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 PBEPBE/cc-pVTZ

	hartrees
Energy at 0K	-251.644804
Energy at 298.15K	-251.658980
Nuclear repulsion energy	258.521267

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 PBEPBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3440	3417	0.16
2	A'	3006	2985	67.16
3	A'	2994	2974	22.21
4	A'	2990	2970	46.97
5	A'	2958	2938	20.28
6	A'	2941	2920	25.06
7	A'	2813	2793	161.85
8	A'	1448	1438	2.38
9	A'	1436	1426	7.78
10	A'	1429	1419	9.31
11	A'	1368	1358	1.39
12	A'	1329	1320	0.37
13	A'	1271	1262	0.73
14	A'	1246	1237	2.70
15	A'	1126	1118	4.35
16	A'	1037	1030	4.48
17	A'	1023	1016	6.35
18	A'	891	885	1.83
19	A'	841	835	11.14
20	A'	809	803	0.44
21	A'	735	730	80.38
22	A'	524	520	19.43
23	A'	421	418	6.49
24	A'	381	378	1.32
25	A'	238	236	0.96
26	A"	3002	2981	24.41
27	A"	2990	2969	74.08
28	A"	2959	2939	22.24
29	A"	2807	2788	35.82
30	A"	1438	1429	0.66
31	A"	1434	1424	1.19
32	A"	1418	1409	4.43
33	A"	1326	1317	0.31
34	A"	1313	1303	5.29
35	A"	1296	1287	20.94
36	A"	1253	1244	2.65
37	A"	1150	1142	8.44
38	A"	1128	1120	4.58
39	A"	1102	1094	13.56
40	A"	1041	1034	2.95
41	A"	947	941	0.66
42	A"	865	859	0.52
43	A"	792	786	0.52
44	A"	438	435	0.75
45	A"	237	236	0.35

Unscaled Zero Point Vibrational Energy (zpe) 33813.3 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 33580.0 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 PBEPBE/cc-pVTZ

A	B	C
0.15059	0.14769	0.08451

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

Geometric Data calculated at PBEPBE/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.633	1.331	0.000
H2	0.566	2.430	0.000
H3	1.709	1.082	0.000
C4	-0.014	0.750	1.263
C5	-0.014	0.750	-1.263
C6	-0.014	-0.779	-1.213
C7	-0.014	-0.779	1.213
N8	-0.698	-1.231	0.000
H9	-0.774	-2.248	0.000
H10	0.516	1.093	2.164
H11	0.516	1.093	-2.164
H12	-1.056	1.099	1.340
H13	-1.056	1.099	-1.340
H14	1.041	-1.136	-1.262
H15	1.041	-1.136	1.262
H16	-0.539	-1.193	-2.086
H17	-0.539	-1.193	2.086

