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	-290.438362
Energy at 298.15K
HF Energy	-289.260672
Nuclear repulsion energy	333.445740

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)
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	-1.864	-0.059	0.299
C2	-1.217	1.231	-0.204
C3	0.265	1.260	0.170
C4	0.980	0.003	-0.334
N5	0.344	-1.237	0.114
C6	-1.081	-1.269	-0.215
C7	2.444	-0.018	0.078
H8	-2.909	-0.121	-0.019
H9	-1.859	-0.069	1.395
H10	-1.314	1.279	-1.295
H11	-1.734	2.107	0.198
H12	0.749	2.155	-0.234
H13	0.369	1.304	1.262
H14	0.920	-0.004	-1.431
H15	0.441	-1.289	1.126
H16	-1.503	-2.200	0.173
H17	-1.162	-1.313	-1.307
H18	2.932	-0.918	-0.298
H19	2.530	-0.013	1.168
H20	2.971	0.859	-0.301

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		1.5281	2.5072	2.9142	2.5087	1.5298	4.3130	1.0942	1.0961	2.1524	2.1723	3.4655	2.7873	3.2784	2.7398	2.1742	2.1548	4.9084	4.4789	4.9576
C2	1.5281		1.5287	2.5210	2.9377	2.5036	3.8785	2.1735	2.1581	1.0961	1.0932	2.1724	2.1607	2.7571	3.2968	3.4630	2.7732	4.6738	4.1802	4.2063
C3	2.5072	1.5287		1.5318	2.4989	2.8901	2.5278	3.4662	2.7884	2.1532	2.1708	1.0948	1.0974	2.1426	2.7281	3.8849	3.2917	3.4750	2.7837	2.7764
C4	2.9142	2.5210	1.5318		1.4644	2.4248	1.5204	3.9039	3.3250	2.7951	3.4751	2.1666	2.1479	1.0985	2.0235	3.3579	2.6957	2.1584	2.1587	2.1673
N5	2.5087	2.9377	2.4989	1.4644		1.4623	2.4283	3.4411	2.8027	3.3261	3.9377	3.4338	2.7882	2.0598	1.0180	2.0832	2.0723	2.6405	2.7182	3.3866
C6	1.5298	2.5036	2.8901	2.4248	1.4623		3.7510	2.1673	2.1534	2.7769	3.4630	3.8818	3.3017	2.6616	2.0284	1.0932	1.0962	4.0291	4.0654	4.5773
C7	4.3130	3.8785	2.5278	1.5204	2.4283	3.7510		5.3543	4.4996	4.2052	4.6885	2.7736	2.7301	2.1444	2.5933	4.5103	4.0737	1.0903	1.0938	1.0915
H8	1.0942	2.1735	3.4662	3.9039	3.4411	2.1673	5.3543		1.7618	2.4766	2.5283	4.3133	3.7966	4.0832	3.7274	2.5163	2.4760	5.9016	5.5678	5.9679
H9	1.0961	2.1581	2.7884	3.3250	2.8027	2.1534	4.4996	1.7618		3.0574	2.4867	3.7945	2.6201	3.9643	2.6167	2.4820	3.0552	5.1515	4.3948	5.2025
H10	2.1524	1.0961	2.1532	2.7951	3.3261	2.7769	4.2052	2.4766	3.0574		1.7575	2.4787	3.0602	2.5798	3.9412	3.7801	2.5959	4.8832	4.7444	4.4185
H11	2.1723	1.0932	2.1708	3.4751	3.9377	3.4630	4.6885	2.5283	2.4867	1.7575		2.5203	2.4896	3.7621	4.1380	4.3127	3.7794	5.5826	4.8598	4.8934
H12	3.4655	2.1724	1.0948	2.1666	3.4338	3.8818	2.7736	4.3133	3.7945	2.4787	2.5203		1.7623	2.4742	3.7157	4.9190	4.1017	3.7699	3.1371	2.5739
H13	2.7873	2.1607	1.0974	2.1479	2.7882	3.3017	2.7301	3.7966	2.6201	3.0602	2.4896	1.7623		3.0440	2.5975	4.1188	3.9736	3.7332	2.5326	3.0680
H14	3.2784	2.7571	2.1426	1.0985	2.0598	2.6616	2.1444	4.0832	3.9643	2.5798	3.7621	2.4742	3.0440		2.9024	3.6424	2.4627	2.4834	3.0577	2.4953
H15	2.7398	3.2968	2.7281	2.0235	1.0180	2.0284	2.5933	3.7274	2.6167	3.9412	4.1380	3.7157	2.5975	2.9024		2.3487	2.9142	2.8937	2.4483	3.6131
H16	2.1742	3.4630	3.8849	3.3579	2.0832	1.0932	4.5103	2.5163	2.4820	3.7801	4.3127	4.9190	4.1188	3.6424	2.3487		1.7589	4.6406	4.6942	5.4402
H17	2.1548	2.7732	3.2917	2.6957	2.0723	1.0962	4.0737	2.4760	3.0552	2.5959	3.7794	4.1017	3.9736	2.4627	2.9142	1.7589		4.2354	4.6313	4.7761
H18	4.9084	4.6738	3.4750	2.1584	2.6405	4.0291	1.0903	5.9016	5.1515	4.8832	5.5826	3.7699	3.7332	2.4834	2.8937	4.6406	4.2354		1.7690	1.7767
H19	4.4789	4.1802	2.7837	2.1587	2.7182	4.0654	1.0938	5.5678	4.3948	4.7444	4.8598	3.1371	2.5326	3.0577	2.4483	4.6942	4.6313	1.7690		1.7649
H20	4.9576	4.2063	2.7764	2.1673	3.3866	4.5773	1.0915	5.9679	5.2025	4.4185	4.8934	2.5739	3.0680	2.4953	3.6131	5.4402	4.7761	1.7767	1.7649

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	110.209	C1	C2	H10	109.101
C1	C2	H11	110.849	C1	C6	N5	113.933
C1	C6	H16	110.879	C1	C6	H17	109.165
C2	C1	C6	109.919	C2	C1	H8	110.880
C2	C1	H9	109.549	C2	C3	C4	110.915
C2	C3	H12	110.711	C2	C3	H13	109.634
C3	C2	H10	109.122	C3	C2	H11	110.683
C3	C4	N5	113.007	C3	C4	C7	111.826
C3	C4	H14	107.958	C4	C3	H12	110.038
C4	C3	H13	108.430	C4	N5	C6	111.887
C4	N5	H15	107.838	C4	C7	H18	110.446
C4	C7	H19	110.264	C4	C7	H20	111.084
N5	C4	C7	108.870	N5	C4	H14	106.086
N5	C6	H16	108.350	N5	C6	H17	107.317
C6	C1	H8	110.267	C6	C1	H9	109.066
C6	N5	H15	108.397	C7	C4	H14	108.860
H8	C1	H9	107.101	H10	C2	H11	106.791
H12	C3	H13	107.004	H16	C6	H17	106.907
H18	C7	H19	108.180	H18	C7	H20	109.044
H19	C7	H20	107.733

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

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

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

States and conformations

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