CCCBDB calculation results Page

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

Energy calculated at MP3/6-31G*

	hartrees
Energy at 0K	-290.233539
Energy at 298.15K	-290.250117
HF Energy	-289.223905
Nuclear repulsion energy	332.259739

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 MP3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3502	3287	1.30
2	A	3194	2998	19.02
3	A	3167	2972	37.20
4	A	3144	2951	46.97
5	A	3135	2943	44.53
6	A	3129	2937	44.98
7	A	3124	2932	39.76
8	A	3092	2903	26.41
9	A	3087	2898	36.53
10	A	3081	2892	23.82
11	A	3077	2888	18.27
12	A	3071	2883	25.69
13	A	3062	2874	6.36
14	A	1566	1470	4.12
15	A	1563	1467	1.52
16	A	1556	1461	11.13
17	A	1552	1457	12.25
18	A	1549	1454	3.03
19	A	1544	1449	0.44
20	A	1529	1435	16.48
21	A	1471	1381	9.57
22	A	1446	1357	6.19
23	A	1439	1350	2.37
24	A	1432	1344	0.19
25	A	1415	1328	1.62
26	A	1406	1320	1.64
27	A	1377	1293	0.49
28	A	1348	1265	5.05
29	A	1325	1244	7.12
30	A	1290	1211	6.05
31	A	1243	1167	4.68
32	A	1217	1142	9.16
33	A	1188	1115	22.48
34	A	1156	1085	3.52
35	A	1137	1067	2.41
36	A	1103	1035	4.53
37	A	1029	966	5.26
38	A	1015	952	0.18
39	A	998	937	2.62
40	A	962	902	26.35
41	A	917	860	2.87
42	A	888	834	10.32
43	A	880	826	39.09
44	A	840	788	12.33
45	A	794	746	41.27
46	A	580	544	1.05
47	A	488	458	5.41
48	A	469	440	0.72
49	A	436	410	1.18
50	A	345	324	0.79
51	A	323	303	0.93
52	A	260	245	2.07
53	A	235	221	1.28
54	A	158	148	0.84

Unscaled Zero Point Vibrational Energy (zpe) 42165.8 cm^-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 39576.8 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 MP3/6-31G*

A	B	C
0.14384	0.07550	0.05463

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

Geometric Data calculated at MP3/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.873	-0.060	0.290
C2	-1.221	1.237	-0.197
C3	0.267	1.265	0.167
C4	0.987	0.003	-0.331
N5	0.342	-1.239	0.120
C6	-1.086	-1.275	-0.215
C7	2.455	-0.021	0.076
H8	-2.918	-0.119	-0.042
H9	-1.886	-0.073	1.389
H10	-1.325	1.304	-1.289
H11	-1.735	2.110	0.222
H12	0.749	2.160	-0.246
H13	0.378	1.320	1.261
H14	0.929	-0.008	-1.430
H15	0.437	-1.292	1.135
H16	-1.507	-2.206	0.181
H17	-1.164	-1.331	-1.309
H18	2.938	-0.926	-0.303
H19	2.549	-0.013	1.169
H20	2.984	0.855	-0.312

