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	-44.286887
Energy at 298.15K	-44.301263
Nuclear repulsion energy	144.195777

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'	3523	3345	0.39
2	A'	3165	3005	96.24
3	A'	3139	2980	27.34
4	A'	3128	2970	31.30
5	A'	3088	2932	28.84
6	A'	3073	2917	32.94
7	A'	2999	2848	141.20
8	A'	1540	1462	3.71
9	A'	1523	1446	5.52
10	A'	1511	1435	9.87
11	A'	1450	1376	3.28
12	A'	1401	1330	0.06
13	A'	1331	1263	0.18
14	A'	1306	1240	2.46
15	A'	1187	1127	6.67
16	A'	1086	1031	13.55
17	A'	1066	1012	10.56
18	A'	928	881	4.58
19	A'	889	844	23.53
20	A'	842	800	5.97
21	A'	814	773	52.92
22	A'	545	517	18.08
23	A'	426	404	7.34
24	A'	411	390	0.92
25	A'	253	241	2.03
26	A"	3160	3000	7.72
27	A"	3125	2967	70.69
28	A"	3087	2930	52.36
29	A"	3000	2848	36.66
30	A"	1529	1452	0.07
31	A"	1505	1429	1.59
32	A"	1491	1415	4.41
33	A"	1413	1341	0.42
34	A"	1383	1313	25.87
35	A"	1359	1291	5.70
36	A"	1310	1244	1.69
37	A"	1191	1131	5.52
38	A"	1185	1125	8.18
39	A"	1166	1107	4.98
40	A"	1084	1029	3.82
41	A"	986	936	1.72
42	A"	903	857	0.86
43	A"	823	781	0.02
44	A"	441	418	0.97
45	A"	254	241	0.65

Unscaled Zero Point Vibrational Energy (zpe) 35507.4 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 33710.7 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
0.14927	0.14543	0.08388

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	0.652	1.336	0.000
H2	0.592	2.440	0.000
H3	1.726	1.062	0.000
C4	-0.019	0.758	1.268
C5	-0.019	0.758	-1.268
C6	-0.019	-0.783	-1.215
C7	-0.019	-0.783	1.215
N8	-0.745	-1.223	0.000
H9	-0.785	-2.248	0.000
H10	0.511	1.099	2.178
H11	0.511	1.099	-2.178
H12	-1.066	1.106	1.327
H13	-1.066	1.106	-1.327
H14	1.035	-1.149	-1.230
H15	1.035	-1.149	1.230
H16	-0.539	-1.196	-2.098
H17	-0.539	-1.196	2.098

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.1064	1.1082	1.5462	1.5462	2.5327	2.5327	2.9151	3.8613	2.1949	2.1949	2.1831	2.1831	2.7988	2.7988	3.4974	3.4974
H2	1.1064		1.7846	2.1935	2.1935	3.4986	3.4986	3.8997	4.8868	2.5586	2.5586	2.5085	2.5085	3.8201	3.8201	4.3483	4.3483
H3	1.1082	1.7846		2.1779	2.1779	2.8150	2.8150	3.3657	4.1548	2.4938	2.4938	3.0918	3.0918	2.6228	2.6228	3.8254	3.8254
C4	1.5462	2.1935	2.1779		2.5354	2.9217	1.5420	2.4613	3.3514	1.1069	3.5025	1.1055	2.8195	3.3144	2.1791	3.9267	2.1861
C5	1.5462	2.1935	2.1779	2.5354		1.5420	2.9217	2.4613	3.3514	3.5025	1.1069	2.8195	1.1055	2.1791	3.3144	2.1861	3.9267
C6	2.5327	3.4986	2.8150	2.9217	1.5420		2.4290	1.4820	2.0515	3.9156	2.1801	3.3352	2.1630	1.1157	2.6870	1.1057	3.3788
C7	2.5327	3.4986	2.8150	1.5420	2.9217	2.4290		1.4820	2.0515	2.1801	3.9156	2.1630	3.3352	2.6870	1.1157	3.3788	1.1057
N8	2.9151	3.8997	3.3657	2.4613	2.4613	1.4820	1.4820		1.0266	3.4224	3.4224	2.6990	2.6990	2.1655	2.1655	2.1085	2.1085
H9	3.8613	4.8868	4.1548	3.3514	3.3514	2.0515	2.0515	1.0266		4.1987	4.1987	3.6181	3.6181	2.4563	2.4563	2.3601	2.3601
H10	2.1949	2.5586	2.4938	1.1069	3.5025	3.9156	2.1801	3.4224	4.1987		4.3552	1.7924	3.8430	4.1160	2.4956	4.9655	2.5258
H11	2.1949	2.5586	2.4938	3.5025	1.1069	2.1801	3.9156	3.4224	4.1987	4.3552		3.8430	1.7924	2.4956	4.1160	2.5258	4.9655
H12	2.1831	2.5085	3.0918	1.1055	2.8195	3.3352	2.1630	2.6990	3.6181	1.7924	3.8430		2.6533	4.0047	3.0839	4.1602	2.4844
H13	2.1831	2.5085	3.0918	2.8195	1.1055	2.1630	3.3352	2.6990	3.6181	3.8430	1.7924	2.6533		3.0839	4.0047	2.4844	4.1602
H14	2.7988	3.8201	2.6228	3.3144	2.1791	1.1157	2.6870	2.1655	2.4563	4.1160	2.4956	4.0047	3.0839		2.4600	1.7987	3.6822
H15	2.7988	3.8201	2.6228	2.1791	3.3144	2.6870	1.1157	2.1655	2.4563	2.4956	4.1160	3.0839	4.0047	2.4600		3.6822	1.7987
H16	3.4974	4.3483	3.8254	3.9267	2.1861	1.1057	3.3788	2.1085	2.3601	4.9655	2.5258	4.1602	2.4844	1.7987	3.6822		4.1965
H17	3.4974	4.3483	3.8254	2.1861	3.9267	3.3788	1.1057	2.1085	2.3601	2.5258	4.9655	2.4844	4.1602	3.6822	1.7987	4.1965

