CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31G*

	hartrees
Energy at 0K	-290.206490
Energy at 298.15K	-290.223072
HF Energy	-289.223897
Nuclear repulsion energy	333.110705

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3482	3281	0.63
2	A	3209	3023	16.03
3	A	3182	2998	31.03
4	A	3151	2969	46.61
5	A	3144	2962	36.42
6	A	3135	2954	37.71
7	A	3130	2949	34.29
8	A	3097	2918	22.66
9	A	3089	2910	35.98
10	A	3085	2906	21.81
11	A	3081	2903	22.32
12	A	3074	2896	27.96
13	A	3065	2888	7.79
14	A	1563	1473	1.95
15	A	1562	1472	1.91
16	A	1557	1467	12.23
17	A	1549	1459	10.38
18	A	1545	1456	3.15
19	A	1540	1451	0.48
20	A	1512	1425	17.82
21	A	1464	1379	9.70
22	A	1434	1351	7.05
23	A	1433	1350	0.87
24	A	1425	1342	0.01
25	A	1408	1327	1.03
26	A	1401	1320	2.02
27	A	1373	1294	0.59
28	A	1344	1266	4.88
29	A	1323	1247	6.73
30	A	1286	1211	6.42
31	A	1239	1168	4.49
32	A	1214	1144	9.01
33	A	1180	1112	23.17
34	A	1154	1087	3.12
35	A	1135	1069	2.47
36	A	1104	1040	5.25
37	A	1028	969	5.99
38	A	1015	956	0.19
39	A	996	938	2.05
40	A	961	905	24.48
41	A	917	864	2.93
42	A	887	836	2.23
43	A	878	827	44.95
44	A	839	790	12.62
45	A	790	745	49.47
46	A	579	545	1.13
47	A	489	460	5.46
48	A	467	440	0.67
49	A	434	409	1.22
50	A	349	329	0.68
51	A	323	304	1.01
52	A	265	249	1.88
53	A	239	225	1.52
54	A	160	150	0.87

Unscaled Zero Point Vibrational Energy (zpe) 42140.9 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 39705.1 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/6-31G*

A	B	C
0.14463	0.07595	0.05499

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

Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.866	-0.059	0.292
C2	-1.217	1.232	-0.199
C3	0.266	1.260	0.169
C4	0.983	0.004	-0.331
N5	0.342	-1.237	0.118
C6	-1.084	-1.270	-0.215
C7	2.447	-0.020	0.076
H8	-2.913	-0.118	-0.033
H9	-1.872	-0.071	1.390
H10	-1.317	1.292	-1.292
H11	-1.733	2.107	0.212
H12	0.749	2.158	-0.239
H13	0.373	1.309	1.262
H14	0.923	-0.007	-1.430
H15	0.438	-1.291	1.136
H16	-1.505	-2.202	0.177
H17	-1.160	-1.321	-1.309
H18	2.930	-0.925	-0.301
H19	2.539	-0.011	1.168
H20	2.977	0.854	-0.313

