CCCBDB calculation results Page

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

Energy calculated at wB97X-D/6-311G**

	hartrees
Energy at 0K	-291.212390
Energy at 298.15K	-291.228878
HF Energy	-291.212390
Nuclear repulsion energy	332.777498

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 wB97X-D/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3528	3374	0.71
2	A	3143	3007	24.03
3	A	3116	2980	48.96
4	A	3096	2961	60.18
5	A	3091	2957	44.91
6	A	3086	2952	56.91
7	A	3082	2948	50.98
8	A	3041	2909	39.94
9	A	3034	2902	58.51
10	A	3031	2899	17.33
11	A	3029	2897	31.16
12	A	3022	2890	27.68
13	A	3012	2881	7.83
14	A	1518	1452	14.97
15	A	1506	1440	4.26
16	A	1502	1437	7.02
17	A	1492	1427	11.11
18	A	1490	1425	6.91
19	A	1486	1422	2.72
20	A	1476	1412	9.31
21	A	1421	1359	12.37
22	A	1403	1342	3.20
23	A	1397	1336	5.32
24	A	1390	1329	0.63
25	A	1373	1314	1.78
26	A	1370	1311	0.19
27	A	1342	1283	1.34
28	A	1314	1257	3.58
29	A	1296	1239	5.38
30	A	1261	1206	9.83
31	A	1204	1152	5.68
32	A	1188	1136	12.09
33	A	1162	1111	19.80
34	A	1125	1076	3.71
35	A	1117	1069	4.38
36	A	1081	1034	3.48
37	A	1008	964	5.43
38	A	989	946	0.17
39	A	973	931	2.47
40	A	931	891	14.34
41	A	895	857	2.72
42	A	866	829	5.62
43	A	851	814	33.68
44	A	817	782	14.56
45	A	766	733	61.43
46	A	569	544	0.93
47	A	482	461	5.18
48	A	465	445	0.83
49	A	433	414	1.07
50	A	338	323	0.93
51	A	323	309	0.84
52	A	254	243	2.43
53	A	223	213	0.58
54	A	153	146	0.76

Unscaled Zero Point Vibrational Energy (zpe) 41278.9 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 39483.2 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 wB97X-D/6-311G**

A	B	C
0.14431	0.07570	0.05476

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.872	-0.059	0.288
C2	-1.218	1.237	-0.196
C3	0.269	1.263	0.167
C4	0.987	0.000	-0.330
N5	0.336	-1.234	0.121
C6	-1.086	-1.273	-0.214
C7	2.454	-0.024	0.075
H8	-2.913	-0.116	-0.046
H9	-1.888	-0.073	1.386
H10	-1.321	1.305	-1.287
H11	-1.730	2.109	0.222
H12	0.748	2.155	-0.249
H13	0.381	1.321	1.259
H14	0.928	-0.009	-1.427
H15	0.435	-1.295	1.132
H16	-1.509	-2.202	0.179
H17	-1.166	-1.329	-1.307
H18	2.939	-0.923	-0.310
H19	2.553	-0.024	1.166
H20	2.982	0.854	-0.307

