CCCBDB calculation results Page

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

Energy calculated at MP2/6-311G*

	hartrees
Energy at 0K	-290.281904
Energy at 298.15K	-290.298408
HF Energy	-289.276926
Nuclear repulsion energy	332.732750

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 MP2/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3512	3337	1.15
2	A	3178	3020	18.48
3	A	3152	2996	38.42
4	A	3129	2974	51.88
5	A	3121	2966	39.86
6	A	3111	2957	43.42
7	A	3106	2952	38.34
8	A	3067	2915	29.45
9	A	3067	2914	41.28
10	A	3061	2909	25.10
11	A	3056	2904	25.42
12	A	3053	2901	24.00
13	A	3043	2892	14.72
14	A	1540	1463	6.37
15	A	1538	1461	0.98
16	A	1533	1457	13.61
17	A	1525	1449	16.17
18	A	1521	1446	5.64
19	A	1515	1439	0.58
20	A	1500	1425	15.41
21	A	1439	1367	14.21
22	A	1413	1343	4.18
23	A	1407	1337	3.99
24	A	1403	1333	0.04
25	A	1388	1319	1.51
26	A	1382	1313	0.61
27	A	1355	1288	1.31
28	A	1331	1265	3.77
29	A	1310	1245	6.78
30	A	1269	1206	7.26
31	A	1221	1161	4.92
32	A	1200	1140	9.48
33	A	1168	1110	22.01
34	A	1140	1083	3.28
35	A	1122	1067	3.09
36	A	1090	1036	5.93
37	A	1011	961	5.42
38	A	1001	952	0.20
39	A	980	931	3.42
40	A	946	899	19.98
41	A	903	858	2.60
42	A	874	831	7.48
43	A	864	821	47.41
44	A	822	781	9.73
45	A	780	742	50.93
46	A	570	541	1.25
47	A	480	456	5.87
48	A	459	436	0.70
49	A	426	404	1.20
50	A	342	325	0.81
51	A	320	304	0.89
52	A	255	242	2.07
53	A	233	221	1.40
54	A	155	147	0.89

Unscaled Zero Point Vibrational Energy (zpe) 41691.7 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 39619.6 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 MP2/6-311G*

A	B	C
0.14420	0.07576	0.05482

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

Geometric Data calculated at MP2/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.871	-0.063	0.290
C2	-1.221	1.233	-0.200
C3	0.266	1.265	0.169
C4	0.982	0.001	-0.330
N5	0.344	-1.236	0.122
C6	-1.078	-1.274	-0.216
C7	2.449	-0.019	0.075
H8	-2.920	-0.117	-0.033
H9	-1.876	-0.077	1.388
H10	-1.320	1.293	-1.292
H11	-1.739	2.107	0.213
H12	0.744	2.167	-0.237
H13	0.375	1.311	1.261
H14	0.925	-0.009	-1.427
H15	0.432	-1.277	1.134
H16	-1.498	-2.207	0.176
H17	-1.153	-1.327	-1.309
H18	2.941	-0.914	-0.314
H19	2.543	-0.024	1.166
H20	2.974	0.862	-0.305

