CCCBDB calculation results Page

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

Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-291.032601
Energy at 298.15K	-291.048844
HF Energy	-291.032601
Nuclear repulsion energy

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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3365	3299	6.62
2	A	3081	3021	29.20
3	A	3054	2994	54.28
4	A	3028	2968	71.03
5	A	3019	2960	63.85
6	A	3012	2953	75.38
7	A	3007	2948	61.58
8	A	2983	2924	43.29
9	A	2971	2913	52.32
10	A	2966	2907	26.21
11	A	2961	2903	27.96
12	A	2956	2898	35.06
13	A	2945	2887	11.48
14	A	1504	1475	2.49
15	A	1500	1470	3.98
16	A	1498	1469	8.10
17	A	1486	1457	8.52
18	A	1481	1452	2.86
19	A	1479	1450	0.86
20	A	1467	1438	7.73
21	A	1406	1379	6.09
22	A	1384	1356	6.14
23	A	1374	1347	2.42
24	A	1367	1340	1.80
25	A	1353	1327	4.89
26	A	1351	1325	1.57
27	A	1322	1296	0.82
28	A	1293	1268	7.05
29	A	1273	1248	5.00
30	A	1227	1203	6.15
31	A	1185	1162	4.69
32	A	1160	1138	10.68
33	A	1111	1089	18.76
34	A	1096	1075	5.38
35	A	1080	1059	11.59
36	A	1051	1031	4.24
37	A	989	970	5.74
38	A	962	943	0.70
39	A	950	931	0.32
40	A	919	901	27.11
41	A	879	862	3.14
42	A	841	824	0.12
43	A	831	815	35.47
44	A	803	788	17.92
45	A	747	733	45.07
46	A	556	545	1.20
47	A	468	459	4.43
48	A	454	446	0.79
49	A	422	414	1.06
50	A	332	326	0.70
51	A	312	306	0.91
52	A	246	241	2.29
53	A	218	214	0.71
54	A	149	146	0.83

Unscaled Zero Point Vibrational Energy (zpe) 40436.2 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 39643.7 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 B97D3/6-31G*

A	B	C
0.14254	0.07481	0.05412

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.882	-0.060	0.292
C2	-1.227	1.241	-0.199
C3	0.266	1.271	0.168
C4	0.992	0.002	-0.331
N5	0.345	-1.248	0.114
C6	-1.089	-1.281	-0.212
C7	2.466	-0.019	0.078
H8	-2.931	-0.120	-0.041
H9	-1.896	-0.070	1.396
H10	-1.329	1.303	-1.297
H11	-1.745	2.121	0.215
H12	0.749	2.171	-0.246
H13	0.376	1.326	1.267
H14	0.933	-0.006	-1.436
H15	0.442	-1.300	1.134
H16	-1.511	-2.215	0.189
H17	-1.173	-1.338	-1.311
H18	2.957	-0.928	-0.296
H19	2.565	-0.003	1.176
H20	2.997	0.861	-0.316

