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-121G*

	hartrees
Energy at 0K	-44.359261
Energy at 298.15K	-44.373647
Nuclear repulsion energy	144.838978

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-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3509	3343	0.66
2	A'	3133	2985	82.72
3	A'	3115	2968	17.09
4	A'	3112	2965	49.86
5	A'	3067	2922	19.19
6	A'	3050	2906	34.38
7	A'	2963	2823	147.07
8	A'	1548	1475	2.57
9	A'	1528	1456	6.72
10	A'	1518	1447	7.71
11	A'	1443	1375	2.98
12	A'	1399	1333	0.08
13	A'	1321	1259	0.39
14	A'	1297	1236	2.34
15	A'	1188	1132	6.21
16	A'	1076	1026	14.18
17	A'	1062	1011	4.42
18	A'	919	876	2.41
19	A'	880	839	25.01
20	A'	839	799	2.44
21	A'	801	763	71.41
22	A'	546	520	18.47
23	A'	420	400	8.34
24	A'	409	390	0.99
25	A'	253	241	2.13
26	A"	3128	2981	10.73
27	A"	3114	2967	82.07
28	A"	3066	2922	43.60
29	A"	2961	2821	29.07
30	A"	1534	1462	0.00
31	A"	1510	1439	2.11
32	A"	1490	1419	3.56
33	A"	1405	1339	0.30
34	A"	1377	1312	21.90
35	A"	1360	1296	11.97
36	A"	1304	1242	2.20
37	A"	1185	1129	9.35
38	A"	1175	1120	6.72
39	A"	1159	1104	4.46
40	A"	1077	1026	3.36
41	A"	983	937	0.67
42	A"	898	856	0.45
43	A"	821	782	0.28
44	A"	440	419	1.03
45	A"	255	243	0.45

Unscaled Zero Point Vibrational Energy (zpe) 35319.7 cm^-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 33652.6 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-121G*

A	B	C
0.15010	0.14700	0.08448

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

Geometric Data calculated at MP2/CEP-121G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.646	1.329	0.000
H2	0.596	2.425	0.000
H3	1.711	1.054	0.000
C4	-0.018	0.755	1.265
C5	-0.018	0.755	-1.265
C6	-0.018	-0.779	-1.213
C7	-0.018	-0.779	1.213
N8	-0.739	-1.217	0.000
H9	-0.790	-2.238	0.000
H10	0.506	1.098	2.167
H11	0.506	1.098	-2.167
H12	-1.059	1.098	1.328
H13	-1.059	1.098	-1.328
H14	1.030	-1.142	-1.231
H15	1.030	-1.142	1.231
H16	-0.533	-1.194	-2.088
H17	-0.533	-1.194	2.088

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0978	1.1006	1.5397	1.5397	2.5212	2.5212	2.8980	3.8451	2.1836	2.1836	2.1737	2.1737	2.7871	2.7871	3.4804	3.4804
H2	1.0978		1.7675	2.1838	2.1838	3.4813	3.4813	3.8795	4.8654	2.5426	2.5426	2.5034	2.5034	3.7987	3.7987	4.3283	4.3283
H3	1.1006	1.7675		2.1638	2.1638	2.7972	2.7972	3.3408	4.1347	2.4801	2.4801	3.0730	3.0730	2.6083	2.6083	3.8015	3.8015
C4	1.5397	2.1838	2.1638		2.5302	2.9146	1.5352	2.4512	3.3400	1.0982	3.4888	1.0979	2.8157	3.3059	2.1673	3.9124	2.1771
C5	1.5397	2.1838	2.1638	2.5302		1.5352	2.9146	2.4512	3.3400	3.4888	1.0982	2.8157	1.0979	2.1673	3.3059	2.1771	3.9124
C6	2.5212	3.4813	2.7972	2.9146	1.5352		2.4259	1.4771	2.0482	3.9018	2.1704	3.3269	2.1500	1.1089	2.6841	1.0968	3.3666
C7	2.5212	3.4813	2.7972	1.5352	2.9146	2.4259		1.4771	2.0482	2.1704	3.9018	2.1500	3.3269	2.6841	1.1089	3.3666	1.0968
N8	2.8980	3.8795	3.3408	2.4512	2.4512	1.4771	1.4771		1.0225	3.4068	3.4068	2.6887	2.6887	2.1561	2.1561	2.0984	2.0984
H9	3.8451	4.8654	4.1347	3.3400	3.3400	2.0482	2.0482	1.0225		4.1843	4.1843	3.6015	3.6015	2.4553	2.4553	2.3490	2.3490
H10	2.1836	2.5426	2.4801	1.0982	3.4888	3.9018	2.1704	3.4068	4.1843		4.3339	1.7756	3.8299	4.1039	2.4836	4.9436	2.5179
H11	2.1836	2.5426	2.4801	3.4888	1.0982	2.1704	3.9018	3.4068	4.1843	4.3339		3.8299	1.7756	2.4836	4.1039	2.5179	4.9436
H12	2.1737	2.5034	3.0730	1.0979	2.8157	3.3269	2.1500	2.6887	3.6015	1.7756	3.8299		2.6570	3.9919	3.0645	4.1477	2.4712
H13	2.1737	2.5034	3.0730	2.8157	1.0979	2.1500	3.3269	2.6887	3.6015	3.8299	1.7756	2.6570		3.0645	3.9919	2.4712	4.1477
H14	2.7871	3.7987	2.6083	3.3059	2.1673	1.1089	2.6841	2.1561	2.4553	4.1039	2.4836	3.9919	3.0645		2.4628	1.7831	3.6695
H15	2.7871	3.7987	2.6083	2.1673	3.3059	2.6841	1.1089	2.1561	2.4553	2.4836	4.1039	3.0645	3.9919	2.4628		3.6695	1.7831
H16	3.4804	4.3283	3.8015	3.9124	2.1771	1.0968	3.3666	2.0984	2.3490	4.9436	2.5179	4.1477	2.4712	1.7831	3.6695		4.1763
H17	3.4804	4.3283	3.8015	2.1771	3.9124	3.3666	1.0968	2.0984	2.3490	2.5179	4.9436	2.4712	4.1477	3.6695	1.7831	4.1763