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		1.5303	2.5190	2.9207	2.5123	1.5336	4.3254	1.0985	1.0980	2.1543	2.1745	3.4769	2.8060	3.2817	2.7371	2.1795	2.1608	4.9237	4.5008	4.9685
C2	1.5303		1.5323	2.5273	2.9409	2.5111	3.8866	2.1764	2.1602	1.0979	1.0959	2.1756	2.1644	2.7665	3.2881	3.4715	2.7905	4.6839	4.1969	4.2124
C3	2.5190	1.5323		1.5352	2.5026	2.8982	2.5333	3.4785	2.8063	2.1563	2.1751	1.0989	1.0988	2.1452	2.7241	3.8939	3.3031	3.4827	2.8002	2.7780
C4	2.9207	2.5273	1.5352		1.4642	2.4258	1.5211	3.9151	3.3352	2.8096	3.4828	2.1811	2.1484	1.0987	2.0202	3.3588	2.6983	2.1617	2.1620	2.1700
N5	2.5123	2.9409	2.5026	1.4642		1.4619	2.4322	3.4536	2.8055	3.3409	3.9394	3.4460	2.7909	2.0598	1.0172	2.0820	2.0722	2.6530	2.7198	3.3921
C6	1.5336	2.5111	2.8982	2.4258	1.4619		3.7547	2.1826	2.1541	2.7931	3.4708	3.8938	3.3128	2.6605	2.0257	1.0956	1.0964	4.0362	4.0726	4.5817
C7	4.3254	3.8866	2.5333	1.5211	2.4322	3.7547		5.3703	4.5195	4.2177	4.6977	2.7897	2.7346	2.1391	2.6028	4.5133	4.0736	1.0927	1.0952	1.0939
H8	1.0985	2.1764	3.4785	3.9151	3.4536	2.1826	5.3703		1.7637	2.4756	2.5294	4.3221	3.8165	4.0911	3.7338	2.5367	2.4925	5.9210	5.5939	5.9807
H9	1.0980	2.1602	2.8063	3.3352	2.8055	2.1541	4.5195	1.7637		3.0600	2.4837	3.8132	2.6470	3.9713	2.6129	2.4790	3.0584	5.1760	4.4248	5.2217
H10	2.1543	1.0979	2.1563	2.8096	3.3409	2.7931	4.2177	2.4756	3.0600		1.7607	2.4772	3.0639	2.5989	3.9443	3.7989	2.6246	4.8968	4.7644	4.4271
H11	2.1745	1.0959	2.1751	3.4828	3.9394	3.4708	4.6977	2.5294	2.4837	1.7607		2.5236	2.4894	3.7762	4.1242	4.3202	3.8005	5.5942	4.8770	4.9015
H12	3.4769	2.1756	1.0989	2.1811	3.4460	3.8938	2.7897	4.3221	3.8132	2.4772	2.5236		1.7647	2.4870	3.7207	4.9323	4.1174	3.7848	3.1640	2.5848
H13	2.8060	2.1644	1.0988	2.1484	2.7909	3.3128	2.7346	3.8165	2.6470	3.0639	2.4894	1.7647		3.0449	2.5921	4.1301	3.9868	3.7437	2.5490	3.0677
H14	3.2817	2.7665	2.1452	1.0987	2.0598	2.6605	2.1391	4.0911	3.9713	2.5989	3.7762	2.4870	3.0449		2.9002	3.6427	2.4632	2.4739	3.0563	2.4934
H15	2.7371	3.2881	2.7241	2.0202	1.0172	2.0257	2.6028	3.7338	2.6129	3.9443	4.1242	3.7207	2.5921	2.9002		2.3461	2.9123	2.9196	2.4555	3.6211
H16	2.1795	3.4715	3.8939	3.3588	2.0820	1.0956	4.5133	2.5367	2.4790	3.7989	4.3202	4.9323	4.1301	3.6427	2.3461		1.7604	4.6487	4.6980	5.4449
H17	2.1608	2.7905	3.3031	2.6983	2.0722	1.0964	4.0736	2.4925	3.0584	2.6246	3.8005	4.1174	3.9868	2.4632	2.9123	1.7604		4.2329	4.6347	4.7782
H18	4.9237	4.6839	3.4827	2.1617	2.6530	4.0362	1.0927	5.9210	5.1760	4.8968	5.5942	3.7848	3.7437	2.4739	2.9196	4.6487	4.2329		1.7712	1.7764
H19	4.5008	4.1969	2.8002	2.1620	2.7198	4.0726	1.0952	5.5939	4.4248	4.7644	4.8770	3.1640	2.5490	3.0563	2.4555	4.6980	4.6347	1.7712		1.7704
H20	4.9685	4.2124	2.7780	2.1700	3.3921	4.5817	1.0939	5.9807	5.2217	4.4271	4.9015	2.5848	3.0677	2.4934	3.6211	5.4449	4.7782	1.7764	1.7704

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	110.674	C1	C2	H10	108.994
C1	C2	H11	110.696	C1	C6	N5	113.982
C1	C6	H16	110.881	C1	C6	H17	109.364
C2	C1	C6	110.080	C2	C1	H8	110.700
C2	C1	H9	109.448	C2	C3	C4	110.959
C2	C3	H12	110.472	C2	C3	H13	109.591
C3	C2	H10	109.015	C3	C2	H11	110.605
C3	C4	N5	113.086	C3	C4	C7	111.970
C3	C4	H14	107.918	C4	C3	H12	110.704
C4	C3	H13	108.162	C4	N5	C6	111.999
C4	N5	H15	107.644	C4	C7	H18	110.517
C4	C7	H19	110.388	C4	C7	H20	111.113
N5	C4	C7	109.107	N5	C4	H14	106.094
N5	C6	H16	108.137	N5	C6	H17	107.328
C6	C1	H8	110.955	C6	C1	H9	108.744
C6	N5	H15	108.254	C7	C4	H14	108.393
H8	C1	H9	106.831	H10	C2	H11	106.749
H12	C3	H13	106.832	H16	C6	H17	106.851
H18	C7	H19	108.108	H18	C7	H20	108.671
H19	C7	H20	107.947

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-311G*

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: MP2/6-311G*

States and conformations

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