CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	NH equatorial	¹A^'
1	2	no	NH axial	¹A^'

Conformer 1 (NH equatorial)

Jump to S1C2

Energy calculated at B3LYP/SDD

	hartrees
Energy at 0K	-251.861717
Energy at 298.15K	-251.875939
Nuclear repulsion energy	256.637616

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 B3LYP/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3540	3403	1.59
2	A'	3111	2991	134.94
3	A'	3093	2973	6.91
4	A'	3083	2964	80.02
5	A'	3045	2927	20.62
6	A'	3024	2907	40.64
7	A'	2916	2803	188.10
8	A'	1527	1468	5.97
9	A'	1514	1455	9.33
10	A'	1508	1450	11.16
11	A'	1426	1371	0.90
12	A'	1389	1336	1.76
13	A'	1316	1265	0.25
14	A'	1293	1243	2.40
15	A'	1175	1130	2.80
16	A'	1077	1036	1.24
17	A'	1055	1014	12.45
18	A'	905	870	8.55
19	A'	873	839	4.10
20	A'	818	786	0.34
21	A'	677	651	85.23
22	A'	531	511	57.69
23	A'	428	411	16.30
24	A'	376	362	3.66
25	A'	232	223	1.60
26	A"	3102	2982	11.32
27	A"	3088	2968	116.64
28	A"	3045	2927	53.12
29	A"	2909	2796	49.79
30	A"	1515	1456	0.19
31	A"	1501	1443	1.45
32	A"	1491	1434	7.93
33	A"	1382	1329	0.55
34	A"	1379	1326	0.12
35	A"	1360	1307	29.71
36	A"	1299	1249	2.33
37	A"	1210	1163	10.78
38	A"	1179	1134	5.57
39	A"	1147	1103	11.86
40	A"	1093	1051	3.63
41	A"	988	950	2.36
42	A"	888	853	1.82
43	A"	830	798	0.26
44	A"	448	431	0.97
45	A"	238	228	0.77

Unscaled Zero Point Vibrational Energy (zpe) 35010.6 cm^-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 33655.7 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 B3LYP/SDD

A	B	C
0.14735	0.14600	0.08287

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

Geometric Data calculated at B3LYP/SDD

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.647	1.333	0.000
H2	0.590	2.431	0.000
H3	1.717	1.070	0.000
C4	-0.018	0.760	1.273
C5	-0.018	0.760	-1.273
C6	-0.018	-0.783	-1.238
C7	-0.018	-0.783	1.238
N8	-0.674	-1.252	0.000
H9	-0.851	-2.256	0.000
H10	0.507	1.110	2.174
H11	0.507	1.110	-2.174
H12	-1.059	1.109	1.334
H13	-1.059	1.109	-1.334
H14	1.032	-1.138	-1.317
H15	1.032	-1.138	1.317
H16	-0.568	-1.182	-2.100
H17	-0.568	-1.182	2.100

