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/CEP-31G

	hartrees
Energy at 0K	-43.901135
Energy at 298.15K	-43.915349
Nuclear repulsion energy	141.960287

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/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3515	3396	3.16
2	A'	3120	3015	154.14
3	A'	3096	2991	16.86
4	A'	3092	2988	69.39
5	A'	3041	2938	37.48
6	A'	3021	2919	44.45
7	A'	2944	2844	187.05
8	A'	1529	1477	5.34
9	A'	1514	1463	3.61
10	A'	1509	1458	8.54
11	A'	1433	1385	3.35
12	A'	1401	1354	0.23
13	A'	1311	1267	0.17
14	A'	1293	1249	1.77
15	A'	1189	1149	3.79
16	A'	1068	1032	10.05
17	A'	1053	1018	7.35
18	A'	898	868	8.47
19	A'	867	838	2.31
20	A'	811	784	2.77
21	A'	727	703	100.81
22	A'	531	513	31.32
23	A'	415	401	12.40
24	A'	370	358	1.83
25	A'	236	228	2.17
26	A"	3114	3009	9.08
27	A"	3091	2987	99.99
28	A"	3038	2936	81.76
29	A"	2942	2843	42.73
30	A"	1521	1470	0.12
31	A"	1503	1452	0.62
32	A"	1494	1444	3.89
33	A"	1396	1349	0.87
34	A"	1383	1337	0.98
35	A"	1367	1321	24.47
36	A"	1296	1252	1.70
37	A"	1188	1148	1.41
38	A"	1174	1135	9.71
39	A"	1130	1092	10.64
40	A"	1077	1041	4.62
41	A"	983	950	1.69
42	A"	878	848	0.95
43	A"	823	795	0.17
44	A"	435	421	1.01
45	A"	241	232	0.70

Unscaled Zero Point Vibrational Energy (zpe) 35028.1 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 33847.6 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/CEP-31G

A	B	C
0.14322	0.14143	0.08082

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

Geometric Data calculated at MP2/CEP-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.678	1.347	0.000
H2	0.632	2.460	0.000
H3	1.754	1.052	0.000
C4	-0.014	0.771	1.292
C5	-0.014	0.771	-1.292
C6	-0.014	-0.797	-1.252
C7	-0.014	-0.797	1.252
N8	-0.729	-1.249	0.000
H9	-0.895	-2.265	0.000
H10	0.515	1.123	2.207
H11	0.515	1.123	-2.207
H12	-1.069	1.118	1.337
H13	-1.069	1.118	-1.337
H14	1.047	-1.166	-1.284
H15	1.047	-1.166	1.284
H16	-0.556	-1.211	-2.129
H17	-0.556	-1.211	2.129

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.1132	1.1161	1.5749	1.5749	2.5779	2.5779	2.9527	3.9403	2.2248	2.2248	2.2120	2.2120	2.8466	2.8466	3.5495	3.5495
H2	1.1132		1.8005	2.2222	2.2222	3.5485	3.5485	3.9500	4.9654	2.5831	2.5831	2.5455	2.5455	3.8688	3.8688	4.4062	4.4062
H3	1.1161	1.8005		2.2079	2.2079	2.8486	2.8486	3.3852	4.2457	2.5326	2.5326	3.1250	3.1250	2.6590	2.6590	3.8719	3.8719
C4	1.5749	2.2222	2.2079		2.5838	2.9881	1.5687	2.5016	3.4151	1.1145	3.5566	1.1123	2.8541	3.3931	2.2082	3.9902	2.2183
C5	1.5749	2.2222	2.2079	2.5838		1.5687	2.9881	2.5016	3.4151	3.5566	1.1145	2.8541	1.1123	2.2082	3.3931	2.2183	3.9902
C6	2.5779	3.5485	2.8486	2.9881	1.5687		2.5033	1.5104	2.1208	3.9918	2.2096	3.3891	2.1891	1.1235	2.7735	1.1110	3.4486
C7	2.5779	3.5485	2.8486	1.5687	2.9881	2.5033		1.5104	2.1208	2.2096	3.9918	2.1891	3.3891	2.7735	1.1235	3.4486	1.1110
N8	2.9527	3.9500	3.3852	2.5016	2.5016	1.5104	1.5104		1.0300	3.4706	3.4706	2.7399	2.7399	2.1929	2.1929	2.1361	2.1361
H9	3.9403	4.9654	4.2457	3.4151	3.4151	2.1208	2.1208	1.0300		4.2829	4.2829	3.6424	3.6424	2.5749	2.5749	2.3997	2.3997
H10	2.2248	2.5831	2.5326	1.1145	3.5566	3.9918	2.2096	3.4706	4.2829		4.4149	1.8077	3.8823	4.2091	2.5251	5.0396	2.5692
H11	2.2248	2.5831	2.5326	3.5566	1.1145	2.2096	3.9918	3.4706	4.2829	4.4149		3.8823	1.8077	2.5251	4.2091	2.5692	5.0396
H12	2.2120	2.5455	3.1250	1.1123	2.8541	3.3891	2.1891	2.7399	3.6424	1.8077	3.8823		2.6738	4.0705	3.1146	4.2071	2.5131
H13	2.2120	2.5455	3.1250	2.8541	1.1123	2.1891	3.3891	2.7399	3.6424	3.8823	1.8077	2.6738		3.1146	4.0705	2.5131	4.2071
H14	2.8466	3.8688	2.6590	3.3931	2.2082	1.1235	2.7735	2.1929	2.5749	4.2091	2.5251	4.0705	3.1146		2.5687	1.8125	3.7712
H15	2.8466	3.8688	2.6590	2.2082	3.3931	2.7735	1.1235	2.1929	2.5749	2.5251	4.2091	3.1146	4.0705	2.5687		3.7712	1.8125
H16	3.5495	4.4062	3.8719	3.9902	2.2183	1.1110	3.4486	2.1361	2.3997	5.0396	2.5692	4.2071	2.5131	1.8125	3.7712		4.2577
H17	3.5495	4.4062	3.8719	2.2183	3.9902	3.4486	1.1110	2.1361	2.3997	2.5692	5.0396	2.5131	4.2071	3.7712	1.8125	4.2577