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.1005	1.1042	1.5339	1.5339	2.5187	2.5187	2.8877	3.8463	2.1806	2.1806	2.1694	2.1694	2.8008	2.8008	3.4785	3.4785
H2	1.1005		1.7671	2.1804	2.1804	3.4792	3.4792	3.8730	4.8661	2.5442	2.5442	2.4901	2.4901	3.8118	3.8118	4.3242	4.3242
H3	1.1042	1.7671		2.1624	2.1624	2.8116	2.8116	3.3387	4.1542	2.4714	2.4714	3.0734	3.0734	2.6377	2.6377	3.8191	3.8191
C4	1.5339	2.1804	2.1624		2.5264	2.9100	1.5300	2.4470	3.3410	1.1008	3.4854	1.1019	2.8260	3.3238	2.1607	3.9077	2.1745
C5	1.5339	2.1804	2.1624	2.5264		1.5300	2.9100	2.4470	3.3410	3.4854	1.1008	2.8260	1.1019	2.1607	3.3238	2.1745	3.9077
C6	2.5187	3.4792	2.8116	2.9100	1.5300		2.4251	1.4637	2.0507	3.8978	2.1667	3.3362	2.1517	1.1151	2.7142	1.1002	3.3660
C7	2.5187	3.4792	2.8116	1.5300	2.9100	2.4251		1.4637	2.0507	2.1667	3.8978	2.1517	3.3362	2.7142	1.1151	3.3660	1.1002
N8	2.8877	3.8730	3.3387	2.4470	2.4470	1.4637	1.4637		1.0200	3.4006	3.4006	2.7115	2.7115	2.1516	2.1516	2.0928	2.0928
H9	3.8463	4.8661	4.1542	3.3410	3.3410	2.0507	2.0507	1.0200		4.1853	4.1853	3.6164	3.6164	2.4754	2.4754	2.3498	2.3498
H10	2.1806	2.5442	2.4714	1.1008	3.4854	3.8978	2.1667	3.4006	4.1853		4.3289	1.7758	3.8415	4.1215	2.4611	4.9409	2.5196
H11	2.1806	2.5442	2.4714	3.4854	1.1008	2.1667	3.8978	3.4006	4.1853	4.3289		3.8415	1.7758	2.4611	4.1215	2.5196	4.9409
H12	2.1694	2.4901	3.0734	1.1019	2.8260	3.3362	2.1517	2.7115	3.6164	1.7758	3.8415		2.6805	4.0208	3.0657	4.1546	2.4649
H13	2.1694	2.4901	3.0734	2.8260	1.1019	2.1517	3.3362	2.7115	3.6164	3.8415	1.7758	2.6805		3.0657	4.0208	2.4649	4.1546
H14	2.8008	3.8118	2.6377	3.3238	2.1607	1.1151	2.7142	2.1516	2.4754	4.1215	2.4611	4.0208	3.0657		2.5248	1.7836	3.7036
H15	2.8008	3.8118	2.6377	2.1607	3.3238	2.7142	1.1151	2.1516	2.4754	2.4611	4.1215	3.0657	4.0208	2.5248		3.7036	1.7836
H16	3.4785	4.3242	3.8191	3.9077	2.1745	1.1002	3.3660	2.0928	2.3498	4.9409	2.5196	4.1546	2.4649	1.7836	3.7036		4.1728
H17	3.4785	4.3242	3.8191	2.1745	3.9077	3.3660	1.1002	2.0928	2.3498	2.5196	4.9409	2.4649	4.1546	3.7036	1.7836	4.1728

picture of Piperidine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.581	C1	C4	H10	110.640
C1	C4	H12	109.695	C1	C5	C6	110.581
C1	C5	H11	110.640	C1	C5	H13	109.695
H2	C1	H3	106.546	H2	C1	C4	110.636
H2	C1	C5	110.636	H3	C1	C4	109.014
H3	C1	C5	109.014	C4	C1	C5	110.873
C4	C7	N8	109.626	C4	C7	H15	108.525
C4	C7	H17	110.457	C5	C6	N8	109.626
C5	C6	H14	108.525	C5	C6	H16	110.457
C6	C5	H11	109.814	C6	C5	H13	108.583
C6	N8	C7	111.871	C6	N8	H9	110.027
C7	C4	H10	109.814	C7	C4	H12	108.583
C7	N8	H9	110.027	N8	C6	H14	112.390
N8	C6	H16	108.588	N8	C7	H15	112.390
N8	C7	H17	108.588	H10	C4	H12	107.452
H11	C5	H13	107.452	H14	C6	H16	107.235
H15	C7	H17	107.235

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.148
2	H	0.079
3	H	0.070
4	C	-0.139
5	C	-0.139
6	C	-0.078
7	C	-0.078
8	N	-0.186
9	H	0.099
10	H	0.075
11	H	0.075
12	H	0.069
13	H	0.069
14	H	0.043
15	H	0.043
16	H	0.073
17	H	0.073

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

	x	y	z	Total
	0.562	-0.477	0.000	0.737
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.642	0.086	0.000
y	0.086	-37.050	0.000
z	0.000	0.000	-38.599

Traceless
	x	y	z
x	-3.817	0.086	0.000
y	0.086	3.071	0.000
z	0.000	0.000	0.746

Polar
3z²-r²	1.493
x²-y²	-4.592
xy	0.086
xz	0.000
yz	0.000

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

	x	y	z
x	9.345	0.302	0.000
y	0.302	10.436	0.000
z	0.000	0.000	10.915

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (NH axial)

Jump to S1C1

Energy calculated at PBEPBE/cc-pVTZ

	hartrees
Energy at 0K	-251.643801
Energy at 298.15K	-251.657887
Nuclear repulsion energy	257.939275

