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	-289.765433
Energy at 298.15K	-289.781903
HF Energy	-289.096791
Nuclear repulsion energy	328.497537

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	3473	3300	1.98
2	A	3160	3002	22.02
3	A	3130	2974	44.44
4	A	3113	2957	47.60
5	A	3095	2941	60.91
6	A	3087	2933	45.75
7	A	3081	2927	42.41
8	A	3050	2898	27.72
9	A	3048	2896	36.99
10	A	3034	2883	21.95
11	A	3034	2882	30.30
12	A	3029	2878	29.08
13	A	3020	2869	10.94
14	A	1573	1494	1.61
15	A	1569	1490	2.93
16	A	1567	1489	12.36
17	A	1562	1484	5.14
18	A	1554	1476	1.19
19	A	1552	1474	3.61
20	A	1521	1445	9.37
21	A	1474	1400	9.50
22	A	1434	1362	0.30
23	A	1425	1354	2.57
24	A	1419	1348	1.28
25	A	1411	1340	1.75
26	A	1403	1333	3.87
27	A	1386	1317	0.87
28	A	1344	1277	3.72
29	A	1316	1250	4.86
30	A	1278	1214	4.85
31	A	1241	1180	4.92
32	A	1212	1151	9.93
33	A	1151	1094	11.12
34	A	1143	1086	6.36
35	A	1118	1062	7.98
36	A	1098	1043	10.40
37	A	1037	985	5.94
38	A	1006	956	0.81
39	A	987	938	0.87
40	A	941	894	15.25
41	A	909	864	5.54
42	A	863	820	0.29
43	A	852	809	8.76
44	A	815	775	22.73
45	A	712	676	116.59
46	A	572	544	3.86
47	A	481	457	6.56
48	A	464	441	2.33
49	A	432	410	1.48
50	A	334	317	1.11
51	A	318	302	1.43
52	A	253	240	2.51
53	A	227	215	1.51
54	A	153	146	1.13

Unscaled Zero Point Vibrational Energy (zpe) 41727.9 cm^-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 39645.7 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
0.14072	0.07356	0.05323

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	-1.900	-0.054	0.295
C2	-1.229	1.253	-0.198
C3	0.277	1.282	0.172
C4	1.007	0.008	-0.335
N5	0.336	-1.247	0.114
C6	-1.115	-1.290	-0.217
C7	2.487	-0.029	0.078
H8	-2.949	-0.102	-0.041
H9	-1.910	-0.067	1.398
H10	-1.330	1.318	-1.296
H11	-1.743	2.132	0.222
H12	0.759	2.182	-0.243
H13	0.386	1.331	1.271
H14	0.944	0.000	-1.438
H15	0.493	-1.402	1.115
H16	-1.532	-2.222	0.192
H17	-1.196	-1.346	-1.314
H18	2.960	-0.944	-0.301
H19	2.578	-0.016	1.176
H20	3.025	0.845	-0.317