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		1.5373	2.5300	2.9418	2.5306	1.5407	4.3543	1.1025	1.1046	2.1654	2.1858	3.4916	2.8231	3.3037	2.7658	2.1895	2.1698	4.9514	4.5342	5.0020
C2	1.5373		1.5383	2.5452	2.9609	2.5258	3.9125	2.1868	2.1712	1.1044	1.1013	2.1847	2.1740	2.7843	3.3203	3.4897	2.8091	4.7139	4.2209	4.2425
C3	2.5300	1.5383		1.5445	2.5205	2.9140	2.5518	3.4932	2.8250	2.1663	2.1841	1.1027	1.1054	2.1558	2.7521	3.9126	3.3261	3.5054	2.8141	2.8031
C4	2.9418	2.5452	1.5445		1.4765	2.4478	1.5304	3.9360	3.3659	2.8303	3.5040	2.1845	2.1650	1.1058	2.0364	3.3839	2.7278	2.1741	2.1783	2.1808
N5	2.5306	2.9609	2.5205	1.4765		1.4712	2.4524	3.4686	2.8375	3.3616	3.9655	3.4620	2.8207	2.0712	1.0258	2.0939	2.0840	2.6633	2.7577	3.4152
C6	1.5407	2.5258	2.9140	2.4478	1.4712		3.7843	2.1840	2.1686	2.8123	3.4900	3.9112	3.3361	2.6854	2.0389	1.1009	1.1038	4.0625	4.1123	4.6142
C7	4.3543	3.9125	2.5518	1.5304	2.4524	3.7843		5.4002	4.5574	4.2475	4.7258	2.8018	2.7556	2.1544	2.6189	4.5450	4.1126	1.0984	1.1025	1.0997
H8	1.1025	2.1868	3.4932	3.9360	3.4686	2.1840	5.4002		1.7729	2.4839	2.5478	4.3402	3.8393	4.1100	3.7622	2.5419	2.4879	5.9489	5.6304	6.0148
H9	1.1046	2.1712	2.8250	3.3659	2.8375	2.1686	4.5574	1.7729		3.0763	2.4935	3.8363	2.6696	4.0034	2.6544	2.4910	3.0760	5.2102	4.4661	5.2662
H10	2.1654	1.1044	2.1663	2.8303	3.3616	2.8123	4.2475	2.4839	3.0763		1.7690	2.4855	3.0791	2.6171	3.9778	3.8233	2.6451	4.9340	4.7936	4.4572
H11	2.1858	1.1013	2.1841	3.5040	3.9655	3.4900	4.7258	2.5478	2.4935	1.7690		2.5370	2.4971	3.7975	4.1629	4.3418	3.8232	5.6269	4.8995	4.9349
H12	3.4916	2.1847	1.1027	2.1845	3.4620	3.9112	2.8018	4.3402	3.8363	2.4855	2.5370		1.7724	2.4883	3.7486	4.9535	4.1403	3.8054	3.1692	2.6027
H13	2.8231	2.1740	1.1054	2.1650	2.8207	3.3361	2.7556	3.8393	2.6696	3.0791	2.4971	1.7724		3.0641	2.6309	4.1547	4.0176	3.7661	2.5622	3.0968
H14	3.3037	2.7843	2.1558	1.1058	2.0712	2.6854	2.1544	4.1100	4.0034	2.6171	3.7975	2.4883	3.0641		2.9188	3.6732	2.4945	2.4986	3.0791	2.5025
H15	2.7658	3.3203	2.7521	2.0364	1.0258	2.0389	2.6189	3.7622	2.6544	3.9778	4.1629	3.7486	2.6309	2.9188		2.3541	2.9304	2.9171	2.4884	3.6470
H16	2.1895	3.4897	3.9126	3.3839	2.0939	1.1009	4.5450	2.5419	2.4910	3.8233	4.3418	4.9535	4.1547	3.6732	2.3541		1.7709	4.6748	4.7410	5.4803
H17	2.1698	2.8091	3.3261	2.7278	2.0840	1.1038	4.1126	2.4879	3.0760	2.6451	3.8232	4.1403	4.0176	2.4945	2.9304	1.7709		4.2722	4.6835	4.8173
H18	4.9514	4.7139	3.5054	2.1741	2.6633	4.0625	1.0984	5.9489	5.2102	4.9340	5.6269	3.8054	3.7661	2.4986	2.9171	4.6748	4.2722		1.7820	1.7890
H19	4.5342	4.2209	2.8141	2.1783	2.7577	4.1123	1.1025	5.6304	4.4661	4.7936	4.8995	3.1692	2.5622	3.0791	2.4884	4.7410	4.6835	1.7820		1.7771
H20	5.0020	4.2425	2.8031	2.1808	3.4152	4.6142	1.0997	6.0148	5.2662	4.4572	4.9349	2.6027	3.0968	2.5025	3.6470	5.4803	4.8173	1.7890	1.7771

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	110.798	C1	C2	H10	108.955
C1	C2	H11	110.821	C1	C6	N5	114.087
C1	C6	H16	110.969	C1	C6	H17	109.187
C2	C1	C6	110.293	C2	C1	H8	110.782
C2	C1	H9	109.456	C2	C3	C4	111.340
C2	C3	H12	110.501	C2	C3	H13	109.528
C3	C2	H10	108.929	C3	C2	H11	110.659
C3	C4	N5	112.909	C3	C4	C7	112.271
C3	C4	H14	107.654	C4	C3	H12	110.268
C4	C3	H13	108.381	C4	N5	C6	112.484
C4	N5	H15	107.749	C4	C7	H18	110.600
C4	C7	H19	110.597	C4	C7	H20	111.100
N5	C4	C7	109.506	N5	C4	H14	105.721
N5	C6	H16	108.339	N5	C6	H17	107.198
C6	C1	H8	110.541	C6	C1	H9	108.918
C6	N5	H15	108.291	C7	C4	H14	108.463
H8	C1	H9	106.765	H10	C2	H11	106.554
H12	C3	H13	106.686	H16	C6	H17	106.743
H18	C7	H19	108.023	H18	C7	H20	108.828
H19	C7	H20	107.583

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.272
2	C	-0.270
3	C	-0.263
4	C	0.020
5	N	-0.518
6	C	-0.157
7	C	-0.459
8	H	0.133
9	H	0.127
10	H	0.133
11	H	0.137
12	H	0.131
13	H	0.122
14	H	0.130
15	H	0.280
16	H	0.141
17	H	0.140
18	H	0.162
19	H	0.136
20	H	0.146

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

	x	y	z	Total
	-0.463	0.817	0.525	1.076
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.368	1.671	0.331
y	1.671	-47.837	-1.401
z	0.331	-1.401	-43.743

Traceless
	x	y	z
x	0.422	1.671	0.331
y	1.671	-3.281	-1.401
z	0.331	-1.401	2.859

Polar
3z²-r²	5.719
x²-y²	2.469
xy	1.671
xz	0.331
yz	-1.401

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

	x	y	z
x	11.701	0.289	0.056
y	0.289	10.254	-0.150
z	0.056	-0.150	9.387

<r²> (average value of r²) Å²

<r²>	232.685
(<r²>)^1/2	15.254

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

using model chemistry: B97D3/6-31G*

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: B97D3/6-31G*

States and conformations

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