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		1.5299	2.5187	2.9251	2.5070	1.5314	4.3314	1.0946	1.0981	2.1545	2.1732	3.4720	2.8144	3.2837	2.7502	2.1762	2.1582	4.9246	4.5110	4.9747
C2	1.5299		1.5307	2.5313	2.9361	2.5138	3.8918	2.1736	2.1601	1.0977	1.0939	2.1707	2.1634	2.7700	3.3024	3.4713	2.7970	4.6861	4.2026	4.2189
C3	2.5187	1.5307		1.5351	2.4981	2.9007	2.5375	3.4740	2.8143	2.1548	2.1708	1.0950	1.0993	2.1435	2.7387	3.8943	3.3094	3.4836	2.8052	2.7845
C4	2.9251	2.5313	1.5351		1.4660	2.4355	1.5223	3.9115	3.3482	2.8183	3.4826	2.1698	2.1530	1.0993	2.0291	3.3671	2.7124	2.1598	2.1658	2.1705
N5	2.5070	2.9361	2.4981	1.4660		1.4620	2.4396	3.4402	2.8097	3.3425	3.9308	3.4340	2.7971	2.0609	1.0175	2.0848	2.0752	2.6567	2.7330	3.3974
C6	1.5314	2.5138	2.9007	2.4355	1.4620		3.7654	2.1692	2.1552	2.8020	3.4704	3.8886	3.3246	2.6693	2.0317	1.0935	1.0973	4.0418	4.0876	4.5917
C7	4.3314	3.8918	2.5375	1.5223	2.4396	3.7654		5.3691	4.5357	4.2272	4.6981	2.7861	2.7403	2.1415	2.6094	4.5236	4.0890	1.0916	1.0961	1.0931
H8	1.0946	2.1736	3.4740	3.9115	3.4402	2.1692	5.3691		1.7614	2.4680	2.5338	4.3130	3.8229	4.0829	3.7400	2.5243	2.4730	5.9134	5.5990	5.9798
H9	1.0981	2.1601	2.8143	3.3482	2.8097	2.1552	4.5357	1.7614		3.0596	2.4778	3.8189	2.6654	3.9806	2.6372	2.4764	3.0584	5.1863	4.4460	5.2383
H10	2.1545	1.0977	2.1548	2.8183	3.3425	2.8020	4.2272	2.4680	3.0596		1.7576	2.4664	3.0624	2.6082	3.9613	3.8051	2.6386	4.9057	4.7736	4.4361
H11	2.1732	1.0939	2.1708	3.4826	3.9308	3.4704	4.6981	2.5338	2.4778	1.7576		2.5225	2.4801	3.7772	4.1352	4.3164	3.8048	5.5921	4.8761	4.9045
H12	3.4720	2.1707	1.0950	2.1698	3.4340	3.8886	2.7861	4.3130	3.8189	2.4664	2.5225		1.7620	2.4712	3.7292	4.9257	4.1143	3.7787	3.1632	2.5859
H13	2.8144	2.1634	1.0993	2.1530	2.7971	3.3246	2.7403	3.8229	2.6654	3.0624	2.4801	1.7620		3.0472	2.6193	4.1410	4.0003	3.7471	2.5559	3.0721
H14	3.2837	2.7700	2.1435	1.0993	2.0609	2.6693	2.1415	4.0829	3.9806	2.6082	3.7772	2.4712	3.0472		2.9060	3.6506	2.4780	2.4760	3.0607	2.4940
H15	2.7502	3.3024	2.7387	2.0291	1.0175	2.0317	2.6094	3.7400	2.6372	3.9613	4.1352	3.7292	2.6193	2.9060		2.3478	2.9181	2.9131	2.4698	3.6297
H16	2.1762	3.4713	3.8943	3.3671	2.0848	1.0935	4.5236	2.5243	2.4764	3.8051	4.3164	4.9257	4.1410	3.6506	2.3478		1.7574	4.6545	4.7136	5.4540
H17	2.1582	2.7970	3.3094	2.7124	2.0752	1.0973	4.0890	2.4730	3.0584	2.6386	3.8048	4.1143	4.0003	2.4780	2.9181	1.7574		4.2443	4.6531	4.7930
H18	4.9246	4.6861	3.4836	2.1598	2.6567	4.0418	1.0916	5.9134	5.1863	4.9057	5.5921	3.7787	3.7471	2.4760	2.9131	4.6545	4.2443		1.7710	1.7773
H19	4.5110	4.2026	2.8052	2.1658	2.7330	4.0876	1.0961	5.5990	4.4460	4.7736	4.8761	3.1632	2.5559	3.0607	2.4698	4.7136	4.6531	1.7710		1.7681
H20	4.9747	4.2189	2.7845	2.1705	3.3974	4.5917	1.0931	5.9798	5.2383	4.4361	4.9045	2.5859	3.0721	2.4940	3.6297	5.4540	4.7930	1.7773	1.7681

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	110.766	C1	C2	H10	109.053
C1	C2	H11	110.752	C1	C6	N5	113.736
C1	C6	H16	110.905	C1	C6	H17	109.260
C2	C1	C6	110.402	C2	C1	H8	110.739
C2	C1	H9	109.465	C2	C3	C4	111.315
C2	C3	H12	110.427	C2	C3	H13	109.599
C3	C2	H10	109.017	C3	C2	H11	110.502
C3	C4	N5	112.673	C3	C4	C7	112.190
C3	C4	H14	107.763	C4	C3	H12	110.048
C4	C3	H13	108.495	C4	N5	C6	112.572
C4	N5	H15	108.223	C4	C7	H18	110.356
C4	C7	H19	110.559	C4	C7	H20	111.111
N5	C4	C7	109.440	N5	C4	H14	106.024
N5	C6	H16	108.474	N5	C6	H17	107.501
C6	C1	H8	110.280	C6	C1	H9	108.983
C6	N5	H15	108.726	C7	C4	H14	108.469
H8	C1	H9	106.889	H10	C2	H11	106.638
H12	C3	H13	106.832	H16	C6	H17	106.674
H18	C7	H19	108.101	H18	C7	H20	108.881
H19	C7	H20	107.737

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.235
2	C	-0.243
3	C	-0.200
4	C	-0.119
5	N	-0.367
6	C	-0.126
7	C	-0.285
8	H	0.119
9	H	0.107
10	H	0.115
11	H	0.124
12	H	0.119
13	H	0.103
14	H	0.122
15	H	0.178
16	H	0.126
17	H	0.117
18	H	0.129
19	H	0.102
20	H	0.113

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

	x	y	z	Total
	-0.505	0.804	0.495	1.071
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.787	1.761	0.313
y	1.761	-48.205	-1.456
z	0.313	-1.456	-44.281

Traceless
	x	y	z
x	0.456	1.761	0.313
y	1.761	-3.171	-1.456
z	0.313	-1.456	2.716

Polar
3z²-r²	5.431
x²-y²	2.418
xy	1.761
xz	0.313
yz	-1.456

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

	x	y	z
x	12.122	0.224	0.074
y	0.224	10.702	-0.094
z	0.074	-0.094	9.910

<r²> (average value of r²) Å²

<r²>	230.601
(<r²>)^1/2	15.186

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

using model chemistry: wB97X-D/6-311G**

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: wB97X-D/6-311G**

States and conformations

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