CCCBDB calculation results Page

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

Energy calculated at M06-2X/3-21G*

	hartrees
Energy at 0K	-289.493484
Energy at 298.15K	-289.509905
HF Energy	-289.493484
Nuclear repulsion energy	330.773049

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 M06-2X/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3404	3224	0.89
2	A	3149	2983	28.31
3	A	3139	2973	11.43
4	A	3109	2945	41.98
5	A	3107	2943	27.09
6	A	3093	2930	26.64
7	A	3079	2917	14.78
8	A	3064	2902	23.65
9	A	3046	2885	16.78
10	A	3045	2884	22.69
11	A	3041	2881	6.69
12	A	3033	2873	8.27
13	A	3032	2872	15.08
14	A	1565	1483	5.25
15	A	1554	1472	9.68
16	A	1550	1468	9.27
17	A	1542	1460	12.64
18	A	1537	1456	5.07
19	A	1530	1450	2.07
20	A	1507	1427	11.89
21	A	1451	1375	15.95
22	A	1420	1345	0.26
23	A	1406	1332	1.20
24	A	1401	1327	1.66
25	A	1396	1322	2.74
26	A	1385	1312	2.45
27	A	1369	1296	1.54
28	A	1337	1267	2.54
29	A	1313	1244	5.01
30	A	1271	1203	7.81
31	A	1215	1151	3.39
32	A	1204	1140	9.37
33	A	1153	1092	15.92
34	A	1128	1068	4.71
35	A	1116	1057	12.43
36	A	1086	1028	3.48
37	A	1029	975	10.08
38	A	996	943	0.62
39	A	976	925	1.47
40	A	934	885	15.22
41	A	902	854	2.99
42	A	859	813	0.18
43	A	847	802	8.00
44	A	812	769	15.44
45	A	700	663	129.05
46	A	567	537	1.45
47	A	474	449	5.42
48	A	460	436	2.94
49	A	430	407	1.87
50	A	339	321	1.03
51	A	313	297	1.59
52	A	257	243	3.32
53	A	222	210	0.58
54	A	155	147	1.03

Unscaled Zero Point Vibrational Energy (zpe) 41523.0 cm^-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 39330.6 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 M06-2X/3-21G*

A	B	C
0.14251	0.07480	0.05427

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

Geometric Data calculated at M06-2X/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.880	-0.053	0.310
C2	-1.221	1.242	-0.210
C3	0.274	1.270	0.178
C4	0.994	0.007	-0.347
N5	0.338	-1.241	0.116
C6	-1.104	-1.279	-0.222
C7	2.465	-0.025	0.081
H8	-2.929	-0.105	-0.003
H9	-1.852	-0.059	1.407
H10	-1.307	1.273	-1.305
H11	-1.736	2.123	0.190
H12	0.759	2.169	-0.220
H13	0.368	1.289	1.273
H14	0.930	0.003	-1.444
H15	0.478	-1.354	1.129
H16	-1.526	-2.211	0.166
H17	-1.181	-1.304	-1.317
H18	2.927	-0.950	-0.272
H19	2.533	0.007	1.176
H20	3.008	0.835	-0.323

