CCCBDB calculation results Page

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

Energy calculated at MP2/cc-pVDZ

	hartrees
Energy at 0K	-290.274003
Energy at 298.15K	-290.290495
HF Energy	-289.246013
Nuclear repulsion energy	331.680691

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3480	3315	0.76
2	A	3192	3041	16.41
3	A	3167	3016	31.34
4	A	3135	2986	52.15
5	A	3130	2981	30.59
6	A	3123	2974	42.36
7	A	3117	2969	37.47
8	A	3073	2927	24.13
9	A	3066	2921	35.76
10	A	3065	2920	30.28
11	A	3060	2915	27.49
12	A	3053	2908	34.88
13	A	3045	2900	8.15
14	A	1501	1429	4.88
15	A	1493	1422	10.30
16	A	1490	1420	3.27
17	A	1478	1408	11.43
18	A	1474	1404	0.85
19	A	1471	1401	4.90
20	A	1461	1392	7.31
21	A	1407	1341	8.74
22	A	1392	1326	7.93
23	A	1389	1323	1.60
24	A	1384	1318	0.20
25	A	1365	1300	2.83
26	A	1359	1295	0.93
27	A	1328	1265	0.71
28	A	1305	1243	6.81
29	A	1288	1227	6.38
30	A	1254	1194	7.05
31	A	1204	1147	4.58
32	A	1183	1127	7.48
33	A	1166	1111	21.85
34	A	1133	1080	2.68
35	A	1110	1057	2.18
36	A	1084	1032	4.82
37	A	997	950	1.04
38	A	995	947	3.30
39	A	977	930	3.71
40	A	943	898	19.19
41	A	896	853	2.00
42	A	873	831	5.71
43	A	865	824	43.70
44	A	822	783	5.52
45	A	783	746	35.56
46	A	564	537	0.80
47	A	479	456	4.65
48	A	456	435	0.61
49	A	426	405	1.14
50	A	342	326	0.50
51	A	314	299	0.70
52	A	259	247	1.38
53	A	234	223	1.27
54	A	155	147	0.62

Unscaled Zero Point Vibrational Energy (zpe) 41400.6 cm^-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 39434.1 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/cc-pVDZ

A	B	C
0.14327	0.07543	0.05461

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

Geometric Data calculated at MP2/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.872	-0.062	0.294
C2	-1.224	1.237	-0.202
C3	0.264	1.266	0.171
C4	0.984	0.003	-0.331
N5	0.347	-1.244	0.120
C6	-1.082	-1.275	-0.216
C7	2.455	-0.018	0.075
H8	-2.926	-0.126	-0.033
H9	-1.875	-0.072	1.401
H10	-1.321	1.291	-1.304
H11	-1.746	2.119	0.208
H12	0.752	2.169	-0.240
H13	0.370	1.314	1.274
H14	0.922	-0.005	-1.439
H15	0.428	-1.271	1.144
H16	-1.511	-2.215	0.175
H17	-1.161	-1.322	-1.319
H18	2.941	-0.933	-0.299
H19	2.549	-0.002	1.176
H20	2.990	0.862	-0.321