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0989	1.1021	1.5471	1.5471	2.5403	2.5403	2.9031	3.8891	2.1895	2.1895	2.1767	2.1767	2.8270	2.8270	3.4950	3.4950
H2	1.0989		1.7675	2.1873	2.1873	3.4971	3.4971	3.8934	4.9029	2.5449	2.5449	2.4987	2.4987	3.8300	3.8300	4.3365	4.3365
H3	1.1021	1.7675		2.1746	2.1746	2.8239	2.8239	3.3325	4.2014	2.4879	2.4879	3.0796	3.0796	2.6603	2.6603	3.8342	3.8342
C4	1.5471	2.1873	2.1746		2.5470	2.9472	1.5430	2.4694	3.3775	1.0995	3.5045	1.0989	2.8289	3.3786	2.1699	3.9312	2.1811
C5	1.5471	2.1873	2.1746	2.5470		1.5430	2.9472	2.4694	3.3775	3.5045	1.0995	2.8289	1.0989	2.1699	3.3786	2.1811	3.9312
C6	2.5403	3.4971	2.8239	2.9472	1.5430		2.4755	1.4771	2.0963	3.9365	2.1759	3.3577	2.1610	1.1119	2.7847	1.0977	3.4061
C7	2.5403	3.4971	2.8239	1.5430	2.9472	2.4755		1.4771	2.0963	2.1759	3.9365	2.1610	3.3577	2.7847	1.1119	3.4061	1.0977
N8	2.9031	3.8934	3.3325	2.4694	2.4694	1.4771	1.4771		1.0193	3.4201	3.4201	2.7385	2.7385	2.1582	2.1582	2.1038	2.1038
H9	3.8891	4.9029	4.2014	3.3775	3.3775	2.0963	2.0963	1.0193		4.2304	4.2304	3.6250	3.6250	2.5552	2.5552	2.3752	2.3752
H10	2.1895	2.5449	2.4879	1.0995	3.5045	3.9365	2.1759	3.4201	4.2304		4.3472	1.7767	3.8411	4.1847	2.4627	4.9673	2.5330
H11	2.1895	2.5449	2.4879	3.5045	1.0995	2.1759	3.9365	3.4201	4.2304	4.3472		3.8411	1.7767	2.4627	4.1847	2.5330	4.9673
H12	2.1767	2.4987	3.0796	1.0989	2.8289	3.3577	2.1610	2.7385	3.6250	1.7767	3.8411		2.6679	4.0554	3.0695	4.1572	2.4653
H13	2.1767	2.4987	3.0796	2.8289	1.0989	2.1610	3.3577	2.7385	3.6250	3.8411	1.7767	2.6679		3.0695	4.0554	2.4653	4.1572
H14	2.8270	3.8300	2.6603	3.3786	2.1699	1.1119	2.7847	2.1582	2.5552	4.1847	2.4627	4.0554	3.0695		2.6331	1.7821	3.7729
H15	2.8270	3.8300	2.6603	2.1699	3.3786	2.7847	1.1119	2.1582	2.5552	2.4627	4.1847	3.0695	4.0554	2.6331		3.7729	1.7821
H16	3.4950	4.3365	3.8342	3.9312	2.1811	1.0977	3.4061	2.1038	2.3752	4.9673	2.5330	4.1572	2.4653	1.7821	3.7729		4.1999
H17	3.4950	4.3365	3.8342	2.1811	3.9312	3.4061	1.0977	2.1038	2.3752	2.5330	4.9673	2.4653	4.1572	3.7729	1.7821	4.1999

picture of Piperidine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.590	C1	C4	H10	110.503
C1	C4	H12	109.539	C1	C5	C6	110.590
C1	C5	H11	110.503	C1	C5	H13	109.539
H2	C1	H3	106.839	H2	C1	C4	110.363
H2	C1	C5	110.363	H3	C1	C4	109.186
H3	C1	C5	109.186	C4	C1	C5	110.807
C4	C7	N8	109.681	C4	C7	H15	108.544
C4	C7	H17	110.225	C5	C6	N8	109.681
C5	C6	H14	108.544	C5	C6	H16	110.225
C6	C5	H11	109.715	C6	C5	H13	108.595
C6	N8	C7	113.846	C6	N8	H9	112.943
C7	C4	H10	109.715	C7	C4	H12	108.595
C7	N8	H9	112.943	N8	C6	H14	112.170
N8	C6	H16	108.687	N8	C7	H15	112.170
N8	C7	H17	108.687	H10	C4	H12	107.834
H11	C5	H13	107.834	H14	C6	H16	107.509
H15	C7	H17	107.509

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/SDD Charges (e)

Number	Element	Mulliken
1	C	-0.356
2	H	0.190
3	H	0.167
4	C	-0.315
5	C	-0.315
6	C	-0.357
7	C	-0.357
8	N	-0.307
9	H	0.253
10	H	0.167
11	H	0.167
12	H	0.186
13	H	0.186
14	H	0.154
15	H	0.154
16	H	0.192
17	H	0.192

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

	x	y	z	Total
	0.825	-0.515	0.000	0.972
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.702	-0.031	0.000
y	-0.031	-35.845	0.000
z	0.000	0.000	-37.404

Traceless
	x	y	z
x	-4.078	-0.031	0.000
y	-0.031	3.208	0.000
z	0.000	0.000	0.869

Polar
3z²-r²	1.739
x²-y²	-4.857
xy	-0.031
xz	0.000
yz	0.000

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

	x	y	z
x	7.476	0.400	0.000
y	0.400	8.598	0.000
z	0.000	0.000	9.035

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (NH axial)

Jump to S1C1

Energy calculated at B3LYP/SDD

	hartrees
Energy at 0K	-251.861043
Energy at 298.15K	-251.875233
Nuclear repulsion energy	256.032270

