CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/3-21G*

	hartrees
Energy at 0K	-288.290001
Energy at 298.15K	-288.306489
HF Energy	-287.622954
Nuclear repulsion energy	328.948536

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=FULL/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3377	3201	3.99
2	A	3174	3009	16.39
3	A	3147	2984	38.61
4	A	3133	2971	46.67
5	A	3123	2961	28.16
6	A	3115	2953	32.55
7	A	3111	2949	26.90
8	A	3079	2918	48.45
9	A	3077	2917	11.91
10	A	3073	2913	2.82
11	A	3069	2909	17.15
12	A	3068	2908	18.94
13	A	3057	2898	15.08
14	A	1601	1518	2.24
15	A	1594	1511	9.66
16	A	1588	1505	4.57
17	A	1580	1498	8.39
18	A	1572	1491	0.38
19	A	1571	1489	3.99
20	A	1519	1440	6.60
21	A	1480	1403	9.85
22	A	1437	1362	0.03
23	A	1430	1356	1.27
24	A	1424	1350	0.96
25	A	1419	1345	0.61
26	A	1402	1330	4.51
27	A	1396	1323	0.58
28	A	1359	1288	4.21
29	A	1329	1260	4.04
30	A	1278	1212	3.86
31	A	1239	1174	4.24
32	A	1216	1153	5.97
33	A	1155	1095	7.54
34	A	1129	1070	5.24
35	A	1086	1029	20.99
36	A	1080	1024	2.32
37	A	1047	992	9.00
38	A	996	944	1.72
39	A	981	930	10.17
40	A	938	889	18.48
41	A	918	871	10.60
42	A	849	805	1.64
43	A	844	800	0.79
44	A	814	772	31.00
45	A	728	690	76.69
46	A	568	539	1.72
47	A	474	449	4.16
48	A	463	439	1.60
49	A	430	408	1.64
50	A	339	321	0.62
51	A	314	298	1.43
52	A	264	250	1.76
53	A	233	221	1.84
54	A	157	149	0.95

Unscaled Zero Point Vibrational Energy (zpe) 41921.2 cm^-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 39741.3 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/3-21G*

A	B	C
0.14082	0.07388	0.05353

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

Geometric Data calculated at MP2=FULL/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.893	-0.053	0.303
C2	-1.227	1.251	-0.209
C3	0.275	1.277	0.179
C4	1.000	0.009	-0.343
N5	0.345	-1.259	0.123
C6	-1.114	-1.286	-0.224
C7	2.482	-0.025	0.076
H8	-2.941	-0.103	-0.019
H9	-1.874	-0.061	1.402
H10	-1.313	1.289	-1.304
H11	-1.742	2.130	0.198
H12	0.761	2.176	-0.223
H13	0.369	1.301	1.275
H14	0.931	0.001	-1.439
H15	0.453	-1.328	1.145
H16	-1.541	-2.216	0.168
H17	-1.182	-1.313	-1.319
H18	2.943	-0.947	-0.289
H19	2.559	-0.001	1.171
H20	3.020	0.840	-0.327

