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 TPSSh/6-31G(2df,p)

	hartrees
Energy at 0K	-251.945069
Energy at 298.15K	-251.959313
HF Energy	-251.945069
Nuclear repulsion energy	258.757343

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 TPSSh/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3499	3377	1.77
2	A'	3079	2971	84.52
3	A'	3063	2956	21.38
4	A'	3058	2951	58.27
5	A'	3026	2920	15.37
6	A'	3009	2904	30.42
7	A'	2896	2794	149.29
8	A'	1513	1460	1.66
9	A'	1499	1446	3.72
10	A'	1490	1438	5.24
11	A'	1423	1373	5.95
12	A'	1379	1331	0.41
13	A'	1312	1266	0.42
14	A'	1286	1241	3.97
15	A'	1167	1126	5.47
16	A'	1065	1028	8.33
17	A'	1047	1010	2.48
18	A'	912	880	2.00
19	A'	863	833	13.23
20	A'	824	796	0.71
21	A'	769	742	73.94
22	A'	522	504	16.18
23	A'	420	406	5.95
24	A'	379	366	1.11
25	A'	236	228	0.99
26	A"	3073	2966	21.93
27	A"	3058	2951	94.13
28	A"	3027	2921	26.03
29	A"	2890	2789	28.46
30	A"	1501	1448	0.57
31	A"	1485	1433	0.03
32	A"	1476	1424	1.44
33	A"	1378	1330	0.34
34	A"	1359	1311	14.48
35	A"	1340	1293	18.46
36	A"	1292	1247	2.49
37	A"	1177	1136	7.43
38	A"	1159	1118	2.99
39	A"	1128	1088	15.34
40	A"	1061	1024	2.49
41	A"	971	937	0.64
42	A"	882	851	0.11
43	A"	810	782	0.45
44	A"	437	421	0.79
45	A"	237	228	0.41

Unscaled Zero Point Vibrational Energy (zpe) 34737.5 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 33521.7 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 TPSSh/6-31G(2df,p)

A	B	C
0.15079	0.14781	0.08471

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

Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.669	1.324	0.000
H2	0.647	2.419	0.000
H3	1.721	1.013	0.000
C4	-0.017	0.754	1.257
C5	-0.017	0.754	-1.257
C6	-0.017	-0.776	-1.211
C7	-0.017	-0.776	1.211
N8	-0.722	-1.232	0.000
H9	-0.743	-2.248	0.000
H10	0.478	1.099	2.172
H11	0.478	1.099	-2.172
H12	-1.057	1.099	1.284
H13	-1.057	1.099	-1.284
H14	1.030	-1.133	-1.241
H15	1.030	-1.133	1.241
H16	-0.538	-1.188	-2.081
H17	-0.538	-1.188	2.081

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0954	1.0975	1.5407	1.5407	2.5191	2.5191	2.9097	3.8407	2.1923	2.1923	2.1625	2.1625	2.7760	2.7760	3.4779	3.4779
H2	1.0954		1.7697	2.1889	2.1889	3.4809	3.4809	3.8993	4.8696	2.5477	2.5477	2.5091	2.5091	3.7820	3.7820	4.3296	4.3296
H3	1.0975	1.7697		2.1603	2.1603	2.7724	2.7724	3.3178	4.0869	2.5043	2.5043	3.0614	3.0614	2.5732	2.5732	3.7783	3.7783
C4	1.5407	2.1889	2.1603		2.5133	2.9034	1.5313	2.4539	3.3347	1.0966	3.4817	1.0955	2.7665	3.3010	2.1582	3.8969	2.1733
C5	1.5407	2.1889	2.1603	2.5133		1.5313	2.9034	2.4539	3.3347	3.4817	1.0966	2.7665	1.0955	2.1582	3.3010	2.1733	3.8969
C6	2.5191	3.4809	2.7724	2.9034	1.5313		2.4212	1.4733	2.0393	3.8994	2.1647	3.2891	2.1450	1.1062	2.6895	1.0949	3.3583
C7	2.5191	3.4809	2.7724	1.5313	2.9034	2.4212		1.4733	2.0393	2.1647	3.8994	2.1450	3.2891	2.6895	1.1062	3.3583	1.0949
N8	2.9097	3.8993	3.3178	2.4539	2.4539	1.4733	1.4733		1.0163	3.4048	3.4048	2.6816	2.6816	2.1493	2.1493	2.0901	2.0901
H9	3.8407	4.8696	4.0869	3.3347	3.3347	2.0393	2.0393	1.0163		4.1727	4.1727	3.5980	3.5980	2.4343	2.4343	2.3449	2.3449
H10	2.1923	2.5477	2.5043	1.0966	3.4817	3.8994	2.1647	3.4048	4.1727		4.3447	1.7735	3.7818	4.1154	2.4803	4.9351	2.5037
H11	2.1923	2.5477	2.5043	3.4817	1.0966	2.1647	3.8994	3.4048	4.1727	4.3447		3.7818	1.7735	2.4803	4.1154	2.5037	4.9351
H12	2.1625	2.5091	3.0614	1.0955	2.7665	3.2891	2.1450	2.6816	3.5980	1.7735	3.7818		2.5679	3.9633	3.0552	4.1015	2.4764
H13	2.1625	2.5091	3.0614	2.7665	1.0955	2.1450	3.2891	2.6816	3.5980	3.7818	1.7735	2.5679		3.0552	3.9633	2.4764	4.1015
H14	2.7760	3.7820	2.5732	3.3010	2.1582	1.1062	2.6895	2.1493	2.4343	4.1154	2.4803	3.9633	3.0552		2.4822	1.7791	3.6740
H15	2.7760	3.7820	2.5732	2.1582	3.3010	2.6895	1.1062	2.1493	2.4343	2.4803	4.1154	3.0552	3.9633	2.4822		3.6740	1.7791
H16	3.4779	4.3296	3.7783	3.8969	2.1733	1.0949	3.3583	2.0901	2.3449	4.9351	2.5037	4.1015	2.4764	1.7791	3.6740		4.1629
H17	3.4779	4.3296	3.7783	2.1733	3.8969	3.3583	1.0949	2.0901	2.3449	2.5037	4.9351	2.4764	4.1015	3.6740	1.7791	4.1629