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 B3LYP/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3514	3378	1.84
2	A'	3109	2989	108.82
3	A'	3092	2972	75.81
4	A'	3081	2961	60.20
5	A'	3037	2920	45.91
6	A'	3027	2910	32.62
7	A'	3023	2906	39.78
8	A'	1520	1461	6.97
9	A'	1510	1451	15.30
10	A'	1505	1446	4.67
11	A'	1401	1347	0.49
12	A'	1381	1327	2.54
13	A'	1342	1290	0.04
14	A'	1281	1232	6.03
15	A'	1197	1151	1.71
16	A'	1057	1016	3.99
17	A'	1021	982	6.55
18	A'	908	873	4.44
19	A'	862	828	25.24
20	A'	813	782	4.90
21	A'	665	639	166.00
22	A'	552	531	7.08
23	A'	433	417	2.63
24	A'	375	361	10.17
25	A'	228	220	9.25
26	A"	3105	2985	32.95
27	A"	3080	2961	96.90
28	A"	3034	2916	29.08
29	A"	3023	2906	52.04
30	A"	1507	1449	0.01
31	A"	1502	1444	10.15
32	A"	1486	1429	11.24
33	A"	1389	1336	0.41
34	A"	1376	1322	1.94
35	A"	1370	1317	1.65
36	A"	1305	1254	0.94
37	A"	1224	1177	18.40
38	A"	1135	1091	1.91
39	A"	1130	1086	12.28
40	A"	1092	1050	5.32
41	A"	960	923	8.40
42	A"	877	844	1.46
43	A"	818	786	0.00
44	A"	455	437	1.07
45	A"	226	217	0.00

Unscaled Zero Point Vibrational Energy (zpe) 35013.9 cm^-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 33658.9 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 B3LYP/SDD

A	B	C
0.14617	0.14431	0.08258

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

Geometric Data calculated at B3LYP/SDD

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.651	1.331	0.000
H2	0.594	2.428	0.000
H3	1.721	1.068	0.000
C4	-0.011	0.756	1.277
C5	-0.011	0.756	-1.277
C6	-0.011	-0.795	-1.237
C7	-0.011	-0.795	1.237
N8	-0.605	-1.353	0.000
H9	-1.624	-1.273	0.000
H10	0.519	1.108	2.175
H11	0.519	1.108	-2.175
H12	-1.049	1.119	1.348
H13	-1.049	1.119	-1.348
H14	1.027	-1.156	-1.301
H15	1.027	-1.156	1.301
H16	-0.550	-1.207	-2.099
H17	-0.550	-1.207	2.099

