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 B97D3/TZVP

	hartrees
Energy at 0K	-251.829238
Energy at 298.15K	-251.843490
HF Energy	-251.829238
Nuclear repulsion energy	258.530521

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3462	3413	0.71
2	A'	3026	2983	92.08
3	A'	3014	2971	6.66
4	A'	3010	2967	75.90
5	A'	2977	2934	19.96
6	A'	2959	2916	32.97
7	A'	2836	2795	182.12
8	A'	1478	1457	1.89
9	A'	1465	1444	6.59
10	A'	1458	1437	7.61
11	A'	1391	1371	3.11
12	A'	1353	1334	0.10
13	A'	1290	1271	0.58
14	A'	1266	1248	2.58
15	A'	1144	1127	4.33
16	A'	1048	1033	9.69
17	A'	1029	1015	1.87
18	A'	892	879	3.37
19	A'	853	841	9.22
20	A'	804	792	0.47
21	A'	743	733	87.94
22	A'	538	530	22.24
23	A'	430	424	7.77
24	A'	391	385	1.15
25	A'	242	239	1.52
26	A"	3021	2977	20.96
27	A"	3011	2968	97.16
28	A"	2977	2935	32.78
29	A"	2828	2787	39.51
30	A"	1466	1445	0.21
31	A"	1458	1437	0.43
32	A"	1447	1427	3.82
33	A"	1350	1330	0.55
34	A"	1336	1317	6.49
35	A"	1319	1300	21.07
36	A"	1273	1254	2.08
37	A"	1163	1146	3.58
38	A"	1149	1133	4.81
39	A"	1097	1081	23.12
40	A"	1044	1029	2.43
41	A"	965	951	0.67
42	A"	862	849	0.19
43	A"	806	795	0.82
44	A"	446	439	0.96
45	A"	241	238	0.31

Unscaled Zero Point Vibrational Energy (zpe) 34179.7 cm^-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 33687.5 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/TZVP

A	B	C
0.15056	0.14753	0.08443

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

Geometric Data calculated at B97D3/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.638	1.330	0.000
H2	0.574	2.426	0.000
H3	1.708	1.075	0.000
C4	-0.015	0.751	1.263
C5	-0.015	0.751	-1.263
C6	-0.015	-0.779	-1.215
C7	-0.015	-0.779	1.215
N8	-0.698	-1.235	0.000
H9	-0.766	-2.249	0.000
H10	0.512	1.094	2.162
H11	0.512	1.094	-2.162
H12	-1.054	1.100	1.334
H13	-1.054	1.100	-1.334
H14	1.036	-1.134	-1.264
H15	1.036	-1.134	1.264
H16	-0.542	-1.189	-2.085
H17	-0.542	-1.189	2.085

