CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G(2df,p)

	hartrees
Energy at 0K	-236.398142
Energy at 298.15K
HF Energy	-235.397768
Nuclear repulsion energy	254.452223

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 MP2/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at MP2/6-31G(2df,p)

A	B	C
0.22248	0.05767	0.04951

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

Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.817	-0.226	0.140
H2	3.654	0.407	-0.159
H3	2.865	-0.355	1.223
H4	2.958	-1.208	-0.316
C5	-1.417	1.370	0.192
H6	-0.717	2.134	-0.146
H7	-2.417	1.671	-0.130
H8	-1.408	1.365	1.286
C9	1.478	0.380	-0.275
H10	1.382	1.377	0.163
H11	1.455	0.514	-1.362
C12	0.300	-0.494	0.149
H13	0.275	-0.563	1.244
C14	-1.066	-0.015	-0.347
H15	-1.027	0.040	-1.442
C16	-2.148	-1.021	0.043
H17	-1.926	-2.016	-0.349
H18	-2.220	-1.099	1.131
H19	-3.127	-0.719	-0.335
H20	0.470	-1.513	-0.218

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	C14	H15	C16	H17	H18	H19	H20
C1		1.0912	1.0921	1.0920	4.5250	4.2583	5.5729	4.6573	1.5268	2.1507	2.1581	2.5308	2.7916	3.9190	4.1647	5.0286	5.0928	5.2070	5.9827	2.7003
H2	1.0912		1.7643	1.7649	5.1744	4.6999	6.2013	5.3510	2.1796	2.4914	2.5094	3.4866	3.7853	4.7432	4.8677	5.9786	6.0865	6.2000	6.8762	3.7187
H3	1.0921	1.7643		1.7626	4.7301	4.5710	5.8161	4.6061	2.1699	2.5138	3.0701	2.7842	2.5984	4.2468	4.7333	5.1925	5.3089	5.1398	6.2015	3.0255
H4	1.0920	1.7649	1.7626		5.1039	4.9698	6.1002	5.3151	2.1712	3.0647	2.5137	2.7916	3.1704	4.1976	4.3250	5.1221	4.9509	5.3780	6.1048	2.5092
C5	4.5250	5.1744	4.7301	5.1039		1.0906	1.0922	1.0939	3.0955	2.7999	3.3760	2.5346	2.7757	1.5277	2.1431	2.5046	3.4665	2.7609	2.7501	3.4698
H6	4.2583	4.6999	4.5710	4.9698	1.0906		1.7619	1.7668	2.8122	2.2526	2.9690	2.8326	3.1917	2.1868	2.4816	3.4695	4.3272	3.7875	3.7393	3.8353
H7	5.5729	6.2013	5.8161	6.1002	1.0922	1.7619		1.7653	4.1056	3.8215	4.2242	3.4848	3.7578	2.1715	2.5128	2.7112	3.7261	3.0503	2.5018	4.2984
H8	4.6573	5.3510	4.6061	5.3151	1.0939	1.7668	1.7653		3.4258	3.0079	3.9913	2.7685	2.5591	2.1658	3.0569	2.7903	3.7911	2.5991	3.1503	3.7507
C9	1.5268	2.1796	2.1699	2.1712	3.0955	2.8122	4.1056	3.4258		1.0928	1.0951	1.5268	2.1551	2.5759	2.7841	3.9001	4.1635	4.2240	4.7346	2.1455
H10	2.1507	2.4914	2.5138	3.0647	2.7999	2.2526	3.8215	3.0079	1.0928		1.7533	2.1609	2.4812	2.8626	3.1885	4.2691	4.7663	4.4771	4.9972	3.0540
H11	2.1581	2.5094	3.0701	2.5137	3.3760	2.9690	4.2242	3.9913	1.0951	1.7533		2.1520	3.0564	2.7686	2.5276	4.1604	4.3425	4.7247	4.8545	2.5274
C12	2.5308	3.4866	2.7842	2.7916	2.5346	2.8326	3.4848	2.7685	1.5268	2.1609	2.1520		1.0974	1.5302	2.1393	2.5062	2.7424	2.7717	3.4681	1.0963
H13	2.7916	3.7853	2.5984	3.1704	2.7757	3.1917	3.7578	2.5591	2.1551	2.4812	3.0564	1.0974		2.1517	3.0451	2.7423	3.0810	2.5543	3.7533	1.7539
C14	3.9190	4.7432	4.2468	4.1976	1.5277	2.1868	2.1715	2.1658	2.5759	2.8626	2.7686	1.5302	2.1517		1.0970	1.5275	2.1775	2.1661	2.1773	2.1490
H15	4.1647	4.8677	4.7333	4.3250	2.1431	2.4816	2.5128	3.0569	2.7841	3.1885	2.5276	2.1393	3.0451	1.0970		2.1423	2.4964	3.0570	2.4926	2.4801
C16	5.0286	5.9786	5.1925	5.1221	2.5046	3.4695	2.7112	2.7903	3.9001	4.2691	4.1604	2.5062	2.7423	1.5275	2.1423		1.0921	1.0934	1.0921	2.6760
H17	5.0928	6.0865	5.3089	4.9509	3.4665	4.3272	3.7261	3.7911	4.1635	4.7663	4.3425	2.7424	3.0810	2.1775	2.4964	1.0921		1.7659	1.7676	2.4516
H18	5.2070	6.2000	5.1398	5.3780	2.7609	3.7875	3.0503	2.5991	4.2240	4.4771	4.7247	2.7717	2.5543	2.1661	3.0570	1.0934	1.7659		1.7653	3.0373
H19	5.9827	6.8762	6.2015	6.1048	2.7501	3.7393	2.5018	3.1503	4.7346	4.9972	4.8545	3.4681	3.7533	2.1773	2.4926	1.0921	1.7676	1.7653		3.6850
H20	2.7003	3.7187	3.0255	2.5092	3.4698	3.8353	4.2984	3.7507	2.1455	3.0540	2.5274	1.0963	1.7539	2.1490	2.4801	2.6760	2.4516	3.0373	3.6850

picture of Pentane, 2-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	H10	109.245	C1	C9	H11	109.695
C1	C9	C12	111.952	H2	C1	H3	107.821
H2	C1	H4	107.875	H2	C1	C9	111.637
H3	C1	H4	107.616	H3	C1	C9	110.807
H4	C1	C9	110.919	C5	C14	C12	111.961
C5	C14	H15	108.354	C5	C14	C16	110.122
H6	C5	H7	107.640	H6	C5	H8	107.956
H6	C5	C14	112.192	H7	C5	H8	107.712
H7	C5	C14	110.863	H8	C5	C14	110.310
C9	C12	H13	109.326	C9	C12	C14	114.839
C9	C12	H20	108.644	H10	C9	H11	106.523
H10	C9	C12	110.054	H11	C9	C12	109.224
C12	C14	H15	107.897	C12	C14	C16	110.093
H13	C12	C14	108.828	H13	C12	H20	106.168
C14	C12	H20	108.683	C14	C16	H17	111.363
C14	C16	H18	110.377	C14	C16	H19	111.349
H15	C14	C16	108.303	H17	C16	H18	107.801
H17	C16	H19	108.051	H18	C16	H19	107.750

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₄ (Pentane, 2-methyl-)

using model chemistry: MP2/6-31G(2df,p)

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 C6H14 (Pentane, 2-methyl-)

using model chemistry: MP2/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₁₄ (Pentane, 2-methyl-)