CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-291.268355
Energy at 298.15K	-291.284589
HF Energy	-291.268355
Nuclear repulsion energy	331.629743

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

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3447	3327	2.76
2	A	3117	3008	25.98
3	A	3091	2983	47.86
4	A	3069	2961	60.19
5	A	3060	2953	60.19
6	A	3054	2947	64.38
7	A	3047	2940	55.53
8	A	3023	2917	36.38
9	A	3010	2905	46.21
10	A	3008	2902	21.70
11	A	3003	2898	23.22
12	A	2998	2893	35.91
13	A	2984	2880	10.41
14	A	1512	1459	0.76
15	A	1507	1454	4.01
16	A	1505	1453	7.13
17	A	1493	1441	7.42
18	A	1490	1438	1.22
19	A	1487	1435	1.05
20	A	1471	1420	9.60
21	A	1411	1362	4.75
22	A	1391	1342	5.83
23	A	1382	1333	2.75
24	A	1375	1327	1.62
25	A	1362	1315	3.06
26	A	1360	1312	3.00
27	A	1329	1283	0.71
28	A	1300	1255	6.50
29	A	1280	1235	5.09
30	A	1237	1194	6.43
31	A	1195	1153	4.67
32	A	1167	1126	12.05
33	A	1124	1084	22.35
34	A	1105	1066	4.55
35	A	1091	1052	4.83
36	A	1060	1023	4.01
37	A	987	952	4.70
38	A	971	937	0.31
39	A	957	924	1.19
40	A	919	886	18.11
41	A	877	847	1.94
42	A	851	821	0.26
43	A	834	805	35.05
44	A	803	775	10.96
45	A	749	723	49.80
46	A	543	524	0.89
47	A	455	439	3.20
48	A	443	428	1.89
49	A	416	401	1.08
50	A	318	307	0.52
51	A	300	290	0.70
52	A	240	232	1.90
53	A	212	204	0.72
54	A	147	141	0.74

Unscaled Zero Point Vibrational Energy (zpe) 40782.4 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 39355.0 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 TPSSh/6-31G(2df,p)

A	B	C
0.14332	0.07514	0.05438

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.879	-0.064	0.290
C2	-1.227	1.237	-0.200
C3	0.266	1.270	0.168
C4	0.988	0.002	-0.332
N5	0.342	-1.237	0.120
C6	-1.083	-1.280	-0.215
C7	2.461	-0.021	0.076
H8	-2.929	-0.117	-0.032
H9	-1.883	-0.078	1.390
H10	-1.327	1.297	-1.293
H11	-1.746	2.111	0.212
H12	0.741	2.176	-0.237
H13	0.374	1.317	1.262
H14	0.932	-0.009	-1.430
H15	0.432	-1.280	1.135
H16	-1.502	-2.214	0.179
H17	-1.159	-1.335	-1.309
H18	2.960	-0.916	-0.311
H19	2.559	-0.026	1.169
H20	2.989	0.862	-0.302