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0990	1.1019	1.5483	1.5483	2.5468	2.5468	2.9634	3.4570	2.1899	2.1899	2.1796	2.1796	2.8314	2.8314	3.5054	3.5054
H2	1.0990		1.7667	2.1887	2.1887	3.5050	3.5050	3.9671	4.3143	2.5449	2.5449	2.4959	2.4959	3.8374	3.8374	4.3507	4.3507
H3	1.1019	1.7667		2.1737	2.1737	2.8282	2.8282	3.3576	4.0823	2.4851	2.4851	3.0806	3.0806	2.6680	2.6680	3.8391	3.8391
C4	1.5483	2.1887	2.1737		2.5534	2.9537	1.5520	2.5366	2.8895	1.1002	3.5094	1.1017	2.8460	3.3732	2.1756	3.9425	2.1959
C5	1.5483	2.1887	2.1737	2.5534		1.5520	2.9537	2.5366	2.8895	3.5094	1.1002	2.8460	1.1017	2.1756	3.3732	2.1959	3.9425
C6	2.5468	3.5050	2.8282	2.9537	1.5520		2.4735	1.4815	2.0880	3.9423	2.1871	3.3798	2.1800	1.1006	2.7655	1.0975	3.4044
C7	2.5468	3.5050	2.8282	1.5520	2.9537	2.4735		1.4815	2.0880	2.1871	3.9423	2.1800	3.3798	2.7655	1.1006	3.4044	1.0975
N8	2.9634	3.9671	3.3576	2.5366	2.5366	1.4815	1.4815		1.0216	3.4718	3.4718	2.8505	2.8505	2.0970	2.0970	2.1052	2.1052
H9	3.4570	4.3143	4.0823	2.8895	2.8895	2.0880	2.0880	1.0216		3.8716	3.8716	2.8049	2.8049	2.9554	2.9554	2.3589	2.3589
H10	2.1899	2.5449	2.4851	1.1002	3.5094	3.9423	2.1871	3.4718	3.8716		4.3493	1.7718	3.8560	4.1792	2.4794	4.9770	2.5512
H11	2.1899	2.5449	2.4851	3.5094	1.1002	2.1871	3.9423	3.4718	3.8716	4.3493		3.8560	1.7718	2.4794	4.1792	2.5512	4.9770
H12	2.1796	2.4959	3.0806	1.1017	2.8460	3.3798	2.1800	2.8505	2.8049	1.7718	3.8560		2.6968	4.0622	3.0795	4.1885	2.4940
H13	2.1796	2.4959	3.0806	2.8460	1.1017	2.1800	3.3798	2.8505	2.8049	3.8560	1.7718	2.6968		3.0795	4.0622	2.4940	4.1885
H14	2.8314	3.8374	2.6680	3.3732	2.1756	1.1006	2.7655	2.0970	2.9554	4.1792	2.4794	4.0622	3.0795		2.6023	1.7685	3.7489
H15	2.8314	3.8374	2.6680	2.1756	3.3732	2.7655	1.1006	2.0970	2.9554	2.4794	4.1792	3.0795	4.0622	2.6023		3.7489	1.7685
H16	3.5054	4.3507	3.8391	3.9425	2.1959	1.0975	3.4044	2.1052	2.3589	4.9770	2.5512	4.1885	2.4940	1.7685	3.7489		4.1987
H17	3.5054	4.3507	3.8391	2.1959	3.9425	3.4044	1.0975	2.1052	2.3589	2.5512	4.9770	2.4940	4.1885	3.7489	1.7685	4.1987

picture of Piperidine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.463	C1	C4	H10	110.412
C1	C4	H12	109.516	C1	C5	C6	110.463
C1	C5	H11	110.412	C1	C5	H13	109.516
H2	C1	H3	106.778	H2	C1	C4	110.380
H2	C1	C5	110.380	H3	C1	C4	109.046
H3	C1	C5	109.046	C4	C1	C5	111.097
C4	C7	N8	113.464	C4	C7	H15	109.019
C4	C7	H17	110.777	C5	C6	N8	113.464
C5	C6	H14	109.019	C5	C6	H16	110.777
C6	C5	H11	109.934	C6	C5	H13	109.292
C6	N8	C7	113.189	C6	N8	H9	111.744
C7	C4	H10	109.934	C7	C4	H12	109.292
C7	N8	H9	111.744	N8	C6	H14	107.700
N8	C6	H16	108.512	N8	C7	H15	107.700
N8	C7	H17	108.512	H10	C4	H12	107.158
H11	C5	H13	107.158	H14	C6	H16	107.135
H15	C7	H17	107.135

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/SDD Charges (e)

Number	Element	Mulliken
1	C	-0.349
2	H	0.191
3	H	0.171
4	C	-0.328
5	C	-0.328
6	C	-0.392
7	C	-0.392
8	N	-0.263
9	H	0.239
10	H	0.173
11	H	0.173
12	H	0.170
13	H	0.170
14	H	0.184
15	H	0.184
16	H	0.198
17	H	0.198

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

	x	y	z	Total
	-0.323	1.402	0.000	1.438
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.117	-0.094	0.000
y	-0.094	-43.927	0.000
z	0.000	0.000	-37.215

Traceless
	x	y	z
x	4.454	-0.094	0.000
y	-0.094	-7.261	0.000
z	0.000	0.000	2.807

Polar
3z²-r²	5.615
x²-y²	7.810
xy	-0.094
xz	0.000
yz	0.000

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

	x	y	z
x	7.808	0.318	0.000
y	0.318	8.104	0.000
z	0.000	0.000	9.015

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C₅H₁₁N (Piperidine)

using model chemistry: B3LYP/SDD

States and conformations

Conformer 1 (NH equatorial)

Conformer 2 (NH axial)

	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 C5H11N (Piperidine)

using model chemistry: B3LYP/SDD

States and conformations

Conformer 1 (NH equatorial)

Conformer 2 (NH axial)

All results from a given calculation for C₅H₁₁N (Piperidine)