CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G*

	hartrees
Energy at 0K	-290.173645
Energy at 298.15K	-290.190213
HF Energy	-289.223837
Nuclear repulsion energy	332.769943

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*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3481	3283	0.67
2	A	3207	3024	16.21
3	A	3181	3000	31.38
4	A	3150	2971	47.09
5	A	3143	2963	36.65
6	A	3134	2956	37.78
7	A	3129	2951	34.38
8	A	3096	2920	22.77
9	A	3088	2912	35.99
10	A	3084	2908	21.93
11	A	3080	2905	22.62
12	A	3073	2898	27.97
13	A	3065	2890	7.96
14	A	1563	1474	2.06
15	A	1562	1473	1.69
16	A	1557	1468	12.03
17	A	1548	1460	10.12
18	A	1545	1457	3.05
19	A	1540	1452	0.46
20	A	1511	1425	17.62
21	A	1462	1379	9.48
22	A	1433	1351	6.71
23	A	1431	1349	1.25
24	A	1423	1342	0.01
25	A	1407	1326	1.16
26	A	1399	1319	2.06
27	A	1371	1293	0.58
28	A	1343	1266	5.07
29	A	1322	1246	6.77
30	A	1284	1211	6.29
31	A	1238	1168	4.58
32	A	1213	1143	8.88
33	A	1178	1111	23.38
34	A	1152	1086	3.15
35	A	1133	1068	2.41
36	A	1103	1040	5.30
37	A	1026	968	5.94
38	A	1013	956	0.19
39	A	994	938	1.98
40	A	960	905	25.13
41	A	916	863	2.99
42	A	886	835	2.23
43	A	877	827	45.06
44	A	838	790	12.53
45	A	789	744	48.04
46	A	578	545	1.13
47	A	488	460	5.42
48	A	466	439	0.66
49	A	433	409	1.22
50	A	348	329	0.68
51	A	322	303	0.99
52	A	264	249	1.88
53	A	238	225	1.49
54	A	159	150	0.87

Unscaled Zero Point Vibrational Energy (zpe) 42109.6 cm^-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 39709.3 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 MP2/6-31G*