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		1.5435	2.5311	2.9484	2.5235	1.5455	4.3510	1.0961	1.0982	2.1664	2.1840	3.4906	2.7900	3.3128	2.8154	2.1913	2.1673	4.9246	4.4974	5.0085
C2	1.5435		1.5445	2.5396	2.9500	2.5244	3.9086	2.1851	2.1695	1.0989	1.0953	2.1864	2.1739	2.7725	3.3798	3.4871	2.7764	4.6926	4.1877	4.2506
C3	2.5311	1.5445		1.5453	2.5120	2.9251	2.5469	3.4901	2.7923	2.1672	2.1831	1.0966	1.0996	2.1601	2.7987	3.9188	3.3122	3.4889	2.7738	2.8140
C4	2.9484	2.5396	1.5453		1.4837	2.4639	1.5326	3.9397	3.3438	2.7951	3.4948	2.1782	2.1590	1.0988	2.0733	3.3964	2.7177	2.1591	2.1652	2.1780
N5	2.5235	2.9500	2.5120	1.4837		1.4817	2.4497	3.4616	2.8038	3.3232	3.9521	3.4519	2.7824	2.0808	1.0291	2.1027	2.0888	2.6338	2.7379	3.4100
C6	1.5455	2.5244	2.9251	2.4639	1.4817		3.7949	2.1820	2.1690	2.7799	3.4848	3.9195	3.3167	2.6969	2.0820	1.0942	1.0974	4.0447	4.1030	4.6248
C7	4.3510	3.9086	2.5469	1.5326	2.4497	3.7949		5.3955	4.5161	4.2229	4.7191	2.7954	2.7470	2.1641	2.6098	4.5515	4.1084	1.0930	1.0971	1.0943
H8	1.0961	2.1851	3.4901	3.9397	3.4616	2.1820	5.3955		1.7753	2.4948	2.5342	4.3383	3.8003	4.1210	3.8022	2.5367	2.4944	5.9235	5.5890	6.0200
H9	1.0982	2.1695	2.7923	3.3438	2.8038	2.1690	4.5161	1.7753		3.0704	2.5013	3.7989	2.6008	3.9843	2.6807	2.5055	3.0692	5.1434	4.3914	5.2361
H10	2.1664	1.0989	2.1672	2.7951	3.3232	2.7799	4.2229	2.4948	3.0704		1.7720	2.4997	3.0743	2.5762	4.0017	3.7881	2.5797	4.8930	4.7434	4.4474
H11	2.1840	1.0953	2.1831	3.4948	3.9521	3.4848	4.7191	2.5342	2.5013	1.7720		2.5288	2.5085	3.7775	4.2278	4.3389	3.7839	5.6037	4.8650	4.9427
H12	3.4906	2.1864	1.0966	2.1782	3.4519	3.9195	2.7954	4.3383	3.7989	2.4997	2.5288		1.7767	2.4939	3.7833	4.9556	4.1261	3.7993	3.1254	2.6174
H13	2.7900	2.1739	1.0996	2.1590	2.7824	3.3167	2.7470	3.8003	2.6008	3.0743	2.5085	1.7767		3.0585	2.6500	4.1312	3.9785	3.7355	2.5181	3.1189
H14	3.3128	2.7725	2.1601	1.0988	2.0808	2.6969	2.1641	4.1210	3.9843	2.5762	3.7775	2.4939	3.0585		2.9440	3.6780	2.4855	2.5047	3.0713	2.5036
H15	2.8154	3.3798	2.7987	2.0733	1.0291	2.0820	2.6098	3.8022	2.6807	4.0017	4.2278	3.7833	2.6500	2.9440		2.3834	2.9557	2.8497	2.4650	3.6469
H16	2.1913	3.4871	3.9188	3.3964	2.1027	1.0942	4.5515	2.5367	2.5055	3.7881	4.3389	4.9556	4.1312	3.6780	2.3834		1.7724	4.6492	4.7346	5.4844
H17	2.1673	2.7764	3.3122	2.7177	2.0888	1.0974	4.1084	2.4944	3.0692	2.5797	3.7839	4.1261	3.9785	2.4855	2.9557	1.7724		4.2535	4.6605	4.8069
H18	4.9246	4.6926	3.4889	2.1591	2.6338	4.0447	1.0930	5.9235	5.1434	4.8930	5.6037	3.7993	3.7355	2.5047	2.8497	4.6492	4.2535		1.7796	1.7876
H19	4.4974	4.1877	2.7738	2.1652	2.7379	4.1030	1.0971	5.5890	4.3914	4.7434	4.8650	3.1254	2.5181	3.0713	2.4650	4.7346	4.6605	1.7796		1.7769
H20	5.0085	4.2506	2.8140	2.1780	3.4100	4.6248	1.0943	6.0200	5.2361	4.4474	4.9427	2.6174	3.1189	2.5036	3.6469	5.4844	4.8069	1.7876	1.7769

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	110.105	C1	C2	H10	108.985
C1	C2	H11	110.571	C1	C6	N5	112.925
C1	C6	H16	111.065	C1	C6	H17	108.998
C2	C1	C6	109.617	C2	C1	H8	110.606
C2	C1	H9	109.266	C2	C3	C4	110.560
C2	C3	H12	110.612	C2	C3	H13	109.450
C3	C2	H10	108.977	C3	C2	H11	110.423
C3	C4	N5	112.048	C3	C4	C7	111.685
C3	C4	H14	108.381	C4	C3	H12	109.908
C4	C3	H13	108.248	C4	N5	C6	112.379
C4	N5	H15	109.879	C4	C7	H18	109.494
C4	C7	H19	109.737	C4	C7	H20	110.910
N5	C4	C7	108.606	N5	C4	H14	106.413
N5	C6	H16	108.492	N5	C6	H17	107.234
C6	C1	H8	110.222	C6	C1	H9	109.083
C6	N5	H15	110.747	C7	C4	H14	109.554
H8	C1	H9	108.009	H10	C2	H11	107.720
H12	C3	H13	107.993	H16	C6	H17	107.940
H18	C7	H19	108.690	H18	C7	H20	109.617
H19	C7	H20	108.353

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.405
2	C	-0.394
3	C	-0.371
4	C	-0.095
5	N	-0.571
6	C	-0.233
7	C	-0.546
8	H	0.195
9	H	0.187
10	H	0.192
11	H	0.200
12	H	0.192
13	H	0.181
14	H	0.206
15	H	0.264
16	H	0.206
17	H	0.204
18	H	0.214
19	H	0.182
20	H	0.191

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-0.501	0.866	0.584	1.159
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.394	1.900	0.488
y	1.900	-48.350	-1.627
z	0.488	-1.627	-44.282

Traceless
	x	y	z
x	0.922	1.900	0.488
y	1.900	-3.512	-1.627
z	0.488	-1.627	2.590

Polar
3z²-r²	5.180
x²-y²	2.956
xy	1.900
xz	0.488
yz	-1.627

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	10.532	0.335	0.081
y	0.335	9.227	-0.203
z	0.081	-0.203	8.617

<r²> (average value of r²) Å²

<r²>	232.457
(<r²>)^1/2	15.247

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

using model chemistry: M06-2X/3-21G*

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: M06-2X/3-21G*

States and conformations

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