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0972	1.1005	1.5349	1.5349	2.5202	2.5202	2.8925	3.8449	2.1789	2.1789	2.1667	2.1667	2.7982	2.7982	3.4765	3.4765
H2	1.0972		1.7638	2.1783	2.1783	3.4774	3.4774	3.8756	4.8631	2.5403	2.5403	2.4872	2.4872	3.8058	3.8058	4.3195	4.3195
H3	1.1005	1.7638		2.1609	2.1609	2.8078	2.8078	3.3357	4.1440	2.4713	2.4713	3.0676	3.0676	2.6323	2.6323	3.8126	3.8126
C4	1.5349	2.1783	2.1609		2.5253	2.9121	1.5310	2.4510	3.3408	1.0976	3.4822	1.0981	2.8184	3.3233	2.1590	3.9052	2.1722
C5	1.5349	2.1783	2.1609	2.5253		1.5310	2.9121	2.4510	3.3408	3.4822	1.0976	2.8184	1.0981	2.1590	3.3233	2.1722	3.9052
C6	2.5202	3.4774	2.8078	2.9121	1.5310		2.4300	1.4664	2.0498	3.8976	2.1639	3.3329	2.1505	1.1111	2.7160	1.0966	3.3671
C7	2.5202	3.4774	2.8078	1.5310	2.9121	2.4300		1.4664	2.0498	2.1639	3.8976	2.1505	3.3329	2.7160	1.1111	3.3671	1.0966
N8	2.8925	3.8756	3.3357	2.4510	2.4510	1.4664	1.4664		1.0160	3.4006	3.4006	2.7134	2.7134	2.1481	2.1481	2.0916	2.0916
H9	3.8449	4.8631	4.1440	3.3408	3.3408	2.0498	2.0498	1.0160		4.1815	4.1815	3.6168	3.6168	2.4677	2.4677	2.3500	2.3500
H10	2.1789	2.5403	2.4713	1.0976	3.4822	3.8976	2.1639	3.4006	4.1815		4.3247	1.7715	3.8310	4.1204	2.4590	4.9359	2.5154
H11	2.1789	2.5403	2.4713	3.4822	1.0976	2.1639	3.8976	3.4006	4.1815	4.3247		3.8310	1.7715	2.4590	4.1204	2.5154	4.9359
H12	2.1667	2.4872	3.0676	1.0981	2.8184	3.3329	2.1505	2.7134	3.6168	1.7715	3.8310		2.6681	4.0139	3.0607	4.1467	2.4633
H13	2.1667	2.4872	3.0676	2.8184	1.0981	2.1505	3.3329	2.7134	3.6168	3.8310	1.7715	2.6681		3.0607	4.0139	2.4633	4.1467
H14	2.7982	3.8058	2.6323	3.3233	2.1590	1.1111	2.7160	2.1481	2.4677	4.1204	2.4590	4.0139	3.0607		2.5275	1.7799	3.7026
H15	2.7982	3.8058	2.6323	2.1590	3.3233	2.7160	1.1111	2.1481	2.4677	2.4590	4.1204	3.0607	4.0139	2.5275		3.7026	1.7799
H16	3.4765	4.3195	3.8126	3.9052	2.1722	1.0966	3.3671	2.0916	2.3500	4.9359	2.5154	4.1467	2.4633	1.7799	3.7026		4.1705
H17	3.4765	4.3195	3.8126	2.1722	3.9052	3.3671	1.0966	2.0916	2.3500	2.5154	4.9359	2.4633	4.1467	3.7026	1.7799	4.1705

picture of Piperidine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.573	C1	C4	H10	110.625
C1	C4	H12	109.634	C1	C5	C6	110.573
C1	C5	H11	110.625	C1	C5	H13	109.634
H2	C1	H3	106.750	H2	C1	C4	110.598
H2	C1	C5	110.598	H3	C1	C4	109.046
H3	C1	C5	109.046	C4	C1	C5	110.698
C4	C7	N8	109.691	C4	C7	H15	108.561
C4	C7	H17	110.428	C5	C6	N8	109.691
C5	C6	H14	108.561	C5	C6	H16	110.428
C6	C5	H11	109.720	C6	C5	H13	108.647
C6	N8	C7	111.899	C6	N8	H9	109.999
C7	C4	H10	109.720	C7	C4	H12	108.647
C7	N8	H9	109.999	N8	C6	H14	112.166
N8	C6	H16	108.524	N8	C7	H15	112.166
N8	C7	H17	108.524	H10	C4	H12	107.570
H11	C5	H13	107.570	H14	C6	H16	107.451
H15	C7	H17	107.451

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.190
2	H	0.114
3	H	0.085
4	C	-0.163
5	C	-0.163
6	C	-0.180
7	C	-0.180
8	N	-0.247
9	H	0.190
10	H	0.103
11	H	0.103
12	H	0.086
13	H	0.086
14	H	0.070
15	H	0.070
16	H	0.108
17	H	0.108

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

	x	y	z	Total
	0.693	-0.469	0.000	0.837
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.845	-0.072	0.000
y	-0.072	-36.846	0.000
z	0.000	0.000	-38.425

Traceless
	x	y	z
x	-4.209	-0.072	0.000
y	-0.072	3.289	0.000
z	0.000	0.000	0.920

Polar
3z²-r²	1.840
x²-y²	-4.998
xy	-0.072
xz	0.000
yz	0.000

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

	x	y	z
x	9.273	0.280	0.000
y	0.280	10.179	0.000
z	0.000	0.000	10.683

<r²> (average value of r²) Å²

<r²>	158.869
(<r²>)^1/2	12.604

Conformer 2 (NH axial)

Jump to S1C1

Energy calculated at B97D3/TZVP

	hartrees
Energy at 0K	-251.828719
Energy at 298.15K	-251.842899
HF Energy	-251.828719
Nuclear repulsion energy	258.025839

