CCCBDB calculation results Page

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

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-289.335397
Energy at 298.15K	-289.352260
HF Energy	-289.335397
Nuclear repulsion energy	333.990155

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3731	3382	0.26
2	A	3233	2931	37.41
3	A	3210	2909	92.12
4	A	3201	2902	69.15
5	A	3188	2889	96.06
6	A	3184	2886	81.17
7	A	3178	2880	64.86
8	A	3153	2858	55.02
9	A	3150	2855	38.32
10	A	3139	2846	32.78
11	A	3134	2841	12.12
12	A	3133	2840	18.79
13	A	3124	2832	8.54
14	A	1637	1484	19.96
15	A	1627	1475	1.34
16	A	1617	1465	5.78
17	A	1614	1463	3.56
18	A	1609	1458	7.55
19	A	1604	1454	0.79
20	A	1600	1450	9.73
21	A	1539	1395	7.30
22	A	1521	1378	9.64
23	A	1517	1375	1.50
24	A	1504	1363	0.16
25	A	1490	1350	1.42
26	A	1482	1343	2.77
27	A	1450	1314	0.37
28	A	1411	1279	3.45
29	A	1389	1259	5.99
30	A	1350	1224	7.49
31	A	1298	1176	4.20
32	A	1274	1154	13.42
33	A	1234	1119	28.69
34	A	1192	1080	8.81
35	A	1184	1073	2.61
36	A	1132	1026	3.39
37	A	1077	976	3.95
38	A	1048	950	0.47
39	A	1035	938	2.24
40	A	985	893	14.07
41	A	950	861	0.55
42	A	913	828	19.39
43	A	907	822	11.23
44	A	863	783	22.46
45	A	806	730	60.48
46	A	604	547	1.35
47	A	505	458	4.46
48	A	491	445	1.15
49	A	458	415	0.86
50	A	353	320	1.00
51	A	337	305	0.80
52	A	265	240	1.91
53	A	240	218	1.07
54	A	161	146	0.80

Unscaled Zero Point Vibrational Energy (zpe) 43513.2 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 39440.3 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 HF/Def2TZVPP

A	B	C
0.14546	0.07599	0.05498

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.867	-0.058	0.287
C2	-1.213	1.235	-0.195
C3	0.270	1.257	0.167
C4	0.986	-0.002	-0.328
N5	0.327	-1.223	0.124
C6	-1.088	-1.269	-0.215
C7	2.453	-0.029	0.074
H8	-2.897	-0.114	-0.045
H9	-1.886	-0.071	1.375
H10	-1.316	1.303	-1.276
H11	-1.720	2.099	0.218
H12	0.746	2.140	-0.246
H13	0.379	1.321	1.249
H14	0.932	-0.011	-1.415
H15	0.426	-1.297	1.117
H16	-1.507	-2.187	0.176
H17	-1.167	-1.326	-1.297
H18	2.937	-0.914	-0.314
H19	2.557	-0.037	1.155
H20	2.976	0.843	-0.299