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		1.5335	2.5180	2.9245	2.5205	1.5349	4.3330	1.1055	1.1080	2.1649	2.1858	3.4855	2.8067	3.2877	2.7343	2.1863	2.1669	4.9267	4.5086	4.9864
C2	1.5335		1.5343	2.5327	2.9541	2.5160	3.8969	2.1870	2.1701	1.1076	1.1043	2.1855	2.1734	2.7704	3.2910	3.4837	2.7929	4.6970	4.2034	4.2317
C3	2.5180	1.5343		1.5377	2.5121	2.9015	2.5412	3.4866	2.8074	2.1654	2.1846	1.1060	1.1092	2.1536	2.7223	3.9069	3.3088	3.4958	2.7998	2.7987
C4	2.9245	2.5327	1.5377		1.4715	2.4326	1.5259	3.9240	3.3439	2.8147	3.4964	2.1807	2.1608	1.1098	2.0267	3.3764	2.7084	2.1692	2.1722	2.1813
N5	2.5205	2.9541	2.5121	1.4715		1.4681	2.4395	3.4624	2.8202	3.3526	3.9627	3.4566	2.8063	2.0724	1.0276	2.0966	2.0855	2.6456	2.7402	3.4078
C6	1.5349	2.5160	2.9015	2.4326	1.4681		3.7653	2.1806	2.1657	2.7982	3.4844	3.9028	3.3208	2.6692	2.0317	1.1041	1.1073	4.0382	4.0918	4.5995
C7	4.3330	3.8969	2.5412	1.5259	2.4395	3.7653		5.3836	4.5292	4.2281	4.7158	2.7899	2.7495	2.1545	2.6122	4.5349	4.0890	1.1013	1.1054	1.1027
H8	1.1055	2.1870	3.4866	3.9240	3.4624	2.1806	5.3836		1.7793	2.4900	2.5472	4.3408	3.8266	4.0985	3.7346	2.5317	2.4903	5.9281	5.6085	6.0045
H9	1.1080	2.1701	2.8074	3.3439	2.8202	2.1657	4.5292	1.7793		3.0801	2.4986	3.8238	2.6412	3.9866	2.6092	2.4951	3.0779	5.1790	4.4303	5.2443
H10	2.1649	1.1076	2.1654	2.8147	3.3526	2.7982	4.2281	2.4900	3.0801		1.7752	2.4907	3.0830	2.5942	3.9521	3.8101	2.6187	4.9117	4.7752	4.4421
H11	2.1858	1.1043	2.1846	3.4964	3.9627	3.4844	4.7158	2.5472	2.4986	1.7752		2.5392	2.5028	3.7872	4.1351	4.3400	3.8100	5.6164	4.8876	4.9286
H12	3.4855	2.1855	1.1060	2.1807	3.4566	3.9028	2.7899	4.3408	3.8238	2.4907	2.5392		1.7802	2.4891	3.7227	4.9512	4.1253	3.7974	3.1540	2.5927
H13	2.8067	2.1734	1.1092	2.1608	2.8063	3.3208	2.7495	3.8266	2.6412	3.0830	2.5028	1.7802		3.0661	2.5888	4.1462	4.0016	3.7590	2.5475	3.1001
H14	3.2877	2.7704	2.1536	1.1098	2.0724	2.6692	2.1545	4.0985	3.9866	2.5942	3.7872	2.4891	3.0661		2.9182	3.6612	2.4671	2.4975	3.0797	2.5051
H15	2.7343	3.2910	2.7223	2.0267	1.0276	2.0317	2.6122	3.7346	2.6092	3.9521	4.1351	3.7227	2.5888	2.9182		2.3636	2.9312	2.9168	2.4721	3.6411
H16	2.1863	3.4837	3.9069	3.3764	2.0966	1.1041	4.5349	2.5317	2.4951	3.8101	4.3400	4.9512	4.1462	3.6612	2.3636		1.7752	4.6564	4.7307	5.4739
H17	2.1669	2.7929	3.3088	2.7084	2.0855	1.1073	4.0890	2.4903	3.0779	2.6187	3.8100	4.1253	4.0016	2.4671	2.9312	1.7752		4.2445	4.6617	4.7949
H18	4.9267	4.6970	3.4958	2.1692	2.6456	4.0382	1.1013	5.9281	5.1790	4.9117	5.6164	3.7974	3.7590	2.4975	2.9168	4.6564	4.2445		1.7873	1.7959
H19	4.5086	4.2034	2.7998	2.1722	2.7402	4.0918	1.1054	5.6085	4.4303	4.7752	4.8876	3.1540	2.5475	3.0797	2.4721	4.7307	4.6617	1.7873		1.7837
H20	4.9864	4.2317	2.7987	2.1813	3.4078	4.5995	1.1027	6.0045	5.2443	4.4421	4.9286	2.5927	3.1001	2.5051	3.6411	5.4739	4.7949	1.7959	1.7837

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	110.332	C1	C2	H10	109.040
C1	C2	H11	110.872	C1	C6	N5	114.116
C1	C6	H16	110.824	C1	C6	H17	109.121
C2	C1	C6	110.164	C2	C1	H8	110.899
C2	C1	H9	109.422	C2	C3	C4	111.065
C2	C3	H12	110.698	C2	C3	H13	109.561
C3	C2	H10	109.028	C3	C2	H11	110.720
C3	C4	N5	113.173	C3	C4	C7	112.096
C3	C4	H14	107.772	C4	C3	H12	110.078
C4	C3	H13	108.360	C4	N5	C6	111.687
C4	N5	H15	107.042	C4	C7	H18	110.264
C4	C7	H19	110.265	C4	C7	H20	111.142
N5	C4	C7	108.938	N5	C4	H14	105.954
N5	C6	H16	108.362	N5	C6	H17	107.316
C6	C1	H8	110.295	C6	C1	H9	108.989
C6	N5	H15	107.683	C7	C4	H14	108.632
H8	C1	H9	106.997	H10	C2	H11	106.752
H12	C3	H13	106.962	H16	C6	H17	106.794
H18	C7	H19	108.183	H18	C7	H20	109.136
H19	C7	H20	107.766

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/cc-pVDZ

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/cc-pVDZ

States and conformations

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