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		1.5508	2.5465	2.9650	2.5492	1.5514	4.3813	1.0977	1.0988	2.1722	2.1906	3.5057	2.8096	3.3186	2.8000	2.1963	2.1739	4.9533	4.5357	5.0330
C2	1.5508		1.5518	2.5537	2.9804	2.5399	3.9331	2.1927	2.1756	1.0991	1.0970	2.1932	2.1797	2.7812	3.3627	3.5019	2.7949	4.7144	4.2194	4.2686
C3	2.5465	1.5518		1.5510	2.5377	2.9433	2.5647	3.5056	2.8114	2.1728	2.1902	1.0982	1.1001	2.1630	2.7842	3.9372	3.3286	3.5046	2.7986	2.8251
C4	2.9650	2.5537	1.5510		1.5012	2.4822	1.5406	3.9564	3.3628	2.8127	3.5087	2.1832	2.1645	1.0988	2.0741	3.4162	2.7323	2.1658	2.1724	2.1840
N5	2.5492	2.9804	2.5377	1.5012		1.5002	2.4682	3.4869	2.8278	3.3580	3.9811	3.4773	2.8077	2.0903	1.0306	2.1156	2.1013	2.6483	2.7528	3.4296
C6	1.5514	2.5399	2.9433	2.4822	1.5002		3.8229	2.1868	2.1732	2.7993	3.4993	3.9375	3.3379	2.7043	2.0816	1.0961	1.0972	4.0713	4.1333	4.6498
C7	4.3813	3.9331	2.5647	1.5406	2.4682	3.8229		5.4251	4.5536	4.2466	4.7439	2.8098	2.7680	2.1690	2.6380	4.5821	4.1275	1.0936	1.0973	1.0955
H8	1.0977	2.1927	3.5056	3.9564	3.4869	2.1868	5.4251		1.7771	2.4982	2.5441	4.3527	3.8213	4.1260	3.7917	2.5422	2.5002	5.9504	5.6280	6.0433
H9	1.0988	2.1756	2.8114	3.3628	2.8278	2.1732	4.5536	1.7771		3.0752	2.5035	3.8195	2.6272	3.9928	2.6619	2.5055	3.0740	5.1812	4.4390	5.2680
H10	2.1722	1.0991	2.1728	2.8127	3.3580	2.7993	4.2466	2.4982	3.0752		1.7742	2.5016	3.0787	2.5909	3.9956	3.8086	2.6056	4.9130	4.7724	4.4641
H11	2.1906	1.0970	2.1902	3.5087	3.9811	3.4993	4.7439	2.5441	2.5035	1.7742		2.5390	2.5105	3.7896	4.2041	4.3513	3.8044	5.6262	4.8975	4.9615
H12	3.5057	2.1932	1.0982	2.1832	3.4773	3.9375	2.8098	4.3527	3.8195	2.5016	2.5390		1.7784	2.4982	3.7742	4.9745	4.1419	3.8099	3.1485	2.6261
H13	2.8096	2.1797	1.1001	2.1645	2.8077	3.3379	2.7680	3.8213	2.6272	3.0787	2.5105	1.7784		3.0618	2.6337	4.1526	3.9964	3.7585	2.5500	3.1318
H14	3.3186	2.7812	2.1630	1.0988	2.0903	2.7043	2.1690	4.1260	3.9928	2.5909	3.7896	2.4982	3.0618		2.9452	3.6889	2.4912	2.5035	3.0759	2.5110
H15	2.8000	3.3627	2.7842	2.0741	1.0306	2.0816	2.6380	3.7917	2.6619	3.9956	4.2041	3.7742	2.6337	2.9452		2.3914	2.9577	2.8987	2.4887	3.6685
H16	2.1963	3.5019	3.9372	3.4162	2.1156	1.0961	4.5821	2.5422	2.5055	3.8086	4.3513	4.9745	4.1526	3.6889	2.3914		1.7766	4.6821	4.7660	5.5124
H17	2.1739	2.7949	3.3286	2.7323	2.1013	1.0972	4.1275	2.5002	3.0740	2.6056	3.8044	4.1419	3.9964	2.4912	2.9577	1.7766		4.2672	4.6812	4.8248
H18	4.9533	4.7144	3.5046	2.1658	2.6483	4.0713	1.0936	5.9504	5.1812	4.9130	5.6262	3.8099	3.7585	2.5035	2.8987	4.6821	4.2672		1.7814	1.7892
H19	4.5357	4.2194	2.7986	2.1724	2.7528	4.1333	1.0973	5.6280	4.4390	4.7724	4.8975	3.1485	2.5500	3.0759	2.4887	4.7660	4.6812	1.7814		1.7790
H20	5.0330	4.2686	2.8251	2.1840	3.4296	4.6498	1.0955	6.0433	5.2680	4.4641	4.9615	2.6261	3.1318	2.5110	3.6685	5.5124	4.8248	1.7892	1.7790

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	110.326	C1	C2	H10	108.918
C1	C2	H11	110.475	C1	C6	N5	113.291
C1	C6	H16	110.935	C1	C6	H17	109.121
C2	C1	C6	109.915	C2	C1	H8	110.607
C2	C1	H9	109.199	C2	C3	C4	110.777
C2	C3	H12	110.545	C2	C3	H13	109.378
C3	C2	H10	108.900	C3	C2	H11	110.381
C3	C4	N5	112.480	C3	C4	C7	112.102
C3	C4	H14	108.222	C4	C3	H12	109.815
C4	C3	H13	108.255	C4	N5	C6	111.585
C4	N5	H15	108.579	C4	C7	H18	109.431
C4	C7	H19	109.735	C4	C7	H20	110.760
N5	C4	C7	108.459	N5	C4	H14	105.983
N5	C6	H16	108.137	N5	C6	H17	106.970
C6	C1	H8	110.097	C6	C1	H9	108.973
C6	N5	H15	109.267	C7	C4	H14	109.384
H8	C1	H9	108.005	H10	C2	H11	107.776
H12	C3	H13	107.996	H16	C6	H17	108.196
H18	C7	H19	108.801	H18	C7	H20	109.632
H19	C7	H20	108.449

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

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

using model chemistry: MP2=FULL/3-21G*

States and conformations

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