.627
y	0.954	0.822	-0.000
z	-0.627	-0.000	-2.332

Polar
3z²-r²	-4.664
x²-y²	0.459
xy	0.954
xz	-0.627
yz	-0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	13.912	0.624	-0.524
y	0.624	9.945	0.013
z	-0.524	0.013	8.880

<r²> (average value of r²) Å²

<r²>	262.149
(<r²>)^1/2	16.191

	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 ((Z)-hex-2-ene)

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for C₆H₁₂ ((Z)-hex-2-ene)