picture of Piperidine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.154	C1	C4	H10	110.630
C1	C4	H12	109.861	C1	C5	C6	110.154
C1	C5	H11	110.630	C1	C5	H13	109.861
H2	C1	H3	107.036	H2	C1	C4	110.665
H2	C1	C5	110.665	H3	C1	C4	108.939
H3	C1	C5	108.939	C4	C1	C5	110.502
C4	C7	N8	108.910	C4	C7	H15	109.041
C4	C7	H17	110.513	C5	C6	N8	108.910
C5	C6	H14	109.041	C5	C6	H16	110.513
C6	C5	H11	109.903	C6	C5	H13	108.335
C6	N8	C7	110.399	C6	N8	H9	108.684
C7	C4	H10	109.903	C7	C4	H12	108.335
C7	N8	H9	108.684	N8	C6	H14	112.188
N8	C6	H16	108.315	N8	C7	H15	112.188
N8	C7	H17	108.315	H10	C4	H12	107.898
H11	C5	H13	107.898	H14	C6	H16	107.875
H15	C7	H17	107.875

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (NH axial)

Jump to S1C1

Energy calculated at MP2/CEP-121G*

	hartrees
Energy at 0K	-44.357875
Energy at 298.15K	-44.372200
Nuclear repulsion energy	144.683026

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-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3488	3323	2.00
2	A'	3128	2980	87.93
3	A'	3117	2969	45.87
4	A'	3105	2958	38.85
5	A'	3059	2915	36.45
6	A'	3051	2907	27.62
7	A'	3045	2902	39.41
8	A'	1541	1468	3.18
9	A'	1524	1452	13.24
10	A'	1519	1447	2.10
11	A'	1413	1346	6.07
12	A'	1400	1334	0.66
13	A'	1352	1289	0.28
14	A'	1297	1235	10.48
15	A'	1214	1157	4.08
16	A'	1061	1011	0.68
17	A'	1027	979	10.43
18	A'	935	891	18.77
19	A'	873	832	54.62
20	A'	826	787	0.09
21	A'	801	764	77.51
22	A'	552	526	2.62
23	A'	427	407	0.90
24	A'	392	374	6.25
25	A'	240	229	5.49
26	A"	3126	2978	26.09
27	A"	3105	2959	69.65
28	A"	3056	2912	31.93
29	A"	3044	2901	38.61
30	A"	1520	1448	0.14
31	A"	1519	1447	8.01
32	A"	1495	1425	10.78
33	A"	1403	1337	0.13
34	A"	1390	1324	1.97
35	A"	1360	1296	1.46
36	A"	1311	1249	0.62
37	A"	1227	1169	12.67
38	A"	1153	1098	16.70
39	A"	1124	1071	1.60
40	A"	1077	1026	4.79
41	A"	954	909	4.86
42	A"	890	848	0.12
43	A"	807	769	0.01
44	A"	444	423	0.88
45	A"	239	228	0.10

Unscaled Zero Point Vibrational Energy (zpe) 35314.0 cm^-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 33647.2 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 MP2/CEP-121G*

A	B	C
0.14897	0.14520	0.08394

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

Geometric Data calculated at MP2/CEP-121G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.656	1.324	0.000
H2	0.605	2.420	0.000
H3	1.723	1.052	0.000
C4	-0.008	0.749	1.265
C5	-0.008	0.749	-1.265
C6	-0.008	-0.791	-1.217
C7	-0.008	-0.791	1.217
N8	-0.628	-1.356	0.000
H9	-1.617	-1.093	0.000
H10	0.510	1.100	2.169
H11	0.510	1.100	-2.169
H12	-1.047	1.106	1.328
H13	-1.047	1.106	-1.328
H14	1.029	-1.157	-1.250
H15	1.029	-1.157	1.250
H16	-0.527	-1.210	-2.088
H17	-0.527	-1.210	2.088