picture of Piperidine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.176	C1	C4	H10	111.346
C1	C4	H12	109.067	C1	C5	C6	110.176
C1	C5	H11	111.346	C1	C5	H13	109.067
H2	C1	H3	107.611	H2	C1	C4	111.146
H2	C1	C5	111.146	H3	C1	C4	108.783
H3	C1	C5	108.783	C4	C1	C5	109.300
C4	C7	N8	109.500	C4	C7	H15	108.755
C4	C7	H17	110.599	C5	C6	N8	109.500
C5	C6	H14	108.755	C5	C6	H16	110.599
C6	C5	H11	109.818	C6	C5	H13	108.346
C6	N8	C7	110.508	C6	N8	H9	108.597
C7	C4	H10	109.818	C7	C4	H12	108.346
C7	N8	H9	108.597	N8	C6	H14	112.080
N8	C6	H16	108.042	N8	C7	H15	112.080
N8	C7	H17	108.042	H10	C4	H12	108.010
H11	C5	H13	108.010	H14	C6	H16	107.859
H15	C7	H17	107.859

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (NH axial)

Jump to S1C1

Energy calculated at TPSSh/6-31G(2df,p)

	hartrees
Energy at 0K	-251.944466
Energy at 298.15K	-251.958652
HF Energy	-251.944466
Nuclear repulsion energy	258.187664

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 TPSSh/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3465	3343	2.37
2	A'	3068	2961	88.84
3	A'	3061	2954	42.60
4	A'	3054	2947	53.10
5	A'	3010	2904	38.82
6	A'	3008	2903	46.39
7	A'	3004	2899	17.42
8	A'	1508	1455	1.48
9	A'	1491	1439	7.88
10	A'	1490	1437	0.70
11	A'	1395	1346	7.43
12	A'	1379	1330	0.92
13	A'	1338	1291	0.42
14	A'	1279	1234	8.71
15	A'	1191	1149	3.22
16	A'	1046	1010	0.85
17	A'	1009	974	7.50
18	A'	921	888	14.07
19	A'	855	825	34.01
20	A'	816	787	0.68
21	A'	770	743	83.67
22	A'	527	509	1.75
23	A'	422	407	0.90
24	A'	368	355	4.42
25	A'	230	222	3.98
26	A"	3065	2958	36.15
27	A"	3052	2945	85.02
28	A"	3006	2901	0.61
29	A"	3002	2897	48.67
30	A"	1495	1443	4.67
31	A"	1487	1435	0.84
32	A"	1473	1421	3.51
33	A"	1378	1330	2.96
34	A"	1367	1319	2.54
35	A"	1344	1297	0.49
36	A"	1298	1253	0.99
37	A"	1206	1163	12.91
38	A"	1114	1075	19.68
39	A"	1111	1072	0.76
40	A"	1060	1023	3.18
41	A"	939	906	4.01
42	A"	873	842	0.05
43	A"	796	768	0.13
44	A"	441	426	0.77
45	A"	223	215	0.02