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3425	3376	2.55
2	A'	3019	2976	80.44
3	A'	3010	2967	56.97
4	A'	3002	2959	65.69
5	A'	2960	2918	72.49
6	A'	2957	2915	22.71
7	A'	2953	2911	13.03
8	A'	1474	1453	3.04
9	A'	1459	1438	8.67
10	A'	1456	1435	4.16
11	A'	1369	1349	4.31
12	A'	1352	1332	1.20
13	A'	1315	1296	0.05
14	A'	1259	1241	7.02
15	A'	1167	1150	2.44
16	A'	1028	1013	1.33
17	A'	992	978	5.52
18	A'	902	889	13.31
19	A'	841	829	23.03
20	A'	799	788	4.84
21	A'	738	727	107.58
22	A'	542	534	2.80
23	A'	432	426	0.97
24	A'	379	374	6.08
25	A'	231	228	5.39
26	A"	3017	2974	45.34
27	A"	3000	2957	89.79
28	A"	2957	2915	0.01
29	A"	2950	2908	55.26
30	A"	1469	1448	5.08
31	A"	1452	1432	4.35
32	A"	1444	1423	3.33
33	A"	1354	1334	1.92
34	A"	1339	1320	1.30
35	A"	1326	1307	1.16
36	A"	1280	1262	0.65
37	A"	1187	1170	9.96
38	A"	1109	1093	1.94
39	A"	1076	1061	22.57
40	A"	1045	1030	4.21
41	A"	935	922	3.91
42	A"	853	840	0.08
43	A"	792	780	0.23
44	A"	449	443	0.75
45	A"	225	222	0.09

Unscaled Zero Point Vibrational Energy (zpe) 34160.3 cm^-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 33668.4 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/TZVP

A	B	C
0.14934	0.14601	0.08409

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

Geometric Data calculated at B97D3/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.643	1.326	0.000
H2	0.582	2.421	0.000
H3	1.714	1.069	0.000
C4	-0.009	0.747	1.264
C5	-0.009	0.747	-1.264
C6	-0.009	-0.790	-1.217
C7	-0.009	-0.790	1.217
N8	-0.608	-1.353	0.000
H9	-1.607	-1.153	0.000
H10	0.513	1.099	2.165
H11	0.513	1.099	-2.165
H12	-1.048	1.103	1.336
H13	-1.048	1.103	-1.336
H14	1.029	-1.152	-1.269
H15	1.029	-1.152	1.269
H16	-0.534	-1.206	-2.085
H17	-0.534	-1.206	2.085