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 PBEPBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3400	3377	1.79
2	A'	2997	2976	65.12
3	A'	2992	2971	40.08
4	A'	2985	2964	52.35
5	A'	2943	2922	44.99
6	A'	2936	2916	34.56
7	A'	2931	2911	19.27
8	A'	1445	1435	3.64
9	A'	1429	1419	8.74
10	A'	1426	1416	5.17
11	A'	1344	1335	1.92
12	A'	1326	1316	1.81
13	A'	1292	1283	0.07
14	A'	1238	1229	6.58
15	A'	1148	1140	2.63
16	A'	1019	1012	1.06
17	A'	987	980	6.35
18	A'	896	890	5.90
19	A'	833	828	31.93
20	A'	800	795	0.37
21	A'	725	720	101.33
22	A'	524	521	2.64
23	A'	422	419	1.09
24	A'	364	362	5.56
25	A'	225	223	5.11
26	A"	2995	2974	37.41
27	A"	2983	2963	76.38
28	A"	2939	2918	6.70
29	A"	2927	2907	37.43
30	A"	1442	1432	5.73
31	A"	1423	1414	5.12
32	A"	1415	1405	3.00
33	A"	1329	1319	1.28
34	A"	1314	1305	1.11
35	A"	1301	1292	1.44
36	A"	1258	1249	0.71
37	A"	1174	1166	13.37
38	A"	1088	1080	18.04
39	A"	1085	1077	0.15
40	A"	1040	1032	4.17
41	A"	916	910	3.75
42	A"	855	849	0.36
43	A"	776	771	0.15
44	A"	441	438	0.77
45	A"	221	219	0.06

Unscaled Zero Point Vibrational Energy (zpe) 33773.2 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 33540.2 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 PBEPBE/cc-pVTZ

A	B	C
0.14944	0.14591	0.08407

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

Geometric Data calculated at PBEPBE/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.640	1.327	0.000
H2	0.578	2.426	0.000
H3	1.715	1.075	0.000
C4	-0.009	0.747	1.263
C5	-0.009	0.747	-1.263
C6	-0.009	-0.789	-1.216
C7	-0.009	-0.789	1.216
N8	-0.603	-1.356	0.000
H9	-1.608	-1.164	0.000
H10	0.515	1.099	2.167
H11	0.515	1.099	-2.167
H12	-1.051	1.105	1.341
H13	-1.051	1.105	-1.341
H14	1.033	-1.151	-1.273
H15	1.033	-1.151	1.273
H16	-0.536	-1.207	-2.086
H17	-0.536	-1.207	2.086