A	B	C
0.14431	0.07578	0.05486

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

Geometric Data calculated at MP2/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.871	-0.062	0.290
C2	-1.219	1.233	-0.199
C3	0.267	1.265	0.167
C4	0.983	0.002	-0.330
N5	0.343	-1.236	0.120
C6	-1.080	-1.273	-0.216
C7	2.448	-0.021	0.076
H8	-2.920	-0.115	-0.031
H9	-1.872	-0.077	1.388
H10	-1.319	1.291	-1.291
H11	-1.738	2.106	0.213
H12	0.744	2.168	-0.237
H13	0.375	1.310	1.260
H14	0.927	-0.008	-1.427
H15	0.431	-1.277	1.137
H16	-1.500	-2.206	0.177
H17	-1.155	-1.325	-1.308
H18	2.941	-0.915	-0.313
H19	2.540	-0.027	1.167
H20	2.974	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		1.5291	2.5186	2.9212	2.5115	1.5322	4.3244	1.0986	1.0980	2.1523	2.1737	3.4766	2.8043	3.2825	2.7373	2.1794	2.1592	4.9237	4.4968	4.9669
C2	1.5291		1.5313	2.5263	2.9387	2.5096	3.8856	2.1760	2.1583	1.0979	1.0962	2.1754	2.1625	2.7663	3.2872	3.4709	2.7887	4.6835	4.1932	4.2107
C3	2.5186	1.5313		1.5341	2.5020	2.8985	2.5333	3.4783	2.8045	2.1550	2.1748	1.0990	1.0988	2.1441	2.7248	3.8948	3.3028	3.4833	2.7986	2.7764
C4	2.9212	2.5263	1.5341		1.4648	2.4287	1.5202	3.9166	3.3336	2.8083	3.4821	2.1809	2.1465	1.0986	2.0231	3.3620	2.7007	2.1622	2.1596	2.1681
N5	2.5115	2.9387	2.5020	1.4648		1.4627	2.4312	3.4537	2.8036	3.3376	3.9382	3.4461	2.7895	2.0593	1.0219	2.0837	2.0719	2.6531	2.7172	3.3909
C6	1.5322	2.5096	2.8985	2.4287	1.4627		3.7555	2.1821	2.1517	2.7908	3.4694	3.8950	3.3114	2.6637	2.0284	1.0962	1.0966	4.0382	4.0704	4.5825
C7	4.3244	3.8856	2.5333	1.5202	2.4312	3.7555		5.3702	4.5159	4.2170	4.6973	2.7915	2.7335	2.1387	2.6023	4.5140	4.0748	1.0930	1.0952	1.0942
H8	1.0986	2.1760	3.4783	3.9166	3.4537	2.1821	5.3702		1.7640	2.4748	2.5279	4.3219	3.8146	4.0935	3.7345	2.5370	2.4923	5.9222	5.5903	5.9802
H9	1.0980	2.1583	2.8045	3.3336	2.8036	2.1517	4.5159	1.7640		3.0580	2.4830	3.8113	2.6435	3.9702	2.6097	2.4779	3.0565	5.1735	4.4180	5.2173
H10	2.1523	1.0979	2.1550	2.8083	3.3376	2.7908	4.2170	2.4748	3.0580		1.7606	2.4774	3.0623	2.5982	3.9437	3.7974	2.6215	4.8965	4.7614	4.4264
H11	2.1737	1.0962	2.1748	3.4821	3.9382	3.4694	4.6973	2.5279	2.4830	1.7606		2.5229	2.4889	3.7759	4.1236	4.3196	3.7985	5.5944	4.8742	4.9000
H12	3.4766	2.1754	1.0990	2.1809	3.4461	3.8950	2.7915	4.3219	3.8113	2.4774	2.5229		1.7649	2.4871	3.7219	4.9340	4.1182	3.7869	3.1646	2.5849
H13	2.8043	2.1625	1.0988	2.1465	2.7895	3.3114	2.7335	3.8146	2.6435	3.0623	2.4889	1.7649		3.0433	2.5898	4.1292	3.9851	3.7431	2.5460	3.0651
H14	3.2825	2.7663	2.1441	1.0986	2.0593	2.6637	2.1387	4.0935	3.9702	2.5982	3.7759	2.4871	3.0433		2.9033	3.6461	2.4664	2.4744	3.0548	2.4927
H15	2.7373	3.2872	2.7248	2.0231	1.0219	2.0284	2.6023	3.7345	2.6097	3.9437	4.1236	3.7219	2.5898	2.9033		2.3486	2.9155	2.9207	2.4510	3.6203
H16	2.1794	3.4709	3.8948	3.3620	2.0837	1.0962	4.5140	2.5370	2.4779	3.7974	4.3196	4.9340	4.1292	3.6461	2.3486		1.7614	4.6506	4.6955	5.4458
H17	2.1592	2.7887	3.3028	2.7007	2.0719	1.0966	4.0748	2.4923	3.0565	2.6215	3.7985	4.1182	3.9851	2.4664	2.9155	1.7614		4.2354	4.6332	4.7796
H18	4.9237	4.6835	3.4833	2.1622	2.6531	4.0382	1.0930	5.9222	5.1735	4.8965	5.5944	3.7869	3.7431	2.4744	2.9207	4.6506	4.2354		1.7722	1.7777
H19	4.4968	4.1932	2.7986	2.1596	2.7172	4.0704	1.0952	5.5903	4.4180	4.7614	4.8742	3.1646	2.5460	3.0548	2.4510	4.6955	4.6332	1.7722		1.7709
H20	4.9669	4.2107	2.7764	2.1681	3.3909	4.5825	1.0942	5.9802	5.2173	4.4264	4.9000	2.5849	3.0651	2.4927	3.6203	5.4458	4.7796	1.7777	1.7709

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	110.764	C1	C2	H10	108.922
C1	C2	H11	110.694	C1	C6	N5	113.969
C1	C6	H16	110.943	C1	C6	H17	109.326
C2	C1	C6	110.124	C2	C1	H8	110.736
C2	C1	H9	109.385	C2	C3	C4	111.004
C2	C3	H12	110.513	C2	C3	H13	109.517
C3	C2	H10	108.989	C3	C2	H11	110.632
C3	C4	N5	113.067	C3	C4	C7	112.079
C3	C4	H14	107.912	C4	C3	H12	110.753
C4	C3	H13	108.087	C4	N5	C6	112.113
C4	N5	H15	107.549	C4	C7	H18	110.604
C4	C7	H19	110.267	C4	C7	H20	111.004
N5	C4	C7	109.056	N5	C4	H14	106.016
N5	C6	H16	108.184	N5	C6	H17	107.237
C6	C1	H8	111.006	C6	C1	H9	108.661
C6	N5	H15	108.137	C7	C4	H14	108.430
H8	C1	H9	106.841	H10	C2	H11	106.726
H12	C3	H13	106.840	H16	C6	H17	106.882
H18	C7	H19	108.170	H18	C7	H20	108.738
H19	C7	H20	107.967

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-31G*

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: MP2/6-31G*

States and conformations

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