CCCBDB calculation results Page

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

Energy calculated at MP2/aug-cc-pVDZ

	hartrees
Energy at 0K	-290.330222
Energy at 298.15K
HF Energy	-289.259882
Nuclear repulsion energy	331.326850

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/aug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at MP2/aug-cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.874	-0.055	0.301
C2	-1.220	1.240	-0.204
C3	0.269	1.264	0.171
C4	0.988	0.002	-0.336
N5	0.342	-1.247	0.112
C6	-1.094	-1.274	-0.215
C7	2.458	-0.020	0.080
H8	-2.927	-0.115	-0.024
H9	-1.870	-0.064	1.407
H10	-1.317	1.289	-1.305
H11	-1.738	2.125	0.203
H12	0.759	2.165	-0.241
H13	0.376	1.309	1.272
H14	0.928	-0.007	-1.442
H15	0.446	-1.309	1.131
H16	-1.519	-2.211	0.181
H17	-1.175	-1.319	-1.317
H18	2.959	-0.915	-0.319
H19	2.541	-0.037	1.180
H20	2.982	0.878	-0.285

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20
C1		1.5356	2.5197	2.9323	2.5233	1.5365	4.3372	1.1043	1.1062	2.1666	2.1858	3.4860	2.8043	3.2997	2.7645	2.1887	2.1691	4.9475	4.5017	4.9790
C2	1.5356		1.5362	2.5354	2.9541	2.5171	3.8984	2.1866	2.1724	1.1063	1.1031	2.1853	2.1755	2.7749	3.3251	3.4852	2.7912	4.7034	4.2070	4.2188
C3	2.5197	1.5362		1.5390	2.5132	2.9070	2.5394	3.4868	2.8056	2.1670	2.1840	1.1048	1.1077	2.1566	2.7525	3.9085	3.3129	3.4963	2.8065	2.7780
C4	2.9323	2.5354	1.5390		1.4756	2.4447	1.5274	3.9295	3.3487	2.8127	3.4972	2.1773	2.1614	1.1080	2.0404	3.3834	2.7179	2.1735	2.1710	2.1784
N5	2.5233	2.9541	2.5132	1.4756		1.4732	2.4458	3.4627	2.8232	3.3457	3.9628	3.4554	2.8073	2.0733	1.0254	2.0970	2.0858	2.6728	2.7277	3.4119
C6	1.5365	2.5171	2.9070	2.4447	1.4732		3.7780	2.1775	2.1675	2.7939	3.4844	3.9064	3.3235	2.6830	2.0454	1.1025	1.1057	4.0699	4.0856	4.6094
C7	4.3372	3.8984	2.5394	1.5274	2.4458	3.7780		5.3869	4.5273	4.2287	4.7138	2.7860	2.7431	2.1581	2.6103	4.5413	4.1031	1.1003	1.1041	1.1017
H8	1.1043	2.1866	3.4868	3.9295	3.4627	2.1775	5.3869		1.7800	2.4906	2.5458	4.3398	3.8235	4.1088	3.7602	2.5339	2.4885	5.9476	5.6002	5.9977
H9	1.1062	2.1724	2.8056	3.3487	2.8232	2.1675	4.5273	1.7800		3.0811	2.5015	3.8210	2.6361	3.9938	2.6442	2.4974	3.0789	5.1986	4.4176	5.2246
H10	2.1666	1.1063	2.1670	2.8127	3.3457	2.7939	4.2287	2.4906	3.0811		1.7752	2.4922	3.0839	2.5954	3.9739	3.8076	2.6122	4.9105	4.7775	4.4377
H11	2.1858	1.1031	2.1840	3.4972	3.9628	3.4844	4.7138	2.5458	2.5015	1.7752		2.5369	2.5052	3.7889	4.1739	4.3414	3.8066	5.6189	4.8930	4.9064
H12	3.4860	2.1853	1.1048	2.1773	3.4554	3.9064	2.7860	4.3398	3.8210	2.4922	2.5369		1.7806	2.4870	3.7482	4.9514	4.1278	3.7853	3.1695	2.5690
H13	2.8043	2.1755	1.1077	2.1614	2.8073	3.3235	2.7431	3.8235	2.6361	3.0839	2.5052	1.7806		3.0668	2.6231	4.1441	4.0024	3.7620	2.5516	3.0668
H14	3.2997	2.7749	2.1566	1.1080	2.0733	2.6830	2.1581	4.1088	3.9938	2.5954	3.7889	2.4870	3.0668		2.9238	3.6714	2.4820	2.4924	3.0795	2.5181
H15	2.7645	3.3251	2.7525	2.0404	1.0254	2.0454	2.6103	3.7602	2.6442	3.9739	4.1739	3.7482	2.6231	2.9238		2.3614	2.9358	2.9279	2.4517	3.6356
H16	2.1887	3.4852	3.9085	3.3834	2.0970	1.1025	4.5413	2.5339	2.4974	3.8076	4.3414	4.9514	4.1441	3.6714	2.3614		1.7766	4.6882	4.7127	5.4785
H17	2.1691	2.7912	3.3129	2.7179	2.0858	1.1057	4.1031	2.4885	3.0789	2.6122	3.8066	4.1278	4.0024	2.4820	2.9358	1.7766		4.2717	4.6575	4.8138
H18	4.9475	4.7034	3.4963	2.1735	2.6728	4.0699	1.1003	5.9476	5.1986	4.9105	5.6189	3.7853	3.7620	2.4924	2.9279	4.6882	4.2717		1.7871	1.7929
H19	4.5017	4.2070	2.8065	2.1710	2.7277	4.0856	1.1041	5.6002	4.4176	4.7775	4.8930	3.1695	2.5516	3.0795	2.4517	4.7127	4.6575	1.7871		1.7830
H20	4.9790	4.2188	2.7780	2.1784	3.4119	4.6094	1.1017	5.9977	5.2246	4.4377	4.9064	2.5690	3.0668	2.5181	3.6356	5.4785	4.8138	1.7929	1.7830

picture of 2-Methylpiperidine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	110.222	C1	C2	H10	109.108
C1	C2	H11	110.799	C1	C6	N5	113.922
C1	C6	H16	110.996	C1	C6	H17	109.275
C2	C1	C6	110.038	C2	C1	H8	110.784
C2	C1	H9	109.562	C2	C3	C4	111.070
C2	C3	H12	110.613	C2	C3	H13	109.675
C3	C2	H10	109.093	C3	C2	H11	110.612
C3	C4	N5	112.941	C3	C4	C7	111.815
C3	C4	H14	108.016	C4	C3	H12	109.796
C4	C3	H13	108.401	C4	N5	C6	111.999
C4	N5	H15	107.982	C4	C7	H18	110.556
C4	C7	H19	110.137	C4	C7	H20	110.864
N5	C4	C7	109.053	N5	C4	H14	105.860
N5	C6	H16	108.140	N5	C6	H17	107.090
C6	C1	H8	110.010	C6	C1	H9	109.124
C6	N5	H15	108.568	C7	C4	H14	108.911
H8	C1	H9	107.266	H10	C2	H11	106.925
H12	C3	H13	107.180	H16	C6	H17	107.131
H18	C7	H19	108.329	H18	C7	H20	109.016
H19	C7	H20	107.858

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₃N (2-Methylpiperidine)

using model chemistry: MP2/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 C6H13N (2-Methylpiperidine)

using model chemistry: MP2/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₃N (2-Methylpiperidine)