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		1.5359	2.5295	2.9353	2.5181	1.5390	4.3463	1.0993	1.0996	2.1597	2.1806	3.4873	2.8158	3.2966	2.7450	2.1855	2.1662	4.9501	4.5249	4.9910
C2	1.5359		1.5379	2.5395	2.9469	2.5211	3.9063	2.1822	2.1654	1.0994	1.0969	2.1806	2.1689	2.7798	3.2968	3.4824	2.8017	4.7087	4.2191	4.2336
C3	2.5295	1.5379		1.5422	2.5083	2.9101	2.5480	3.4895	2.8165	2.1622	2.1812	1.0997	1.1001	2.1524	2.7322	3.9068	3.3165	3.5015	2.8174	2.7930
C4	2.9353	2.5395	1.5422		1.4684	2.4387	1.5285	3.9310	3.3492	2.8222	3.4956	2.1895	2.1556	1.0997	2.0261	3.3725	2.7122	2.1745	2.1725	2.1776
N5	2.5181	2.9469	2.5083	1.4684		1.4648	2.4434	3.4611	2.8121	3.3476	3.9468	3.4540	2.7978	2.0632	1.0198	2.0881	2.0756	2.6718	2.7351	3.4038
C6	1.5390	2.5211	2.9101	2.4387	1.4648		3.7725	2.1895	2.1587	2.8041	3.4816	3.9074	3.3240	2.6741	2.0293	1.0970	1.0982	4.0600	4.0931	4.6015
C7	4.3463	3.9063	2.5480	1.5285	2.4434	3.7725		5.3925	4.5394	4.2386	4.7183	2.8072	2.7485	2.1461	2.6126	4.5308	4.0933	1.0949	1.0973	1.0956
H8	1.0993	2.1822	3.4895	3.9310	3.4611	2.1895	5.3925		1.7651	2.4817	2.5353	4.3328	3.8264	4.1083	3.7430	2.5446	2.4994	5.9493	5.6189	6.0048
H9	1.0996	2.1654	2.8165	3.3492	2.8121	2.1587	4.5394	1.7651		3.0658	2.4902	3.8229	2.6570	3.9854	2.6209	2.4839	3.0639	5.2007	4.4483	5.2429
H10	2.1597	1.0994	2.1622	2.8222	3.3476	2.8041	4.2386	2.4817	3.0658		1.7614	2.4834	3.0694	2.6138	3.9539	3.8111	2.6374	4.9235	4.7872	4.4500
H11	2.1806	1.0969	2.1812	3.4956	3.9468	3.4816	4.7183	2.5353	2.4902	1.7614		2.5279	2.4948	3.7900	4.1345	4.3319	3.8122	5.6192	4.9004	4.9237
H12	3.4873	2.1806	1.0997	2.1895	3.4540	3.9074	2.8072	4.3328	3.8229	2.4834	2.5279		1.7653	2.4969	3.7307	4.9468	4.1335	3.8057	3.1821	2.6045
H13	2.8158	2.1689	1.1001	2.1556	2.7978	3.3240	2.7485	3.8264	2.6570	3.0694	2.4948	1.7653		3.0524	2.6011	4.1424	3.9993	3.7611	2.5668	3.0812
H14	3.2966	2.7798	2.1524	1.0997	2.0632	2.6741	2.1461	4.1083	3.9854	2.6138	3.7900	2.4969	3.0524		2.9059	3.6571	2.4792	2.4869	3.0661	2.5019
H15	2.7450	3.2968	2.7322	2.0261	1.0198	2.0293	2.6126	3.7430	2.6209	3.9539	4.1345	3.7307	2.6011	2.9059		2.3507	2.9173	2.9346	2.4698	3.6320
H16	2.1855	3.4824	3.9068	3.3725	2.0881	1.0970	4.5308	2.5446	2.4839	3.8111	4.3319	4.9468	4.1424	3.6571	2.3507		1.7624	4.6724	4.7181	5.4644
H17	2.1662	2.8017	3.3165	2.7122	2.0756	1.0982	4.0933	2.4994	3.0639	2.6374	3.8122	4.1335	3.9993	2.4792	2.9173	1.7624		4.2590	4.6565	4.8007
H18	4.9501	4.7087	3.5015	2.1745	2.6718	4.0600	1.0949	5.9493	5.2007	4.9235	5.6192	3.8057	3.7611	2.4869	2.9346	4.6724	4.2590		1.7725	1.7777
H19	4.5249	4.2191	2.8174	2.1725	2.7351	4.0931	1.0973	5.6189	4.4483	4.7872	4.9004	3.1821	2.5668	3.0661	2.4698	4.7181	4.6565	1.7725		1.7712
H20	4.9910	4.2336	2.7930	2.1776	3.4038	4.6015	1.0956	6.0048	5.2429	4.4500	4.9237	2.6045	3.0812	2.5019	3.6320	5.4644	4.8007	1.7777	1.7712

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	110.756	C1	C2	H10	108.949
C1	C2	H11	110.739	C1	C6	N5	113.902
C1	C6	H16	110.898	C1	C6	H17	109.310
C2	C1	C6	110.148	C2	C1	H8	110.718
C2	C1	H9	109.382	C2	C3	C4	111.069
C2	C3	H12	110.421	C2	C3	H13	109.483
C3	C2	H10	109.000	C3	C2	H11	110.640
C3	C4	N5	112.822	C3	C4	C7	112.155
C3	C4	H14	107.950	C4	C3	H12	110.833
C4	C3	H13	108.168	C4	N5	C6	112.488
C4	N5	H15	107.661	C4	C7	H18	110.893
C4	C7	H19	110.589	C4	C7	H20	111.096
N5	C4	C7	109.223	N5	C4	H14	106.023
N5	C6	H16	108.336	N5	C6	H17	107.293
C6	C1	H8	111.073	C6	C1	H9	108.649
C6	N5	H15	108.178	C7	C4	H14	108.386
H8	C1	H9	106.780	H10	C2	H11	106.640
H12	C3	H13	106.736	H16	C6	H17	106.803
H18	C7	H19	107.905	H18	C7	H20	108.494
H19	C7	H20	107.741

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

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

States and conformations

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