picture of Piperidine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.185	C1	C4	H10	110.468
C1	C4	H12	109.605	C1	C5	C6	110.185
C1	C5	H11	110.468	C1	C5	H13	109.605
H2	C1	H3	107.728	H2	C1	C4	110.339
H2	C1	C5	110.339	H3	C1	C4	109.072
H3	C1	C5	109.072	C4	C1	C5	110.235
C4	C7	N8	108.661	C4	C7	H15	109.097
C4	C7	H17	110.585	C5	C6	N8	108.661
C5	C6	H14	109.097	C5	C6	H16	110.585
C6	C5	H11	109.715	C6	C5	H13	108.275
C6	N8	C7	111.934	C6	N8	H9	111.805
C7	C4	H10	109.715	C7	C4	H12	108.275
C7	N8	H9	111.805	N8	C6	H14	111.897
N8	C6	H16	108.187	N8	C7	H15	111.897
N8	C7	H17	108.187	H10	C4	H12	108.544
H11	C5	H13	108.544	H14	C6	H16	108.418
H15	C7	H17	108.418

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (NH axial)

Jump to S1C1

Energy calculated at MP2/CEP-31G

	hartrees
Energy at 0K	-43.898688
Energy at 298.15K	-43.912833
Nuclear repulsion energy	141.632017

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/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3493	3376	4.01
2	A'	3120	3015	149.11
3	A'	3101	2996	68.72
4	A'	3088	2984	45.70
5	A'	3041	2938	42.42
6	A'	3028	2926	54.11
7	A'	3019	2917	49.87
8	A'	1521	1470	4.76
9	A'	1509	1458	11.41
10	A'	1507	1457	1.67
11	A'	1402	1354	1.59
12	A'	1394	1347	1.30
13	A'	1338	1293	0.20
14	A'	1285	1242	6.50
15	A'	1213	1172	3.55
16	A'	1056	1020	2.59
17	A'	1016	982	7.24
18	A'	905	875	16.62
19	A'	850	822	15.39
20	A'	803	776	9.29
21	A'	705	681	148.02
22	A'	543	524	4.72
23	A'	423	408	1.69
24	A'	361	349	8.57
25	A'	223	216	8.14
26	A"	3116	3011	16.58
27	A"	3088	2984	76.32
28	A"	3039	2937	72.23
29	A"	3021	2919	54.02
30	A"	1509	1458	2.52
31	A"	1505	1454	3.48
32	A"	1492	1442	6.81
33	A"	1399	1352	0.04
34	A"	1385	1339	0.24
35	A"	1372	1326	2.30
36	A"	1303	1259	0.57
37	A"	1212	1171	12.84
38	A"	1127	1089	1.18
39	A"	1115	1078	10.88
40	A"	1078	1041	8.48
41	A"	956	924	7.36
42	A"	866	837	0.27
43	A"	807	780	0.00
44	A"	441	426	1.47
45	A"	225	217	0.03

Unscaled Zero Point Vibrational Energy (zpe) 34998.5 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 33819.0 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 MP2/CEP-31G

A	B	C
0.14200	0.13915	0.08008

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

Geometric Data calculated at MP2/CEP-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.675	1.350	0.000
H2	0.615	2.462	0.000
H3	1.754	1.067	0.000
C4	-0.010	0.771	1.295
C5	-0.010	0.771	-1.295
C6	-0.010	-0.807	-1.255
C7	-0.010	-0.807	1.255
N8	-0.633	-1.380	0.000
H9	-1.656	-1.240	0.000
H10	0.526	1.123	2.207
H11	0.526	1.123	-2.207
H12	-1.062	1.138	1.354
H13	-1.062	1.138	-1.354
H14	1.040	-1.176	-1.287
H15	1.040	-1.176	1.287
H16	-0.552	-1.229	-2.128
H17	-0.552	-1.229	2.128

