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 MP2/6-31G

	hartrees
Energy at 0K	-250.640572
Energy at 298.15K	-250.654975
Nuclear repulsion energy	256.235171

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 MP2/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3527	3375	0.90
2	A'	3116	2981	87.25
3	A'	3101	2967	11.69
4	A'	3093	2959	48.43
5	A'	3054	2922	14.50
6	A'	3034	2903	27.91
7	A'	2935	2809	141.36
8	A'	1578	1510	3.68
9	A'	1563	1495	3.53
10	A'	1561	1493	6.04
11	A'	1465	1402	3.92
12	A'	1427	1365	0.16
13	A'	1339	1281	0.04
14	A'	1325	1268	2.90
15	A'	1214	1161	3.72
16	A'	1088	1041	8.10
17	A'	1077	1030	2.28
18	A'	921	882	7.36
19	A'	888	850	1.78
20	A'	830	795	0.68
21	A'	728	696	106.02
22	A'	551	527	36.57
23	A'	436	417	14.14
24	A'	393	376	2.79
25	A'	244	233	1.94
26	A"	3110	2975	3.69
27	A"	3099	2965	74.54
28	A"	3054	2922	41.63
29	A"	2933	2806	24.66
30	A"	1567	1500	0.50
31	A"	1550	1483	1.49
32	A"	1531	1465	1.71
33	A"	1423	1362	2.35
34	A"	1416	1355	0.20
35	A"	1393	1332	26.78
36	A"	1328	1271	1.48
37	A"	1221	1169	2.05
38	A"	1205	1153	9.90
39	A"	1143	1093	15.53
40	A"	1100	1053	3.41
41	A"	1015	972	0.89
42	A"	894	855	0.13
43	A"	845	809	0.52
44	A"	458	438	1.08
45	A"	254	243	0.55

Unscaled Zero Point Vibrational Energy (zpe) 35513.8 cm^-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 33979.6 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 MP2/6-31G

A	B	C
0.14671	0.14576	0.08279

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

Geometric Data calculated at MP2/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.651	1.335	0.000
H2	0.592	2.434	0.000
H3	1.723	1.069	0.000
C4	-0.014	0.758	1.277
C5	-0.014	0.758	-1.277
C6	-0.014	-0.786	-1.239
C7	-0.014	-0.786	1.239
N8	-0.696	-1.239	0.000
H9	-0.876	-2.243	0.000
H10	0.512	1.111	2.178
H11	0.512	1.111	-2.178
H12	-1.058	1.102	1.337
H13	-1.058	1.102	-1.337
H14	1.037	-1.147	-1.299
H15	1.037	-1.147	1.299
H16	-0.558	-1.194	-2.102
H17	-0.558	-1.194	2.102

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.1009	1.1044	1.5507	1.5507	2.5440	2.5440	2.9046	3.8900	2.1941	2.1941	2.1815	2.1815	2.8280	2.8280	3.5032	3.5032
H2	1.1009		1.7726	2.1924	2.1924	3.5024	3.5024	3.8921	4.9020	2.5498	2.5498	2.5061	2.5061	3.8356	3.8356	4.3475	4.3475
H3	1.1044	1.7726		2.1777	2.1777	2.8267	2.8267	3.3432	4.2100	2.4927	2.4927	3.0851	3.0851	2.6592	2.6592	3.8394	3.8394
C4	1.5507	2.1924	2.1777		2.5536	2.9513	1.5438	2.4662	3.3733	1.1016	3.5126	1.1007	2.8352	3.3718	2.1756	3.9396	2.1876
C5	1.5507	2.1924	2.1777	2.5536		1.5438	2.9513	2.4662	3.3733	3.5126	1.1016	2.8352	1.1007	2.1756	3.3718	2.1876	3.9396
C6	2.5440	3.5024	2.8267	2.9513	1.5438		2.4776	1.4851	2.0982	3.9434	2.1809	3.3595	2.1593	1.1126	2.7707	1.0990	3.4093
C7	2.5440	3.5024	2.8267	1.5438	2.9513	2.4776		1.4851	2.0982	2.1809	3.9434	2.1593	3.3595	2.7707	1.1126	3.4093	1.0990
N8	2.9046	3.8921	3.3432	2.4662	2.4662	1.4851	1.4851		1.0203	3.4243	3.4243	2.7199	2.7199	2.1678	2.1678	2.1069	2.1069
H9	3.8900	4.9020	4.2100	3.3733	3.3733	2.0982	2.0982	1.0203		4.2334	4.2334	3.6071	3.6071	2.5588	2.5588	2.3707	2.3707
H10	2.1941	2.5498	2.4927	1.1016	3.5126	3.9434	2.1809	3.4243	4.2334		4.3566	1.7806	3.8494	4.1797	2.4797	4.9776	2.5422
H11	2.1941	2.5498	2.4927	3.5126	1.1016	2.1809	3.9434	3.4243	4.2334	4.3566		3.8494	1.7806	2.4797	4.1797	2.5422	4.9776
H12	2.1815	2.5061	3.0851	1.1007	2.8352	3.3595	2.1593	2.7199	3.6071	1.7806	3.8494		2.6735	4.0490	3.0736	4.1647	2.4710
H13	2.1815	2.5061	3.0851	2.8352	1.1007	2.1593	3.3595	2.7199	3.6071	3.8494	1.7806	2.6735		3.0736	4.0490	2.4710	4.1647
H14	2.8280	3.8356	2.6592	3.3718	2.1756	1.1126	2.7707	2.1678	2.5588	4.1797	2.4797	4.0490	3.0736		2.5987	1.7860	3.7569
H15	2.8280	3.8356	2.6592	2.1756	3.3718	2.7707	1.1126	2.1678	2.5588	2.4797	4.1797	3.0736	4.0490	2.5987		3.7569	1.7860
H16	3.5032	4.3475	3.8394	3.9396	2.1876	1.0990	3.4093	2.1069	2.3707	4.9776	2.5422	4.1647	2.4710	1.7860	3.7569		4.2038
H17	3.5032	4.3475	3.8394	2.1876	3.9396	3.4093	1.0990	2.1069	2.3707	2.5422	4.9776	2.4710	4.1647	3.7569	1.7860	4.2038