picture of Piperidine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.192	C1	C4	H10	110.547
C1	C4	H12	109.707	C1	C5	C6	110.192
C1	C5	H11	110.547	C1	C5	H13	109.707
H2	C1	H3	107.388	H2	C1	C4	110.468
H2	C1	C5	110.468	H3	C1	C4	109.155
H3	C1	C5	109.155	C4	C1	C5	110.145
C4	C7	N8	108.939	C4	C7	H15	109.097
C4	C7	H17	110.220	C5	C6	N8	108.939
C5	C6	H14	109.097	C5	C6	H16	110.220
C6	C5	H11	109.679	C6	C5	H13	108.444
C6	N8	C7	110.068	C6	N8	H9	108.356
C7	C4	H10	109.679	C7	C4	H12	108.444
C7	N8	H9	108.356	N8	C6	H14	112.177
N8	C6	H16	108.261	N8	C7	H15	112.177
N8	C7	H17	108.261	H10	C4	H12	108.221
H11	C5	H13	108.221	H14	C6	H16	108.137
H15	C7	H17	108.137

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	-44.284912
Energy at 298.15K	-44.299242
Nuclear repulsion energy	144.002961

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'	3502	3325	1.28
2	A'	3155	2995	138.29
3	A'	3145	2986	16.91
4	A'	3133	2974	21.63
5	A'	3081	2925	17.40
6	A'	3078	2922	52.37
7	A'	3069	2913	39.01
8	A'	1533	1455	2.89
9	A'	1516	1439	7.64
10	A'	1512	1435	9.31
11	A'	1416	1345	5.98
12	A'	1401	1330	0.55
13	A'	1356	1287	0.20
14	A'	1305	1239	9.93
15	A'	1213	1151	3.96
16	A'	1067	1013	1.11
17	A'	1033	980	9.69
18	A'	944	897	28.07
19	A'	881	837	58.38
20	A'	830	788	3.94
21	A'	811	770	51.65
22	A'	554	526	1.67
23	A'	431	409	0.93
24	A'	397	377	5.87
25	A'	245	232	5.59
26	A"	3151	2992	4.00
27	A"	3133	2975	51.76
28	A"	3079	2923	73.26
29	A"	3070	2915	30.34
30	A"	1513	1437	3.36
31	A"	1511	1435	3.97
32	A"	1497	1422	8.87
33	A"	1412	1340	0.05
34	A"	1390	1320	0.69
35	A"	1358	1289	2.36
36	A"	1316	1249	0.34
37	A"	1232	1170	12.19
38	A"	1158	1099	15.25
39	A"	1132	1075	1.27
40	A"	1084	1029	5.07
41	A"	956	907	7.55
42	A"	895	850	0.41
43	A"	811	770	0.10
44	A"	451	428	1.11
45	A"	241	228	0.03

Unscaled Zero Point Vibrational Energy (zpe) 35496.8 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 33700.7 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
0.14813	0.14348	0.08329

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	0.663	1.330	0.000
H2	0.601	2.435	0.000
H3	1.737	1.058	0.000
C4	-0.008	0.753	1.268
C5	-0.008	0.753	-1.268
C6	-0.008	-0.795	-1.219
C7	-0.008	-0.795	1.219
N8	-0.634	-1.365	0.000
H9	-1.625	-1.088	0.000
H10	0.521	1.097	2.178
H11	0.521	1.097	-2.178
H12	-1.053	1.117	1.332
H13	-1.053	1.117	-1.332
H14	1.036	-1.163	-1.246
H15	1.036	-1.163	1.246
H16	-0.532	-1.214	-2.098
H17	-0.532	-1.214	2.098

