CCCBDB calculation results Page

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

Energy calculated at B97D3/aug-cc-pVTZ

	hartrees
Energy at 0K	-291.142556
Energy at 298.15K	-291.158790
HF Energy	-291.142556
Nuclear repulsion energy	331.756248

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 B97D3/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3411	3359	2.51
2	A	3059	3012	27.01
3	A	3036	2989	51.25
4	A	3013	2967	60.50
5	A	3005	2959	61.32
6	A	2998	2952	78.66
7	A	2994	2948	60.84
8	A	2970	2925	43.95
9	A	2956	2911	55.68
10	A	2953	2908	14.84
11	A	2949	2904	25.59
12	A	2945	2900	33.30
13	A	2929	2884	12.27
14	A	1475	1452	7.02
15	A	1469	1446	2.81
16	A	1468	1445	6.34
17	A	1458	1436	10.66
18	A	1453	1431	3.75
19	A	1450	1428	0.54
20	A	1440	1418	8.92
21	A	1380	1359	7.77
22	A	1360	1339	2.09
23	A	1351	1330	5.10
24	A	1345	1325	1.46
25	A	1337	1317	0.42
26	A	1331	1311	2.74
27	A	1309	1289	0.65
28	A	1276	1257	3.23
29	A	1258	1239	3.74
30	A	1213	1194	5.98
31	A	1169	1151	3.50
32	A	1150	1132	9.68
33	A	1098	1081	14.48
34	A	1083	1066	7.10
35	A	1067	1051	14.24
36	A	1043	1027	4.94
37	A	979	964	4.61
38	A	953	939	0.53
39	A	941	927	0.64
40	A	902	888	12.33
41	A	867	853	1.32
42	A	833	821	0.10
43	A	819	806	22.91
44	A	788	776	15.81
45	A	720	709	63.88
46	A	552	543	2.04
47	A	463	456	4.18
48	A	453	446	1.58
49	A	422	415	0.89
50	A	326	321	0.84
51	A	313	309	0.97
52	A	239	235	2.47
53	A	210	206	0.57
54	A	145	143	0.98

Unscaled Zero Point Vibrational Energy (zpe) 40061.7 cm^-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 39448.7 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 B97D3/aug-cc-pVTZ

A	B	C
0.14343	0.07519	0.05439

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

Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.877	-0.055	0.294
C2	-1.220	1.240	-0.197
C3	0.269	1.266	0.166
C4	0.992	0.002	-0.333
N5	0.339	-1.243	0.105
C6	-1.095	-1.276	-0.209
C7	2.460	-0.021	0.082
H8	-2.921	-0.112	-0.039
H9	-1.890	-0.065	1.394
H10	-1.325	1.302	-1.290
H11	-1.732	2.116	0.217
H12	0.750	2.160	-0.251
H13	0.382	1.322	1.259
H14	0.939	-0.002	-1.433
H15	0.463	-1.338	1.112
H16	-1.513	-2.203	0.198
H17	-1.188	-1.337	-1.303
H18	2.957	-0.913	-0.309
H19	2.550	-0.031	1.176
H20	2.984	0.866	-0.286

