CCCBDB calculation results Page

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

Energy calculated at PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-290.926851
Energy at 298.15K	-290.942976
HF Energy	-290.926851
Nuclear repulsion energy	331.438650

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 PBEPBE/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3391	3350	1.65
2	A	3053	3016	19.72
3	A	3029	2992	36.76
4	A	3000	2964	48.55
5	A	2995	2959	45.47
6	A	2988	2952	61.55
7	A	2983	2947	50.40
8	A	2960	2925	33.58
9	A	2944	2908	42.87
10	A	2940	2904	14.67
11	A	2935	2899	27.20
12	A	2931	2896	31.94
13	A	2908	2873	12.79
14	A	1451	1434	5.60
15	A	1445	1427	7.21
16	A	1443	1426	5.23
17	A	1434	1416	12.60
18	A	1428	1411	5.41
19	A	1424	1407	1.60
20	A	1415	1398	9.34
21	A	1356	1339	10.60
22	A	1340	1324	1.54
23	A	1330	1314	4.55
24	A	1326	1310	1.29
25	A	1316	1300	0.20
26	A	1312	1296	2.14
27	A	1287	1272	0.97
28	A	1257	1242	3.35
29	A	1240	1225	4.07
30	A	1202	1188	8.06
31	A	1155	1141	5.15
32	A	1137	1123	10.55
33	A	1099	1086	19.42
34	A	1080	1066	3.83
35	A	1067	1054	5.07
36	A	1041	1029	4.72
37	A	962	951	4.70
38	A	950	938	0.25
39	A	936	925	1.37
40	A	894	883	10.39
41	A	858	848	2.08
42	A	835	825	0.23
43	A	811	801	25.77
44	A	782	773	8.37
45	A	713	704	73.63
46	A	542	536	1.62
47	A	456	451	3.95
48	A	445	439	2.14
49	A	416	411	1.11
50	A	320	316	0.71
51	A	307	303	0.88
52	A	238	235	2.18
53	A	208	206	0.76
54	A	147	146	0.98

Unscaled Zero Point Vibrational Energy (zpe) 39730.5 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 39249.8 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 PBEPBE/Def2TZVPP

A	B	C
0.14321	0.07513	0.05434

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.880	-0.058	0.290
C2	-1.223	1.240	-0.195
C3	0.269	1.267	0.166
C4	0.992	0.001	-0.329
N5	0.339	-1.241	0.116
C6	-1.092	-1.276	-0.213
C7	2.464	-0.022	0.076
H8	-2.928	-0.113	-0.045
H9	-1.898	-0.073	1.394
H10	-1.327	1.307	-1.292
H11	-1.738	2.119	0.221
H12	0.750	2.167	-0.250
H13	0.384	1.325	1.264
H14	0.934	-0.007	-1.434
H15	0.448	-1.316	1.133
H16	-1.518	-2.211	0.181
H17	-1.175	-1.332	-1.313
H18	2.958	-0.922	-0.313
H19	2.563	-0.027	1.173
H20	2.995	0.862	-0.302