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0973	1.1006	1.5353	1.5353	2.5262	2.5262	2.9569	3.3476	2.1805	2.1805	2.1665	2.1665	2.8103	2.8103	3.4850	3.4850
H2	1.0973		1.7629	2.1791	2.1791	3.4844	3.4844	3.9579	4.1911	2.5375	2.5375	2.4857	2.4857	3.8180	3.8180	4.3305	4.3305
H3	1.1006	1.7629		2.1605	2.1605	2.8114	2.8114	3.3556	3.9955	2.4758	2.4758	3.0677	3.0677	2.6482	2.6482	3.8182	3.8182
C4	1.5353	2.1791	2.1605		2.5276	2.9185	1.5377	2.5237	2.7859	1.0988	3.4858	1.1006	2.8219	3.3316	2.1642	3.9126	2.1834
C5	1.5353	2.1791	2.1605	2.5276		1.5377	2.9185	2.5237	2.7859	3.4858	1.0988	2.8219	1.1006	2.1642	3.3316	2.1834	3.9126
C6	2.5262	3.4844	2.8114	2.9185	1.5377		2.4343	1.4692	2.0415	3.9086	2.1766	3.3435	2.1624	1.1004	2.7185	1.0968	3.3697
C7	2.5262	3.4844	2.8114	1.5377	2.9185	2.4343		1.4692	2.0415	2.1766	3.9086	2.1624	3.3435	2.7185	1.1004	3.3697	1.0968
N8	2.9569	3.9579	3.3556	2.5237	2.5237	1.4692	1.4692		1.0189	3.4579	3.4579	2.8304	2.8304	2.0812	2.0812	2.0917	2.0917
H9	3.3476	4.1911	3.9955	2.7859	2.7859	2.0415	2.0415	1.0189		3.7749	3.7749	2.6804	2.6804	2.9257	2.9257	2.3456	2.3456
H10	2.1805	2.5375	2.4758	1.0988	3.4858	3.9086	2.1766	3.4579	3.7749		4.3295	1.7670	3.8324	4.1383	2.4771	4.9470	2.5332
H11	2.1805	2.5375	2.4758	3.4858	1.0988	2.1766	3.9086	3.4579	3.7749	4.3295		3.8324	1.7670	2.4771	4.1383	2.5332	4.9470
H12	2.1665	2.4857	3.0677	1.1006	2.8219	3.3435	2.1624	2.8304	2.6804	1.7670	3.8324		2.6713	4.0228	3.0663	4.1592	2.4816
H13	2.1665	2.4857	3.0677	2.8219	1.1006	2.1624	3.3435	2.8304	2.6804	3.8324	1.7670	2.6713		3.0663	4.0228	2.4816	4.1592
H14	2.8103	3.8180	2.6482	3.3316	2.1642	1.1004	2.7185	2.0812	2.9257	4.1383	2.4771	4.0228	3.0663		2.5383	1.7642	3.7011
H15	2.8103	3.8180	2.6482	2.1642	3.3316	2.7185	1.1004	2.0812	2.9257	2.4771	4.1383	3.0663	4.0228	2.5383		3.7011	1.7642
H16	3.4850	4.3305	3.8182	3.9126	2.1834	1.0968	3.3697	2.0917	2.3456	4.9470	2.5332	4.1592	2.4816	1.7642	3.7011		4.1704
H17	3.4850	4.3305	3.8182	2.1834	3.9126	3.3697	1.0968	2.0917	2.3456	2.5332	4.9470	2.4816	4.1592	3.7011	1.7642	4.1704

picture of Piperidine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.583	C1	C4	H10	110.653
C1	C4	H12	109.451	C1	C5	C6	110.583
C1	C5	H11	110.653	C1	C5	H13	109.451
H2	C1	H3	106.660	H2	C1	C4	110.640
H2	C1	C5	110.640	H3	C1	C4	108.987
H3	C1	C5	108.987	C4	C1	C5	110.810
C4	C7	N8	114.119	C4	C7	H15	109.119
C4	C7	H17	110.832	C5	C6	N8	114.119
C5	C6	H14	109.119	C5	C6	H16	110.832
C6	C5	H11	110.179	C6	C5	H13	108.969
C6	N8	C7	111.886	C6	N8	H9	108.926
C7	C4	H10	110.179	C7	C4	H12	108.969
C7	N8	H9	108.926	N8	C6	H14	107.312
N8	C6	H16	108.334	N8	C7	H15	107.312
N8	C7	H17	108.334	H10	C4	H12	106.919
H11	C5	H13	106.919	H14	C6	H16	106.819
H15	C7	H17	106.819

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.181
2	H	0.112
3	H	0.092
4	C	-0.184
5	C	-0.184
6	C	-0.220
7	C	-0.220
8	N	-0.198
9	H	0.176
10	H	0.100
11	H	0.100
12	H	0.085
13	H	0.085
14	H	0.099
15	H	0.099
16	H	0.121
17	H	0.121

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

	x	y	z	Total
	-0.249	1.181	0.000	1.207
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.373	-0.319	0.000
y	-0.319	-44.114	0.000
z	0.000	0.000	-38.381

Traceless
	x	y	z
x	3.874	-0.319	0.000
y	-0.319	-6.237	0.000
z	0.000	0.000	2.362

Polar
3z²-r²	4.725
x²-y²	6.741
xy	-0.319
xz	0.000
yz	0.000

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

	x	y	z
x	9.264	0.317	0.000
y	0.317	9.932	0.000
z	0.000	0.000	10.698

<r²> (average value of r²) Å²

<r²>	159.399
(<r²>)^1/2	12.625

All results from a given calculation for C₅H₁₁N (Piperidine)

using model chemistry: B97D3/TZVP

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: B97D3/TZVP

States and conformations

Conformer 1 (NH equatorial)

Conformer 2 (NH axial)

All results from a given calculation for C₅H₁₁N (Piperidine)