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		1.5266	2.5104	2.9179	2.5091	1.5281	4.3194	1.0971	1.0986	2.1527	2.1720	3.4691	2.7982	3.2784	2.7463	2.1765	2.1575	4.9096	4.4920	4.9659
C2	1.5266		1.5276	2.5232	2.9371	2.5052	3.8819	2.1738	2.1577	1.0984	1.0961	2.1728	2.1609	2.7617	3.2997	3.4668	2.7843	4.6751	4.1855	4.2123
C3	2.5104	1.5276		1.5308	2.4990	2.8929	2.5315	3.4701	2.7995	2.1536	2.1710	1.0975	1.0999	2.1429	2.7340	3.8888	3.2984	3.4777	2.7895	2.7836
C4	2.9179	2.5232	1.5308		1.4673	2.4308	1.5194	3.9095	3.3353	2.8060	3.4781	2.1686	2.1482	1.1005	2.0309	3.3638	2.7031	2.1568	2.1600	2.1675
N5	2.5091	2.9371	2.4990	1.4673		1.4646	2.4319	3.4453	2.8074	3.3368	3.9369	3.4376	2.7919	2.0607	1.0234	2.0845	2.0738	2.6397	2.7263	3.3916
C6	1.5281	2.5052	2.8929	2.4308	1.4646		3.7568	2.1692	2.1531	2.7881	3.4652	3.8866	3.3101	2.6641	2.0352	1.0956	1.0979	4.0291	4.0770	4.5839
C7	4.3194	3.8819	2.5315	1.5194	2.4319	3.7568		5.3620	4.5156	4.2144	4.6925	2.7801	2.7347	2.1422	2.6027	4.5153	4.0770	1.0923	1.0960	1.0939
H8	1.0971	2.1738	3.4701	3.9095	3.4453	2.1692	5.3620		1.7638	2.4731	2.5302	4.3156	3.8093	4.0836	3.7381	2.5245	2.4796	5.9040	5.5834	5.9760
H9	1.0986	2.1577	2.7995	3.3353	2.8074	2.1531	4.5156	1.7638		3.0593	2.4810	3.8069	2.6391	3.9713	2.6254	2.4798	3.0589	5.1622	4.4174	5.2225
H10	2.1527	1.0984	2.1536	2.8060	3.3368	2.7881	4.2144	2.4731	3.0593		1.7600	2.4749	3.0624	2.5929	3.9552	3.7946	2.6174	4.8920	4.7553	4.4260
H11	2.1720	1.0961	2.1710	3.4781	3.9369	3.4652	4.6925	2.5302	2.4810	1.7600		2.5224	2.4850	3.7705	4.1374	4.3158	3.7939	5.5855	4.8630	4.9019
H12	3.4691	2.1728	1.0975	2.1686	3.4376	3.8866	2.7801	4.3156	3.8069	2.4749	2.5224		1.7645	2.4767	3.7256	4.9254	4.1097	3.7771	3.1441	2.5828
H13	2.7982	2.1609	1.0999	2.1482	2.7919	3.3101	2.7347	3.8093	2.6391	3.0624	2.4850	1.7645		3.0464	2.6046	4.1275	3.9852	3.7380	2.5382	3.0770
H14	3.2784	2.7617	2.1429	1.1005	2.0607	2.6641	2.1422	4.0836	3.9713	2.5929	3.7705	2.4767	3.0464		2.9094	3.6461	2.4659	2.4789	3.0590	2.4917
H15	2.7463	3.2997	2.7340	2.0309	1.0234	2.0352	2.6027	3.7381	2.6254	3.9552	4.1374	3.7256	2.6046	2.9094		2.3504	2.9211	2.8987	2.4604	3.6256
H16	2.1765	3.4668	3.8888	3.3638	2.0845	1.0956	4.5153	2.5245	2.4798	3.7946	4.3158	4.9254	4.1275	3.6461	2.3504		1.7617	4.6390	4.7049	5.4468
H17	2.1575	2.7843	3.2984	2.7031	2.0738	1.0979	4.0770	2.4796	3.0589	2.6174	3.7939	4.1097	3.9852	2.4659	2.9211	1.7617		4.2307	4.6406	4.7792
H18	4.9096	4.6751	3.4777	2.1568	2.6397	4.0291	1.0923	5.9040	5.1622	4.8920	5.5855	3.7771	3.7380	2.4789	2.8987	4.6390	4.2307		1.7735	1.7804
H19	4.4920	4.1855	2.7895	2.1600	2.7263	4.0770	1.0960	5.5834	4.4174	4.7553	4.8630	3.1441	2.5382	3.0590	2.4604	4.7049	4.6406	1.7735		1.7695
H20	4.9659	4.2123	2.7836	2.1675	3.3916	4.5839	1.0939	5.9760	5.2225	4.4260	4.9019	2.5828	3.0770	2.4917	3.6256	5.4468	4.7792	1.7804	1.7695

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	110.560	C1	C2	H10	109.090
C1	C2	H11	110.755	C1	C6	N5	113.923
C1	C6	H16	111.036	C1	C6	H17	109.393
C2	C1	C6	110.197	C2	C1	H8	110.833
C2	C1	H9	109.476	C2	C3	C4	111.176
C2	C3	H12	110.654	C2	C3	H13	109.578
C3	C2	H10	109.094	C3	C2	H11	110.599
C3	C4	N5	112.913	C3	C4	C7	112.186
C3	C4	H14	107.937	C4	C3	H12	110.104
C4	C3	H13	108.377	C4	N5	C6	112.012
C4	N5	H15	107.925	C4	C7	H18	110.276
C4	C7	H19	110.308	C4	C7	H20	111.036
N5	C4	C7	109.014	N5	C4	H14	105.860
N5	C6	H16	108.146	N5	C6	H17	107.177
C6	C1	H8	110.363	C6	C1	H9	109.010
C6	N5	H15	108.460	C7	C4	H14	108.653
H8	C1	H9	106.887	H10	C2	H11	106.640
H12	C3	H13	106.826	H16	C6	H17	106.860
H18	C7	H19	108.282	H18	C7	H20	109.050
H19	C7	H20	107.809

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/6-31G*

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=FULL/6-31G*

States and conformations

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