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		1.5337	2.5281	2.9391	2.5205	1.5356	4.3497	1.1017	1.1041	2.1613	2.1823	3.4871	2.8267	3.3005	2.7774	2.1864	2.1650	4.9519	4.5302	4.9961
C2	1.5337		1.5353	2.5414	2.9479	2.5196	3.9063	2.1822	2.1692	1.1039	1.1005	2.1803	2.1722	2.7823	3.3300	3.4843	2.8043	4.7084	4.2200	4.2354
C3	2.5281	1.5353		1.5399	2.5097	2.9097	2.5471	3.4891	2.8285	2.1626	2.1814	1.1019	1.1052	2.1511	2.7641	3.9107	3.3207	3.5004	2.8195	2.7946
C4	2.9391	2.5414	1.5399		1.4727	2.4476	1.5269	3.9327	3.3658	2.8304	3.4990	2.1808	2.1593	1.1063	2.0423	3.3847	2.7277	2.1721	2.1741	2.1799
N5	2.5205	2.9479	2.5097	1.4727		1.4688	2.4505	3.4602	2.8281	3.3541	3.9512	3.4523	2.8119	2.0689	1.0255	2.0956	2.0835	2.6737	2.7458	3.4138
C6	1.5356	2.5196	2.9097	2.4476	1.4688		3.7821	2.1803	2.1630	2.8092	3.4829	3.9052	3.3363	2.6844	2.0460	1.1006	1.1038	4.0674	4.1042	4.6136
C7	4.3497	3.9063	2.5471	1.5269	2.4505	3.7821		5.3947	4.5570	4.2441	4.7186	2.7996	2.7482	2.1504	2.6185	4.5451	4.1095	1.0978	1.1015	1.0988
H8	1.1017	2.1822	3.4891	3.9327	3.4602	2.1803	5.3947		1.7697	2.4771	2.5428	4.3324	3.8412	4.1060	3.7728	2.5388	2.4835	5.9482	5.6255	6.0083
H9	1.1041	2.1692	2.8285	3.3658	2.8281	2.1630	4.5570	1.7697		3.0732	2.4911	3.8383	2.6800	4.0026	2.6675	2.4871	3.0708	5.2170	4.4666	5.2619
H10	2.1613	1.1039	2.1626	2.8304	3.3541	2.8092	4.2441	2.4771	3.0732		1.7654	2.4778	3.0760	2.6189	3.9891	3.8192	2.6431	4.9287	4.7948	4.4559
H11	2.1823	1.1005	2.1814	3.4990	3.9512	3.4829	4.7186	2.5428	2.4911	1.7654		2.5329	2.4945	3.7946	4.1725	4.3358	3.8175	5.6204	4.9002	4.9245
H12	3.4871	2.1803	1.1019	2.1808	3.4523	3.9052	2.7996	4.3324	3.8383	2.4778	2.5329		1.7704	2.4825	3.7600	4.9496	4.1322	3.7977	3.1822	2.5966
H13	2.8267	2.1722	1.1052	2.1593	2.8119	3.3363	2.7482	3.8412	2.6800	3.0760	2.4945	1.7704		3.0591	2.6457	4.1591	4.0163	3.7634	2.5659	3.0788
H14	3.3005	2.7823	2.1511	1.1063	2.0689	2.6844	2.1504	4.1060	4.0026	2.6189	3.7946	2.4825	3.0591		2.9225	3.6713	2.4933	2.4887	3.0748	2.5073
H15	2.7774	3.3300	2.7641	2.0423	1.0255	2.0460	2.6185	3.7728	2.6675	3.9891	4.1725	3.7600	2.6457	2.9225		2.3601	2.9352	2.9239	2.4775	3.6458
H16	2.1864	3.4843	3.9107	3.3847	2.0956	1.1006	4.5451	2.5388	2.4871	3.8192	4.3358	4.9496	4.1591	3.6713	2.3601		1.7673	4.6842	4.7337	5.4812
H17	2.1650	2.8043	3.3207	2.7277	2.0835	1.1038	4.1095	2.4835	3.0708	2.6431	3.8175	4.1322	4.0163	2.4933	2.9352	1.7673		4.2724	4.6750	4.8191
H18	4.9519	4.7084	3.5004	2.1721	2.6737	4.0674	1.0978	5.9482	5.2170	4.9287	5.6204	3.7977	3.7634	2.4887	2.9239	4.6842	4.2724		1.7794	1.7850
H19	4.5302	4.2200	2.8195	2.1741	2.7458	4.1042	1.1015	5.6255	4.4666	4.7948	4.9002	3.1822	2.5659	3.0748	2.4775	4.7337	4.6750	1.7794		1.7758
H20	4.9961	4.2354	2.7946	2.1799	3.4138	4.6136	1.0988	6.0083	5.2619	4.4559	4.9245	2.5966	3.0788	2.5073	3.6458	5.4812	4.8191	1.7850	1.7758

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	110.924	C1	C2	H10	108.968
C1	C2	H11	110.808	C1	C6	N5	114.040
C1	C6	H16	110.995	C1	C6	H17	109.127
C2	C1	C6	110.352	C2	C1	H8	110.734
C2	C1	H9	109.565	C2	C3	C4	111.463
C2	C3	H12	110.449	C2	C3	H13	109.624
C3	C2	H10	108.954	C3	C2	H11	110.624
C3	C4	N5	112.806	C3	C4	C7	112.308
C3	C4	H14	107.630	C4	C3	H12	110.174
C4	C3	H13	108.320	C4	N5	C6	112.627
C4	N5	H15	108.340	C4	C7	H18	110.628
C4	C7	H19	110.564	C4	C7	H20	111.199
N5	C4	C7	109.542	N5	C4	H14	105.802
N5	C6	H16	108.448	N5	C6	H17	107.318
C6	C1	H8	110.442	C6	C1	H9	108.954
C6	N5	H15	108.926	C7	C4	H14	108.439
H8	C1	H9	106.706	H10	C2	H11	106.430
H12	C3	H13	106.669	H16	C6	H17	106.589
H18	C7	H19	108.010	H18	C7	H20	108.710
H19	C7	H20	107.618

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.097
2	C	-0.097
3	C	-0.111
4	C	0.090
5	N	-0.207
6	C	-0.078
7	C	-0.274
8	H	0.048
9	H	0.043
10	H	0.052
11	H	0.061
12	H	0.048
13	H	0.036
14	H	0.038
15	H	0.101
16	H	0.069
17	H	0.052
18	H	0.092
19	H	0.062
20	H	0.073

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

	x	y	z	Total
	-0.446	0.752	0.484	0.999
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.432	1.591	0.285
y	1.591	-48.654	-1.464
z	0.285	-1.464	-44.913

Traceless
	x	y	z
x	0.351	1.591	0.285
y	1.591	-2.981	-1.464
z	0.285	-1.464	2.630

Polar
3z²-r²	5.260
x²-y²	2.222
xy	1.591
xz	0.285
yz	-1.464

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

	x	y	z
x	13.825	0.176	0.076
y	0.176	12.116	-0.079
z	0.076	-0.079	10.842

<r²> (average value of r²) Å²

<r²>	232.610
(<r²>)^1/2	15.252

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

using model chemistry: PBEPBE/Def2TZVPP

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: PBEPBE/Def2TZVPP

States and conformations

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