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0977	1.1005	1.5398	1.5398	2.5290	2.5290	2.9712	3.3181	2.1853	2.1853	2.1710	2.1710	2.8026	2.8026	3.4902	3.4902
H2	1.0977		1.7673	2.1832	2.1832	3.4884	3.4884	3.9718	4.1566	2.5409	2.5409	2.4938	2.4938	3.8129	3.8129	4.3381	4.3381
H3	1.1005	1.7673		2.1648	2.1648	2.8059	2.8059	3.3646	3.9694	2.4854	2.4854	3.0724	3.0724	2.6310	2.6310	3.8130	3.8130
C4	1.5398	2.1832	2.1648		2.5299	2.9215	1.5413	2.5330	2.7541	1.0991	3.4903	1.1008	2.8159	3.3216	2.1701	3.9182	2.1879
C5	1.5398	2.1832	2.1648	2.5299		1.5413	2.9215	2.5330	2.7541	3.4903	1.0991	2.8159	1.1008	2.1701	3.3216	2.1879	3.9182
C6	2.5290	3.4884	2.8059	2.9215	1.5413		2.4348	1.4782	2.0406	3.9129	2.1792	3.3401	2.1659	1.0999	2.7011	1.0971	3.3722
C7	2.5290	3.4884	2.8059	1.5413	2.9215	2.4348		1.4782	2.0406	2.1792	3.9129	2.1659	3.3401	2.7011	1.0999	3.3722	1.0971
N8	2.9712	3.9718	3.3646	2.5330	2.5330	1.4782	1.4782		1.0243	3.4682	3.4682	2.8281	2.8281	2.0846	2.0846	2.0956	2.0956
H9	3.3181	4.1566	3.9694	2.7541	2.7541	2.0406	2.0406	1.0243		3.7467	3.7467	2.6308	2.6308	2.9274	2.9274	2.3585	2.3585
H10	2.1853	2.5409	2.4854	1.0991	3.4903	3.9129	2.1792	3.4682	3.7467		4.3378	1.7701	3.8277	4.1292	2.4914	4.9531	2.5334
H11	2.1853	2.5409	2.4854	3.4903	1.0991	2.1792	3.9129	3.4682	3.7467	4.3378		3.8277	1.7701	2.4914	4.1292	2.5334	4.9531
H12	2.1710	2.4938	3.0724	1.1008	2.8159	3.3401	2.1659	2.8281	2.6308	1.7701	3.8277		2.6553	4.0093	3.0720	4.1594	2.4923
H13	2.1710	2.4938	3.0724	2.8159	1.1008	2.1659	3.3401	2.8281	2.6308	3.8277	1.7701	2.6553		3.0720	4.0093	2.4923	4.1594
H14	2.8026	3.8129	2.6310	3.3216	2.1701	1.0999	2.7011	2.0846	2.9274	4.1292	2.4914	4.0093	3.0720		2.4996	1.7685	3.6833
H15	2.8026	3.8129	2.6310	2.1701	3.3216	2.7011	1.0999	2.0846	2.9274	2.4914	4.1292	3.0720	4.0093	2.4996		3.6833	1.7685
H16	3.4902	4.3381	3.8130	3.9182	2.1879	1.0971	3.3722	2.0956	2.3585	4.9531	2.5334	4.1594	2.4923	1.7685	3.6833		4.1762
H17	3.4902	4.3381	3.8130	2.1879	3.9182	3.3722	1.0971	2.0956	2.3585	2.5334	4.9531	2.4923	4.1594	3.6833	1.7685	4.1762

picture of Piperidine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.329	C1	C4	H10	110.702
C1	C4	H12	109.478	C1	C5	C6	110.329
C1	C5	H11	110.702	C1	C5	H13	109.478
H2	C1	H3	107.019	H2	C1	C4	110.616
H2	C1	C5	110.616	H3	C1	C4	109.015
H3	C1	C5	109.015	C4	C1	C5	110.470
C4	C7	N8	114.030	C4	C7	H15	109.365
C4	C7	H17	110.927	C5	C6	N8	114.030
C5	C6	H14	109.365	C5	C6	H16	110.927
C6	C5	H11	110.122	C6	C5	H13	108.985
C6	N8	C7	110.888	C6	N8	H9	107.887
C7	C4	H10	110.122	C7	C4	H12	108.985
C7	N8	H9	107.887	N8	C6	H14	107.004
N8	C6	H16	108.012	N8	C7	H15	107.004
N8	C7	H17	108.012	H10	C4	H12	107.153
H11	C5	H13	107.153	H14	C6	H16	107.216
H15	C7	H17	107.216

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₁N (Piperidine)

using model chemistry: MP2/CEP-121G*

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-121G*

States and conformations

Conformer 1 (NH equatorial)

Conformer 2 (NH axial)

All results from a given calculation for C₅H₁₁N (Piperidine)