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.1005	1.1043	1.5341	1.5341	2.5249	2.5249	2.9574	3.3548	2.1822	2.1822	2.1692	2.1692	2.8137	2.8137	3.4868	3.4868
H2	1.1005		1.7655	2.1815	2.1815	3.4865	3.4865	3.9625	4.2027	2.5414	2.5414	2.4894	2.4894	3.8240	3.8240	4.3351	4.3351
H3	1.1043	1.7655		2.1622	2.1622	2.8147	2.8147	3.3591	4.0063	2.4770	2.4770	3.0737	3.0737	2.6535	2.6535	3.8243	3.8243
C4	1.5341	2.1815	2.1622		2.5266	2.9160	1.5364	2.5246	2.7932	1.1020	3.4875	1.1041	2.8275	3.3348	2.1656	3.9137	2.1850
C5	1.5341	2.1815	2.1622	2.5266		1.5364	2.9160	2.5246	2.7932	3.4875	1.1020	2.8275	1.1041	2.1656	3.3348	2.1850	3.9137
C6	2.5249	3.4865	2.8147	2.9160	1.5364		2.4312	1.4672	2.0430	3.9087	2.1777	3.3475	2.1646	1.1048	2.7219	1.1003	3.3698
C7	2.5249	3.4865	2.8147	1.5364	2.9160	2.4312		1.4672	2.0430	2.1777	3.9087	2.1646	3.3475	2.7219	1.1048	3.3698	1.1003
N8	2.9574	3.9625	3.3591	2.5246	2.5246	1.4672	1.4672		1.0232	3.4603	3.4603	2.8385	2.8385	2.0826	2.0826	2.0929	2.0929
H9	3.3548	4.2027	4.0063	2.7932	2.7932	2.0430	2.0430	1.0232		3.7841	3.7841	2.6933	2.6933	2.9312	2.9312	2.3462	2.3462
H10	2.1822	2.5414	2.4770	1.1020	3.4875	3.9087	2.1777	3.4603	3.7841		4.3333	1.7698	3.8411	4.1427	2.4764	4.9509	2.5355
H11	2.1822	2.5414	2.4770	3.4875	1.1020	2.1777	3.9087	3.4603	3.7841	4.3333		3.8411	1.7698	2.4764	4.1427	2.5355	4.9509
H12	2.1692	2.4894	3.0737	1.1041	2.8275	3.3475	2.1646	2.8385	2.6933	1.7698	3.8411		2.6819	4.0327	3.0718	4.1663	2.4833
H13	2.1692	2.4894	3.0737	2.8275	1.1041	2.1646	3.3475	2.8385	2.6933	3.8411	1.7698	2.6819		3.0718	4.0327	2.4833	4.1663
H14	2.8137	3.8240	2.6535	3.3348	2.1656	1.1048	2.7219	2.0826	2.9312	4.1427	2.4764	4.0327	3.0718		2.5453	1.7678	3.7076
H15	2.8137	3.8240	2.6535	2.1656	3.3348	2.7219	1.1048	2.0826	2.9312	2.4764	4.1427	3.0718	4.0327	2.5453		3.7076	1.7678
H16	3.4868	4.3351	3.8243	3.9137	2.1850	1.1003	3.3698	2.0929	2.3462	4.9509	2.5355	4.1663	2.4833	1.7678	3.7076		4.1729
H17	3.4868	4.3351	3.8243	2.1850	3.9137	3.3698	1.1003	2.0929	2.3462	2.5355	4.9509	2.4833	4.1663	3.7076	1.7678	4.1729

picture of Piperidine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.633	C1	C4	H10	110.684
C1	C4	H12	109.541	C1	C5	C6	110.633
C1	C5	H11	110.684	C1	C5	H13	109.541
H2	C1	H3	106.410	H2	C1	C4	110.724
H2	C1	C5	110.724	H3	C1	C4	108.991
H3	C1	C5	108.991	C4	C1	C5	110.871
C4	C7	N8	114.369	C4	C7	H15	109.063
C4	C7	H17	110.840	C5	C6	N8	114.369
C5	C6	H14	109.063	C5	C6	H16	110.840
C6	C5	H11	110.169	C6	C5	H13	109.027
C6	N8	C7	111.891	C6	N8	H9	108.931
C7	C4	H10	110.169	C7	C4	H12	109.027
C7	N8	H9	108.931	N8	C6	H14	107.297
N8	C6	H16	108.352	N8	C7	H15	107.297
N8	C7	H17	108.352	H10	C4	H12	106.692
H11	C5	H13	106.692	H14	C6	H16	106.581
H15	C7	H17	106.581

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.146
2	H	0.082
3	H	0.076
4	C	-0.155
5	C	-0.155
6	C	-0.092
7	C	-0.092
8	N	-0.179
9	H	0.086
10	H	0.073
11	H	0.073
12	H	0.066
13	H	0.066
14	H	0.069
15	H	0.069
16	H	0.080
17	H	0.080

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

	x	y	z	Total
	-0.283	1.010	0.000	1.049
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.535	-0.168	0.000
y	-0.168	-43.649	0.000
z	0.000	0.000	-38.598

Traceless
	x	y	z
x	3.588	-0.168	0.000
y	-0.168	-5.582	0.000
z	0.000	0.000	1.994

Polar
3z²-r²	3.988
x²-y²	6.114
xy	-0.168
xz	0.000
yz	0.000

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

	x	y	z
x	9.393	0.337	0.000
y	0.337	10.113	0.000
z	0.000	0.000	10.939

<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: PBEPBE/cc-pVTZ

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: PBEPBE/cc-pVTZ

States and conformations

Conformer 1 (NH equatorial)

Conformer 2 (NH axial)

All results from a given calculation for C₅H₁₁N (Piperidine)