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		1.5318	2.5206	2.9276	2.5150	1.5327	4.3339	1.0972	1.0994	2.1575	2.1759	3.4780	2.8134	3.2883	2.7511	2.1795	2.1623	4.9246	4.5095	4.9795
C2	1.5318		1.5325	2.5334	2.9455	2.5159	3.8953	2.1776	2.1621	1.0992	1.0963	2.1764	2.1653	2.7740	3.3048	3.4759	2.7999	4.6894	4.2007	4.2241
C3	2.5206	1.5325		1.5359	2.5055	2.9032	2.5394	3.4789	2.8142	2.1584	2.1746	1.0976	1.1006	2.1471	2.7394	3.8979	3.3119	3.4861	2.8009	2.7889
C4	2.9276	2.5334	1.5359		1.4704	2.4382	1.5237	3.9173	3.3493	2.8210	3.4869	2.1723	2.1538	1.1006	2.0324	3.3704	2.7136	2.1611	2.1660	2.1716
N5	2.5150	2.9455	2.5055	1.4704		1.4672	2.4397	3.4503	2.8165	3.3515	3.9425	3.4433	2.8019	2.0643	1.0216	2.0868	2.0778	2.6493	2.7345	3.3994
C6	1.5327	2.5159	2.9032	2.4382	1.4672		3.7681	2.1726	2.1577	2.8040	3.4743	3.8950	3.3246	2.6724	2.0355	1.0957	1.0985	4.0407	4.0896	4.5952
C7	4.3339	3.8953	2.5394	1.5237	2.4397	3.7681		5.3750	4.5355	4.2323	4.7037	2.7879	2.7415	2.1444	2.6100	4.5255	4.0907	1.0932	1.0971	1.0948
H8	1.0972	2.1776	3.4789	3.9173	3.4503	2.1726	5.3750		1.7645	2.4733	2.5369	4.3224	3.8245	4.0909	3.7435	2.5293	2.4804	5.9170	5.6004	5.9878
H9	1.0994	2.1621	2.8142	3.3493	2.8165	2.1577	4.5355	1.7645		3.0633	2.4803	3.8217	2.6611	3.9842	2.6352	2.4801	3.0634	5.1828	4.4410	5.2414
H10	2.1575	1.0992	2.1584	2.8210	3.3515	2.8040	4.2323	2.4733	3.0633		1.7611	2.4749	3.0664	2.6123	3.9653	3.8101	2.6407	4.9115	4.7740	4.4415
H11	2.1759	1.0963	2.1746	3.4869	3.9425	3.4743	4.7037	2.5369	2.4803	1.7611		2.5289	2.4840	3.7837	4.1386	4.3224	3.8101	5.5978	4.8749	4.9126
H12	3.4780	2.1764	1.0976	2.1723	3.4433	3.8950	2.7879	4.3224	3.8217	2.4749	2.5289		1.7647	2.4776	3.7317	4.9332	4.1212	3.7840	3.1570	2.5888
H13	2.8134	2.1653	1.1006	2.1538	2.8019	3.3246	2.7415	3.8245	2.6611	3.0664	2.4840	1.7647		3.0509	2.6155	4.1408	4.0013	3.7472	2.5495	3.0791
H14	3.2883	2.7740	2.1471	1.1006	2.0643	2.6724	2.1444	4.0909	3.9842	2.6123	3.7837	2.4776	3.0509		2.9107	3.6548	2.4789	2.4799	3.0630	2.4941
H15	2.7511	3.3048	2.7394	2.0324	1.0216	2.0355	2.6100	3.7435	2.6352	3.9653	4.1386	3.7317	2.6155	2.9107		2.3498	2.9222	2.9088	2.4698	3.6327
H16	2.1795	3.4759	3.8979	3.3704	2.0868	1.0957	4.5255	2.5293	2.4801	3.8101	4.3224	4.9332	4.1408	3.6548	2.3498		1.7617	4.6508	4.7152	5.4573
H17	2.1623	2.7999	3.3119	2.7136	2.0778	1.0985	4.0907	2.4804	3.0634	2.6407	3.8101	4.1212	4.0013	2.4789	2.9222	1.7617		4.2434	4.6549	4.7941
H18	4.9246	4.6894	3.4861	2.1611	2.6493	4.0407	1.0932	5.9170	5.1828	4.9115	5.5978	3.7840	3.7472	2.4799	2.9088	4.6508	4.2434		1.7748	1.7817
H19	4.5095	4.2007	2.8009	2.1660	2.7345	4.0896	1.0971	5.6004	4.4410	4.7740	4.8749	3.1570	2.5495	3.0630	2.4698	4.7152	4.6549	1.7748		1.7712
H20	4.9795	4.2241	2.7889	2.1716	3.3994	4.5952	1.0948	5.9878	5.2414	4.4415	4.9126	2.5888	3.0791	2.4941	3.6327	5.4573	4.7941	1.7817	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	110.685	C1	C2	H10	109.077
C1	C2	H11	110.687	C1	C6	N5	113.918
C1	C6	H16	110.945	C1	C6	H17	109.425
C2	C1	C6	110.372	C2	C1	H8	110.766
C2	C1	H9	109.420	C2	C3	C4	111.305
C2	C3	H12	110.590	C2	C3	H13	109.546
C3	C2	H10	109.089	C3	C2	H11	110.525
C3	C4	N5	112.889	C3	C4	C7	112.192
C3	C4	H14	107.913	C4	C3	H12	110.038
C4	C3	H13	108.434	C4	N5	C6	112.196
C4	N5	H15	107.930	C4	C7	H18	110.257
C4	C7	H19	110.415	C4	C7	H20	110.991
N5	C4	C7	109.124	N5	C4	H14	105.921
N5	C6	H16	108.148	N5	C6	H17	107.287
C6	C1	H8	110.302	C6	C1	H9	109.010
C6	N5	H15	108.415	C7	C4	H14	108.518
H8	C1	H9	106.889	H10	C2	H11	106.672
H12	C3	H13	106.799	H16	C6	H17	106.816
H18	C7	H19	108.253	H18	C7	H20	109.032
H19	C7	H20	107.811

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP3/6-31G*

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: MP3/6-31G*

States and conformations

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