picture of Piperidine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.589	C1	C4	H10	110.491
C1	C4	H12	109.557	C1	C5	C6	110.589
C1	C5	H11	110.491	C1	C5	H13	109.557
H2	C1	H3	106.991	H2	C1	C4	110.396
H2	C1	C5	110.396	H3	C1	C4	109.055
H3	C1	C5	109.055	C4	C1	C5	110.849
C4	C7	N8	109.002	C4	C7	H15	108.881
C4	C7	H17	110.607	C5	C6	N8	109.002
C5	C6	H14	108.881	C5	C6	H16	110.607
C6	C5	H11	109.928	C6	C5	H13	108.307
C6	N8	C7	113.052	C6	N8	H9	112.418
C7	C4	H10	109.928	C7	C4	H12	108.307
C7	N8	H9	112.418	N8	C6	H14	112.331
N8	C6	H16	108.310	N8	C7	H15	112.331
N8	C7	H17	108.310	H10	C4	H12	107.899
H11	C5	H13	107.899	H14	C6	H16	107.710
H15	C7	H17	107.710

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (NH axial)

Jump to S1C1

Energy calculated at MP2/6-31G

	hartrees
Energy at 0K	-250.639735
Energy at 298.15K	-250.654098
Nuclear repulsion energy	255.551113

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 MP2/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3503	3351	1.29
2	A'	3116	2981	67.56
3	A'	3097	2963	58.66
4	A'	3088	2954	38.16
5	A'	3049	2917	43.02
6	A'	3035	2904	31.29
7	A'	3035	2903	18.79
8	A'	1570	1502	4.17
9	A'	1563	1495	8.08
10	A'	1554	1487	2.45
11	A'	1437	1375	1.59
12	A'	1419	1358	0.41
13	A'	1366	1307	0.38
14	A'	1313	1257	6.76
15	A'	1238	1184	3.43
16	A'	1077	1030	1.73
17	A'	1037	993	4.89
18	A'	932	892	21.41
19	A'	873	835	8.51
20	A'	827	791	8.10
21	A'	713	682	158.82
22	A'	565	541	4.01
23	A'	444	425	2.15
24	A'	389	372	8.31
25	A'	242	231	6.16
26	A"	3113	2978	26.12
27	A"	3088	2954	62.08
28	A"	3047	2915	18.34
29	A"	3034	2903	31.49
30	A"	1558	1491	0.15
31	A"	1550	1483	5.53
32	A"	1527	1461	5.05
33	A"	1426	1364	1.68
34	A"	1410	1349	0.41
35	A"	1405	1344	1.81
36	A"	1335	1277	0.70
37	A"	1240	1187	11.00
38	A"	1158	1108	1.12
39	A"	1125	1076	13.89
40	A"	1099	1052	8.34
41	A"	984	941	5.51
42	A"	884	845	0.00
43	A"	830	794	0.26
44	A"	459	439	1.22
45	A"	242	232	0.04

Unscaled Zero Point Vibrational Energy (zpe) 35495.3 cm^-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 33961.9 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 MP2/6-31G

A	B	C
0.14565	0.14373	0.08231

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

Geometric Data calculated at MP2/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.652	1.335	0.000
H2	0.590	2.434	0.000
H3	1.725	1.073	0.000
C4	-0.008	0.756	1.279
C5	-0.008	0.756	-1.279
C6	-0.008	-0.796	-1.239
C7	-0.008	-0.796	1.239
N8	-0.615	-1.356	0.000
H9	-1.631	-1.245	0.000
H10	0.516	1.113	2.181
H11	0.516	1.113	-2.181
H12	-1.051	1.113	1.345
H13	-1.051	1.113	-1.345
H14	1.030	-1.161	-1.286
H15	1.030	-1.161	1.286
H16	-0.544	-1.214	-2.103
H17	-0.544	-1.214	2.103