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		1.5505	2.5573	2.9749	2.5410	1.5503	4.3929	1.1021	1.1039	2.1768	2.1930	3.5160	2.8457	3.3308	2.8664	2.2006	2.1801	4.9762	4.5645	5.0437
C2	1.5505		1.5512	2.5629	2.9668	2.5461	3.9412	2.1957	2.1808	1.1042	1.1011	2.1947	2.1846	2.7982	3.4266	3.5100	2.8295	4.7311	4.2422	4.2752
C3	2.5573	1.5512		1.5530	2.5305	2.9503	2.5716	3.5167	2.8468	2.1768	2.1920	1.1026	1.1052	2.1632	2.8527	3.9429	3.3598	3.5177	2.8263	2.8253
C4	2.9749	2.5629	1.5530		1.4926	2.4907	1.5376	3.9681	3.3937	2.8457	3.5187	2.1900	2.1713	1.1045	2.0869	3.4198	2.7656	2.1728	2.1801	2.1846
N5	2.5410	2.9668	2.5305	1.4926		1.4897	2.4725	3.4824	2.8438	3.3682	3.9690	3.4740	2.8263	2.0822	1.0249	2.1084	2.0977	2.6733	2.7695	3.4338
C6	1.5503	2.5461	2.9503	2.4907	1.4897		3.8287	2.1915	2.1762	2.8305	3.5064	3.9459	3.3670	2.7200	2.0916	1.0993	1.1020	4.0907	4.1482	4.6593
C7	4.3929	3.9412	2.5716	1.5376	2.4725	3.8287		5.4381	4.5913	4.2747	4.7524	2.8249	2.7729	2.1633	2.6340	4.5800	4.1528	1.0972	1.1016	1.0993
H8	1.1021	2.1957	3.5167	3.9681	3.4824	2.1915	5.4381		1.7753	2.4929	2.5523	4.3598	3.8594	4.1375	3.8564	2.5599	2.4981	5.9738	5.6602	6.0547
H9	1.1039	2.1808	2.8468	3.3937	2.8438	2.1762	4.5913	1.7753		3.0844	2.4989	3.8569	2.6907	4.0242	2.7634	2.4982	3.0830	5.2315	4.4940	5.3035
H10	2.1768	1.1042	2.1768	2.8457	3.3682	2.8305	4.2747	2.4929	3.0844		1.7716	2.4935	3.0876	2.6320	4.0662	3.8449	2.6676	4.9502	4.8127	4.4882
H11	2.1930	1.1011	2.1920	3.5187	3.9690	3.5064	4.7524	2.5523	2.4989	1.7716		2.5454	2.5045	3.8105	4.2759	4.3585	3.8415	5.6434	4.9189	4.9680
H12	3.5160	2.1947	1.1026	2.1900	3.4740	3.9459	2.8249	4.3598	3.8569	2.4935	2.5454		1.7769	2.4943	3.8421	4.9831	4.1739	3.8234	3.1869	2.6324
H13	2.8457	2.1846	1.1052	2.1713	2.8263	3.3670	2.7729	3.8594	2.6907	3.0876	2.5045	1.7769		3.0691	2.7392	4.1788	4.0442	3.7776	2.5749	3.1185
H14	3.3308	2.7982	2.1632	1.1045	2.0822	2.7200	2.1633	4.1375	4.0242	2.6320	3.8105	2.4943	3.0691		2.9475	3.7047	2.5322	2.4990	3.0824	2.5092
H15	2.8664	3.4266	2.8527	2.0869	1.0249	2.0916	2.6340	3.8564	2.7634	4.0662	4.2759	3.8421	2.7392	2.9475		2.3718	2.9599	2.8808	2.5045	3.6755
H16	2.2006	3.5100	3.9429	3.4198	2.1084	1.0993	4.5800	2.5599	2.4982	3.8449	4.3585	4.9831	4.1788	3.7047	2.3718		1.7742	4.6957	4.7673	5.5159
H17	2.1801	2.8295	3.3598	2.7656	2.0977	1.1020	4.1528	2.4981	3.0830	2.6676	3.8415	4.1739	4.0442	2.5322	2.9599	1.7742		4.2967	4.7139	4.8593
H18	4.9762	4.7311	3.5177	2.1728	2.6733	4.0907	1.0972	5.9738	5.2315	4.9502	5.6434	3.8234	3.7776	2.4990	2.8808	4.6957	4.2967		1.7853	1.7896
H19	4.5645	4.2422	2.8263	2.1801	2.7695	4.1482	1.1016	5.6602	4.4940	4.8127	4.9189	3.1869	2.5749	3.0824	2.5045	4.7673	4.7139	1.7853		1.7806
H20	5.0437	4.2752	2.8253	2.1846	3.4338	4.6593	1.0993	6.0547	5.3035	4.4882	4.9680	2.6324	3.1185	2.5092	3.6755	5.5159	4.8593	1.7896	1.7806

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	111.079	C1	C2	H10	109.009
C1	C2	H11	110.450	C1	C6	N5	113.394
C1	C6	H16	111.165	C1	C6	H17	109.396
C2	C1	C6	110.391	C2	C1	H8	110.598
C2	C1	H9	109.336	C2	C3	C4	111.301
C2	C3	H12	110.441	C2	C3	H13	109.508
C3	C2	H10	108.963	C3	C2	H11	110.326
C3	C4	N5	112.357	C3	C4	C7	112.617
C3	C4	H14	107.779	C4	C3	H12	109.946
C4	C3	H13	108.352	C4	N5	C6	113.264
C4	N5	H15	110.610	C4	C7	H18	109.982
C4	C7	H19	110.301	C4	C7	H20	110.789
N5	C4	C7	109.353	N5	C4	H14	105.613
N5	C6	H16	108.104	N5	C6	H17	107.124
C6	C1	H8	110.279	C6	C1	H9	108.987
C6	N5	H15	111.220	C7	C4	H14	108.815
H8	C1	H9	107.175	H10	C2	H11	106.901
H12	C3	H13	107.179	H16	C6	H17	107.411
H18	C7	H19	108.575	H18	C7	H20	109.131
H19	C7	H20	108.005

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)