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.1134	1.1156	1.5761	1.5761	2.5884	2.5884	3.0277	3.4853	2.2241	2.2241	2.2126	2.2126	2.8586	2.8586	3.5618	3.5618
H2	1.1134		1.8010	2.2206	2.2206	3.5575	3.5575	4.0399	4.3437	2.5835	2.5835	2.5299	2.5299	3.8823	3.8823	4.4174	4.4174
H3	1.1156	1.8010		2.2087	2.2087	2.8635	2.8635	3.4187	4.1175	2.5267	2.5267	3.1254	3.1254	2.6827	2.6827	3.8881	3.8881
C4	1.5761	2.2206	2.2087		2.5910	2.9989	1.5785	2.5868	2.9038	1.1150	3.5612	1.1157	2.8740	3.4000	2.2115	4.0014	2.2325
C5	1.5761	2.2206	2.2087	2.5910		1.5785	2.9989	2.5868	2.9038	3.5612	1.1150	2.8740	1.1157	2.2115	3.4000	2.2325	4.0014
C6	2.5884	3.5575	2.8635	2.9989	1.5785		2.5095	1.5135	2.1146	4.0000	2.2183	3.4196	2.2135	1.1131	2.7746	1.1109	3.4517
C7	2.5884	3.5575	2.8635	1.5785	2.9989	2.5095		1.5135	2.1146	2.2183	4.0000	2.2135	3.4196	2.7746	1.1131	3.4517	1.1109
N8	3.0277	4.0399	3.4187	2.5868	2.5868	1.5135	1.5135		1.0322	3.5328	3.5328	2.8903	2.8903	2.1208	2.1208	2.1349	2.1349
H9	3.4853	4.3437	4.1175	2.9038	2.9038	2.1146	2.1146	1.0322		3.9012	3.9012	2.8000	2.8000	2.9881	2.9881	2.3973	2.3973
H10	2.2241	2.5835	2.5267	1.1150	3.5612	4.0000	2.2183	3.5328	3.9012		4.4149	1.8031	3.8992	4.2142	2.5289	5.0486	2.5882
H11	2.2241	2.5835	2.5267	3.5612	1.1150	2.2183	4.0000	3.5328	3.9012	4.4149		3.8992	1.8031	2.5289	4.2142	2.5882	5.0486
H12	2.2126	2.5299	3.1254	1.1157	2.8740	3.4196	2.2135	2.8903	2.8000	1.8031	3.8992		2.7074	4.0918	3.1264	4.2404	2.5413
H13	2.2126	2.5299	3.1254	2.8740	1.1157	2.2135	3.4196	2.8903	2.8000	3.8992	1.8031	2.7074		3.1264	4.0918	2.5413	4.2404
H14	2.8586	3.8823	2.6827	3.4000	2.2115	1.1131	2.7746	2.1208	2.9881	4.2142	2.5289	4.0918	3.1264		2.5740	1.8013	3.7682
H15	2.8586	3.8823	2.6827	2.2115	3.4000	2.7746	1.1131	2.1208	2.9881	2.5289	4.2142	3.1264	4.0918	2.5740		3.7682	1.8013
H16	3.5618	4.4174	3.8881	4.0014	2.2325	1.1109	3.4517	2.1349	2.3973	5.0486	2.5882	4.2404	2.5413	1.8013	3.7682		4.2560
H17	3.5618	4.4174	3.8881	2.2325	4.0014	3.4517	1.1109	2.1349	2.3973	2.5882	5.0486	2.5413	4.2404	3.7682	1.8013	4.2560

picture of Piperidine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.276	C1	C4	H10	110.306
C1	C4	H12	109.376	C1	C5	C6	110.276
C1	C5	H11	110.306	C1	C5	H13	109.376
H2	C1	H3	107.804	H2	C1	C4	110.119
H2	C1	C5	110.119	H3	C1	C4	109.087
H3	C1	C5	109.087	C4	C1	C5	110.567
C4	C7	N8	113.548	C4	C7	H15	109.281
C4	C7	H17	111.024	C5	C6	N8	113.548
C5	C6	H14	109.281	C5	C6	H16	111.024
C6	C5	H11	109.694	C6	C5	H13	109.280
C6	N8	C7	111.996	C6	N8	H9	110.916
C7	C4	H10	109.694	C7	C4	H12	109.280
C7	N8	H9	110.916	N8	C6	H14	106.696
N8	C6	H16	107.890	N8	C7	H15	106.696
N8	C7	H17	107.890	H10	C4	H12	107.864
H11	C5	H13	107.864	H14	C6	H16	108.186
H15	C7	H17	108.186

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₁N (Piperidine)

using model chemistry: MP2/CEP-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/CEP-31G

States and conformations

Conformer 1 (NH equatorial)

Conformer 2 (NH axial)

All results from a given calculation for C₅H₁₁N (Piperidine)