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.1065	1.1077	1.5465	1.5465	2.5409	2.5409	2.9911	3.3291	2.1950	2.1950	2.1830	2.1830	2.8124	2.8124	3.5078	3.5078
H2	1.1065		1.7850	2.1928	2.1928	3.5063	3.5063	3.9956	4.1674	2.5574	2.5574	2.4997	2.4997	3.8328	3.8328	4.3592	4.3592
H3	1.1077	1.7850		2.1786	2.1786	2.8226	2.8226	3.3900	3.9881	2.4946	2.4946	3.0922	3.0922	2.6417	2.6417	3.8357	3.8357
C4	1.5465	2.1928	2.1786		2.5354	2.9293	1.5493	2.5462	2.7583	1.1079	3.5031	1.1082	2.8252	3.3288	2.1824	3.9335	2.1984
C5	1.5465	2.1928	2.1786	2.5354		1.5493	2.9293	2.5462	2.7583	3.5031	1.1079	2.8252	1.1082	2.1824	3.3288	2.1984	3.9335
C6	2.5409	3.5063	2.8226	2.9293	1.5493		2.4376	1.4836	2.0454	3.9243	2.1869	3.3549	2.1822	1.1072	2.7019	1.1058	3.3840
C7	2.5409	3.5063	2.8226	1.5493	2.9293	2.4376		1.4836	2.0454	2.1869	3.9243	2.1822	3.3549	2.7019	1.1072	3.3840	1.1058
N8	2.9911	3.9956	3.3900	2.5462	2.5462	1.4836	1.4836		1.0283	3.4841	3.4841	2.8475	2.8475	2.0933	2.0933	2.1061	2.1061
H9	3.3291	4.1674	3.9881	2.7583	2.7583	2.0454	2.0454	1.0283		3.7580	3.7580	2.6386	2.6386	2.9386	2.9386	2.3690	2.3690
H10	2.1950	2.5574	2.4946	1.1079	3.5031	3.9243	2.1869	3.4841	3.7580		4.3559	1.7873	3.8468	4.1349	2.4985	4.9735	2.5410
H11	2.1950	2.5574	2.4946	3.5031	1.1079	2.1869	3.9243	3.4841	3.7580	4.3559		3.8468	1.7873	2.4985	4.1349	2.5410	4.9735
H12	2.1830	2.4997	3.0922	1.1082	2.8252	3.3549	2.1822	2.8475	2.6386	1.7873	3.8468		2.6638	4.0260	3.0936	4.1798	2.5084
H13	2.1830	2.4997	3.0922	2.8252	1.1082	2.1822	3.3549	2.8475	2.6386	3.8468	1.7873	2.6638		3.0936	4.0260	2.5084	4.1798
H14	2.8124	3.8328	2.6417	3.3288	2.1824	1.1072	2.7019	2.0933	2.9386	4.1349	2.4985	4.0260	3.0936		2.4920	1.7851	3.6937
H15	2.8124	3.8328	2.6417	2.1824	3.3288	2.7019	1.1072	2.0933	2.9386	2.4985	4.1349	3.0936	4.0260	2.4920		3.6937	1.7851
H16	3.5078	4.3592	3.8357	3.9335	2.1984	1.1058	3.3840	2.1061	2.3690	4.9735	2.5410	4.1798	2.5084	1.7851	3.6937		4.1963
H17	3.5078	4.3592	3.8357	2.1984	3.9335	3.3840	1.1058	2.1061	2.3690	2.5410	4.9735	2.5084	4.1798	3.6937	1.7851	4.1963

picture of Piperidine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.322	C1	C4	H10	110.484
C1	C4	H12	109.528	C1	C5	C6	110.322
C1	C5	H11	110.484	C1	C5	H13	109.528
H2	C1	H3	107.443	H2	C1	C4	110.394
H2	C1	C5	110.394	H3	C1	C4	109.218
H3	C1	C5	109.218	C4	C1	C5	110.118
C4	C7	N8	114.162	C4	C7	H15	109.346
C4	C7	H17	110.678	C5	C6	N8	114.162
C5	C6	H14	109.346	C5	C6	H16	110.678
C6	C5	H11	109.655	C6	C5	H13	109.282
C6	N8	C7	110.469	C6	N8	H9	107.645
C7	C4	H10	109.655	C7	C4	H12	109.282
C7	N8	H9	107.645	N8	C6	H14	106.892
N8	C6	H16	107.957	N8	C7	H15	106.892
N8	C7	H17	107.957	H10	C4	H12	107.516
H11	C5	H13	107.516	H14	C6	H16	107.540
H15	C7	H17	107.540

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)