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		1.5264	2.5121	2.9190	2.4894	1.5250	4.3246	1.0844	1.0879	2.1441	2.1630	3.4555	2.8049	3.2757	2.7355	2.1619	2.1465	4.9165	4.5081	4.9608
C2	1.5264		1.5271	2.5261	2.9179	2.5063	3.8864	2.1631	2.1504	1.0872	1.0841	2.1588	2.1506	2.7635	3.2891	3.4538	2.7881	4.6748	4.2013	4.2086
C3	2.5121	1.5271		1.5305	2.4819	2.8932	2.5347	3.4585	2.8062	2.1446	2.1614	1.0844	1.0887	2.1324	2.7297	3.8757	3.2993	3.4726	2.8069	2.7768
C4	2.9190	2.5261	1.5305		1.4602	2.4328	1.5210	3.8955	3.3399	2.8104	3.4688	2.1562	2.1460	1.0877	2.0198	3.3536	2.7074	2.1540	2.1608	2.1622
N5	2.4894	2.9179	2.4819	1.4602		1.4551	2.4391	3.4139	2.7909	3.3226	3.9035	3.4094	2.7828	2.0503	1.0006	2.0722	2.0640	2.6650	2.7288	3.3867
C6	1.5250	2.5063	2.8932	2.4328	1.4551		3.7622	2.1534	2.1445	2.7911	3.4538	3.8705	3.3167	2.6645	2.0167	1.0828	1.0858	4.0416	4.0839	4.5805
C7	4.3246	3.8864	2.5347	1.5210	2.4391	3.7622		5.3521	4.5297	4.2185	4.6857	2.7777	2.7392	2.1282	2.6079	4.5109	4.0825	1.0815	1.0859	1.0834
H8	1.0844	2.1631	3.4585	3.8955	3.4139	2.1534	5.3521		1.7437	2.4545	2.5210	4.2892	3.8035	4.0682	3.7145	2.5053	2.4555	5.8954	5.5854	5.9566
H9	1.0879	2.1504	2.8062	3.3399	2.7909	2.1445	4.5297	1.7437		3.0396	2.4654	3.8009	2.6617	3.9655	2.6300	2.4603	3.0378	5.1795	4.4487	5.2231
H10	2.1441	1.0872	2.1446	2.8104	3.3226	2.7911	4.2185	2.4545	3.0396		1.7398	2.4518	3.0401	2.6072	3.9395	3.7846	2.6339	4.8916	4.7645	4.4256
H11	2.1630	1.0841	2.1614	3.4688	3.9035	3.4538	4.6857	2.5210	2.4654	1.7398		2.5096	2.4638	3.7612	4.1169	4.2913	3.7860	5.5722	4.8713	4.8883
H12	3.4555	2.1588	1.0844	2.1562	3.4094	3.8705	2.7777	4.2892	3.8009	2.4518	2.5096		1.7435	2.4541	3.7111	4.8963	4.0962	3.7590	3.1589	2.5799
H13	2.8049	2.1506	1.0887	2.1460	2.7828	3.3167	2.7392	3.8035	2.6617	3.0401	2.4638	1.7435		3.0286	2.6223	4.1245	3.9848	3.7398	2.5687	3.0614
H14	3.2757	2.7635	2.1324	1.0877	2.0503	2.6645	2.1282	4.0682	3.9655	2.6072	3.7612	2.4541	3.0286		2.8840	3.6354	2.4803	2.4593	3.0404	2.4803
H15	2.7355	3.2891	2.7297	2.0198	1.0006	2.0167	2.6079	3.7145	2.6300	3.9395	4.1169	3.7111	2.6223	2.8840		2.3269	2.8921	2.9151	2.4758	3.6176
H16	2.1619	3.4538	3.8757	3.3536	2.0722	1.0828	4.5109	2.5053	2.4603	3.7846	4.2913	4.8963	4.1245	3.6354	2.3269		1.7394	4.6491	4.7009	5.4321
H17	2.1465	2.7881	3.2993	2.7074	2.0640	1.0858	4.0825	2.4555	3.0378	2.6339	3.7860	4.0962	3.9848	2.4803	2.8921	1.7394		4.2404	4.6415	4.7823
H18	4.9165	4.6748	3.4726	2.1540	2.6650	4.0416	1.0815	5.8954	5.1795	4.8916	5.5722	3.7590	3.7398	2.4593	2.9151	4.6491	4.2404		1.7531	1.7578
H19	4.5081	4.2013	2.8069	2.1608	2.7288	4.0839	1.0859	5.5854	4.4487	4.7645	4.8713	3.1589	2.5687	3.0404	2.4758	4.7009	4.6415	1.7531		1.7507
H20	4.9608	4.2086	2.7768	2.1622	3.3867	4.5805	1.0834	5.9566	5.2231	4.4256	4.8883	2.5799	3.0614	2.4803	3.6176	5.4321	4.7823	1.7578	1.7507

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	110.713	C1	C2	H10	109.083
C1	C2	H11	110.768	C1	C6	N5	113.280
C1	C6	H16	110.855	C1	C6	H17	109.448
C2	C1	C6	110.442	C2	C1	H8	110.758
C2	C1	H9	109.535	C2	C3	C4	111.413
C2	C3	H12	110.363	C2	C3	H13	109.464
C3	C2	H10	109.074	C3	C2	H11	110.590
C3	C4	N5	112.146	C3	C4	C7	112.328
C3	C4	H14	107.867	C4	C3	H12	109.911
C4	C3	H13	108.867	C4	N5	C6	113.121
C4	N5	H15	108.892	C4	C7	H18	110.583
C4	C7	H19	110.866	C4	C7	H20	111.127
N5	C4	C7	109.788	N5	C4	H14	106.242
N5	C6	H16	108.585	N5	C6	H17	107.754
C6	C1	H8	110.079	C6	C1	H9	109.169
C6	N5	H15	109.011	C7	C4	H14	108.189
H8	C1	H9	106.774	H10	C2	H11	106.499
H12	C3	H13	106.695	H16	C6	H17	106.660
H18	C7	H19	107.964	H18	C7	H20	108.570
H19	C7	H20	107.611

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.082
2	C	-0.059
3	C	-0.128
4	C	0.183
5	N	-0.309
6	C	0.009
7	C	-0.215
8	H	0.044
9	H	0.024
10	H	0.038
11	H	0.049
12	H	0.045
13	H	0.028
14	H	0.020
15	H	0.097
16	H	0.053
17	H	0.035
18	H	0.077
19	H	0.039
20	H	0.051

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

	x	y	z	Total
	-0.507	0.828	0.502	1.093
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.254	1.700	0.302
y	1.700	-48.583	-1.486
z	0.302	-1.486	-44.396

Traceless
	x	y	z
x	0.235	1.700	0.302
y	1.700	-3.258	-1.486
z	0.302	-1.486	3.023

Polar
3z²-r²	6.047
x²-y²	2.329
xy	1.700
xz	0.302
yz	-1.486

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

	x	y	z
x	12.013	0.178	0.059
y	0.178	10.723	-0.071
z	0.059	-0.071	9.717

<r²> (average value of r²) Å²

<r²>	229.847
(<r²>)^1/2	15.161

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

using model chemistry: HF/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: HF/Def2TZVPP

States and conformations

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