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.1010	1.1043	1.5519	1.5519	2.5515	2.5515	2.9742	3.4452	2.1962	2.1962	2.1817	2.1817	2.8332	2.8332	3.5142	3.5142
H2	1.1010		1.7722	2.1936	2.1936	3.5105	3.5105	3.9771	4.2977	2.5506	2.5506	2.4998	2.4998	3.8436	3.8436	4.3609	4.3609
H3	1.1043	1.7722		2.1776	2.1776	2.8338	2.8338	3.3724	4.0787	2.4940	2.4940	3.0850	3.0850	2.6697	2.6697	3.8471	3.8471
C4	1.5519	2.1936	2.1776		2.5590	2.9581	1.5518	2.5426	2.8765	1.1021	3.5179	1.1040	2.8469	3.3670	2.1803	3.9506	2.2012
C5	1.5519	2.1936	2.1776	2.5590		1.5518	2.9581	2.5426	2.8765	3.5179	1.1021	2.8469	1.1040	2.1803	3.3670	2.2012	3.9506
C6	2.5515	3.5105	2.8338	2.9581	1.5518		2.4785	1.4892	2.0908	3.9515	2.1919	3.3778	2.1772	1.1022	2.7552	1.0991	3.4106
C7	2.5515	3.5105	2.8338	1.5518	2.9581	2.4785		1.4892	2.0908	2.1919	3.9515	2.1772	3.3778	2.7552	1.1022	3.4106	1.0991
N8	2.9742	3.9771	3.3724	2.5426	2.5426	1.4892	1.4892		1.0226	3.4830	3.4830	2.8455	2.8455	2.0973	2.0973	2.1088	2.1088
H9	3.4452	4.2977	4.0787	2.8765	2.8765	2.0908	2.0908	1.0226		3.8635	3.8635	2.7762	2.7762	2.9573	2.9573	2.3674	2.3674
H10	2.1962	2.5506	2.4940	1.1021	3.5179	3.9515	2.1919	3.4830	3.8635		4.3615	1.7753	3.8585	4.1783	2.4976	4.9889	2.5585
H11	2.1962	2.5506	2.4940	3.5179	1.1021	2.1919	3.9515	3.4830	3.8635	4.3615		3.8585	1.7753	2.4976	4.1783	2.5585	4.9889
H12	2.1817	2.4998	3.0850	1.1040	2.8469	3.3778	2.1772	2.8455	2.7762	1.7753	3.8585		2.6909	4.0533	3.0833	4.1907	2.4991
H13	2.1817	2.4998	3.0850	2.8469	1.1040	2.1772	3.3778	2.8455	2.7762	3.8585	1.7753	2.6909		3.0833	4.0533	2.4991	4.1907
H14	2.8332	3.8436	2.6697	3.3670	2.1803	1.1022	2.7552	2.0973	2.9573	4.1783	2.4976	4.0533	3.0833		2.5726	1.7745	3.7374
H15	2.8332	3.8436	2.6697	2.1803	3.3670	2.7552	1.1022	2.0973	2.9573	2.4976	4.1783	3.0833	4.0533	2.5726		3.7374	1.7745
H16	3.5142	4.3609	3.8471	3.9506	2.2012	1.0991	3.4106	2.1088	2.3674	4.9889	2.5585	4.1907	2.4991	1.7745	3.7374		4.2057
H17	3.5142	4.3609	3.8471	2.2012	3.9506	3.4106	1.0991	2.1088	2.3674	2.5585	4.9889	2.4991	4.1907	3.7374	1.7745	4.2057

picture of Piperidine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.582	C1	C4	H10	110.540
C1	C4	H12	109.300	C1	C5	C6	110.582
C1	C5	H11	110.540	C1	C5	H13	109.300
H2	C1	H3	106.948	H2	C1	C4	110.397
H2	C1	C5	110.397	H3	C1	C4	108.963
H3	C1	C5	108.963	C4	C1	C5	111.062
C4	C7	N8	113.447	C4	C7	H15	109.301
C4	C7	H17	111.119	C5	C6	N8	113.447
C5	C6	H14	109.301	C5	C6	H16	111.119
C6	C5	H11	110.209	C6	C5	H13	108.962
C6	N8	C7	112.646	C6	N8	H9	111.336
C7	C4	H10	110.209	C7	C4	H12	108.962
C7	N8	H9	111.336	N8	C6	H14	107.116
N8	C6	H16	108.178	N8	C7	H15	107.116
N8	C7	H17	108.178	H10	C4	H12	107.167
H11	C5	H13	107.167	H14	C6	H16	107.434
H15	C7	H17	107.434

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₁N (Piperidine)

using model chemistry: MP2/6-31G

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: MP2/6-31G

States and conformations

Conformer 1 (NH equatorial)

Conformer 2 (NH axial)

All results from a given calculation for C₅H₁₁N (Piperidine)