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		1.5323	2.5229	2.9375	2.5210	1.5352	4.3417	1.0974	1.0994	2.1577	2.1771	3.4790	2.8155	3.3036	2.7908	2.1808	2.1613	4.9467	4.5138	4.9813
C2	1.5323		1.5333	2.5391	2.9471	2.5188	3.9001	2.1779	2.1636	1.0994	1.0960	2.1757	2.1662	2.7806	3.3454	3.4775	2.8045	4.7012	4.2091	4.2220
C3	2.5229	1.5333		1.5391	2.5103	2.9086	2.5420	3.4807	2.8178	2.1586	2.1749	1.0975	1.1002	2.1473	2.7773	3.8998	3.3250	3.4929	2.8116	2.7813
C4	2.9375	2.5391	1.5391		1.4728	2.4502	1.5249	3.9260	3.3603	2.8239	3.4920	2.1730	2.1562	1.1012	2.0405	3.3794	2.7365	2.1678	2.1688	2.1716
N5	2.5210	2.9471	2.5103	1.4728		1.4677	2.4477	3.4532	2.8305	3.3451	3.9475	3.4460	2.8129	2.0653	1.0185	2.0878	2.0790	2.6716	2.7395	3.4058
C6	1.5352	2.5188	2.9086	2.4502	1.4677		3.7803	2.1726	2.1605	2.8047	3.4777	3.9000	3.3294	2.6933	2.0431	1.0956	1.0993	4.0692	4.0929	4.6075
C7	4.3417	3.9001	2.5420	1.5249	2.4477	3.7803		5.3826	4.5430	4.2371	4.7071	2.7911	2.7400	2.1465	2.6042	4.5337	4.1175	1.0937	1.0976	1.0947
H8	1.0974	2.1779	3.4807	3.9260	3.4532	2.1726	5.3826		1.7654	2.4725	2.5382	4.3225	3.8271	4.1054	3.7784	2.5319	2.4707	5.9388	5.6048	5.9906
H9	1.0994	2.1636	2.8178	3.3603	2.8305	2.1605	4.5430	1.7654		3.0642	2.4835	3.8243	2.6651	3.9991	2.6896	2.4781	3.0631	5.2069	4.4453	5.2387
H10	2.1577	1.0994	2.1586	2.8239	3.3451	2.8047	4.2371	2.4725	3.0642		1.7604	2.4740	3.0669	2.6162	3.9916	3.8123	2.6430	4.9198	4.7822	4.4454
H11	2.1771	1.0960	2.1749	3.4920	3.9475	3.4777	4.7071	2.5382	2.4835	1.7604		2.5264	2.4865	3.7871	4.1893	4.3246	3.8122	5.6075	4.8853	4.9049
H12	3.4790	2.1757	1.0975	2.1730	3.4460	3.9000	2.7911	4.3225	3.8243	2.4740	2.5264		1.7652	2.4713	3.7651	4.9354	4.1345	3.7840	3.1741	2.5817
H13	2.8155	2.1662	1.1002	2.1562	2.8129	3.3294	2.7400	3.8271	2.6651	3.0669	2.4865	1.7652		3.0509	2.6659	4.1403	4.0124	3.7536	2.5574	3.0607
H14	3.3036	2.7806	2.1473	1.1012	2.0653	2.6933	2.1465	4.1054	3.9991	2.6162	3.7871	2.4713	3.0509		2.9131	3.6762	2.5145	2.4834	3.0662	2.5002
H15	2.7908	3.3454	2.7773	2.0405	1.0185	2.0431	2.6042	3.7784	2.6896	3.9916	4.1893	3.7651	2.6659	2.9131		2.3423	2.9249	2.9021	2.4637	3.6292
H16	2.1808	3.4775	3.8998	3.3794	2.0878	1.0956	4.5337	2.5319	2.4781	3.8123	4.3246	4.9354	4.1403	3.6762	2.3423		1.7628	4.6802	4.7098	5.4660
H17	2.1613	2.8045	3.3250	2.7365	2.0790	1.0993	4.1175	2.4707	3.0631	2.6430	3.8122	4.1345	4.0124	2.5145	2.9249	1.7628		4.2837	4.6715	4.8264
H18	4.9467	4.7012	3.4929	2.1678	2.6716	4.0692	1.0937	5.9388	5.2069	4.9198	5.6075	3.7840	3.7536	2.4834	2.9021	4.6802	4.2837		1.7746	1.7797
H19	4.5138	4.2091	2.8116	2.1688	2.7395	4.0929	1.0976	5.6048	4.4453	4.7822	4.8853	3.1741	2.5574	3.0662	2.4637	4.7098	4.6715	1.7746		1.7695
H20	4.9813	4.2220	2.7813	2.1716	3.4058	4.6075	1.0947	5.9906	5.2387	4.4454	4.9049	2.5817	3.0607	2.5002	3.6292	5.4660	4.8264	1.7797	1.7695

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	110.770	C1	C2	H10	109.035
C1	C2	H11	110.760	C1	C6	N5	114.161
C1	C6	H16	110.876	C1	C6	H17	109.124
C2	C1	C6	110.391	C2	C1	H8	110.741
C2	C1	H9	109.498	C2	C3	C4	111.467
C2	C3	H12	110.490	C2	C3	H13	109.592
C3	C2	H10	109.038	C3	C2	H11	110.516
C3	C4	N5	112.895	C3	C4	C7	112.125
C3	C4	H14	107.683	C4	C3	H12	109.876
C4	C3	H13	108.416	C4	N5	C6	112.873
C4	N5	H15	108.607	C4	C7	H18	110.674
C4	C7	H19	110.524	C4	C7	H20	110.919
N5	C4	C7	109.463	N5	C4	H14	105.808
N5	C6	H16	108.204	N5	C6	H17	107.307
C6	C1	H8	110.117	C6	C1	H9	109.057
C6	N5	H15	109.191	C7	C4	H14	108.570
H8	C1	H9	106.958	H10	C2	H11	106.608
H12	C3	H13	106.868	H16	C6	H17	106.863
H18	C7	H19	108.155	H18	C7	H20	108.830
H19	C7	H20	107.638

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.103
2	C	-0.133
3	C	-0.180
4	C	0.776
5	N	-0.444
6	C	-0.092
7	C	-0.931
8	H	0.069
9	H	0.061
10	H	0.056
11	H	0.034
12	H	0.074
13	H	0.134
14	H	0.329
15	H	-0.155
16	H	0.114
17	H	0.078
18	H	0.082
19	H	0.122
20	H	0.109

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

	x	y	z	Total
	-0.493	0.842	0.462	1.079
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.403	1.720	0.252
y	1.720	-48.849	-1.422
z	0.252	-1.422	-44.818

Traceless
	x	y	z
x	0.431	1.720	0.252
y	1.720	-3.239	-1.422
z	0.252	-1.422	2.808

Polar
3z²-r²	5.617
x²-y²	2.446
xy	1.720
xz	0.252
yz	-1.422

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

	x	y	z
x	14.134	0.055	0.087
y	0.055	12.557	-0.053
z	0.087	-0.053	11.088

<r²> (average value of r²) Å²

<r²>	232.286
(<r²>)^1/2	15.241

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

using model chemistry: B97D3/aug-cc-pVTZ

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: B97D3/aug-cc-pVTZ

States and conformations

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