Unscaled Zero Point Vibrational Energy (zpe) 34714.2 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 33499.2 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 TPSSh/6-31G(2df,p)

A	B	C
0.14961	0.14606	0.08428

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

Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.649	1.323	0.000
H2	0.594	2.417	0.000
H3	1.717	1.061	0.000
C4	-0.009	0.748	1.263
C5	-0.009	0.748	-1.263
C6	-0.009	-0.790	-1.214
C7	-0.009	-0.790	1.214
N8	-0.612	-1.352	0.000
H9	-1.606	-1.131	0.000
H10	0.509	1.099	2.164
H11	0.509	1.099	-2.164
H12	-1.047	1.105	1.332
H13	-1.047	1.105	-1.332
H14	1.027	-1.154	-1.263
H15	1.027	-1.154	1.263
H16	-0.534	-1.206	-2.081
H17	-0.534	-1.206	2.081

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0960	1.0996	1.5359	1.5359	2.5241	2.5241	2.9567	3.3331	2.1799	2.1799	2.1675	2.1675	2.8061	2.8061	3.4823	3.4823
H2	1.0960		1.7611	2.1788	2.1788	3.4821	3.4821	3.9572	4.1756	2.5354	2.5354	2.4879	2.4879	3.8131	3.8131	4.3282	4.3282
H3	1.0996	1.7611		2.1617	2.1617	2.8070	2.8070	3.3529	3.9811	2.4785	2.4785	3.0684	3.0684	2.6417	2.6417	3.8128	3.8128
C4	1.5359	2.1788	2.1617		2.5253	2.9152	1.5381	2.5226	2.7703	1.0973	3.4832	1.0996	2.8169	3.3273	2.1658	3.9080	2.1821
C5	1.5359	2.1788	2.1617	2.5253		1.5381	2.9152	2.5226	2.7703	3.4832	1.0973	2.8169	1.0996	2.1658	3.3273	2.1821	3.9080
C6	2.5241	3.4821	2.8070	2.9152	1.5381		2.4285	1.4672	2.0349	3.9047	2.1764	3.3389	2.1634	1.0995	2.7101	1.0956	3.3627
C7	2.5241	3.4821	2.8070	1.5381	2.9152	2.4285		1.4672	2.0349	2.1764	3.9047	2.1634	3.3389	2.7101	1.0995	3.3627	1.0956
N8	2.9567	3.9572	3.3529	2.5226	2.5226	1.4672	1.4672		1.0187	3.4557	3.4557	2.8280	2.8280	2.0783	2.0783	2.0876	2.0876
H9	3.3331	4.1756	3.9811	2.7703	2.7703	2.0349	2.0349	1.0187		3.7589	3.7589	2.6622	2.6622	2.9204	2.9204	2.3421	2.3421
H10	2.1799	2.5354	2.4785	1.0973	3.4832	3.9047	2.1764	3.4557	3.7589		4.3277	1.7644	3.8262	4.1339	2.4809	4.9416	2.5311
H11	2.1799	2.5354	2.4785	3.4832	1.0973	2.1764	3.9047	3.4557	3.7589	4.3277		3.8262	1.7644	2.4809	4.1339	2.5311	4.9416
H12	2.1675	2.4879	3.0684	1.0996	2.8169	3.3389	2.1634	2.8280	2.6622	1.7644	3.8262		2.6635	4.0172	3.0674	4.1533	2.4827
H13	2.1675	2.4879	3.0684	2.8169	1.0996	2.1634	3.3389	2.8280	2.6622	3.8262	1.7644	2.6635		3.0674	4.0172	2.4827	4.1533
H14	2.8061	3.8131	2.6417	3.3273	2.1658	1.0995	2.7101	2.0783	2.9204	4.1339	2.4809	4.0172	3.0674		2.5265	1.7632	3.6912
H15	2.8061	3.8131	2.6417	2.1658	3.3273	2.7101	1.0995	2.0783	2.9204	2.4809	4.1339	3.0674	4.0172	2.5265		3.6912	1.7632
H16	3.4823	4.3282	3.8128	3.9080	2.1821	1.0956	3.3627	2.0876	2.3421	4.9416	2.5311	4.1533	2.4827	1.7632	3.6912		4.1622
H17	3.4823	4.3282	3.8128	2.1821	3.9080	3.3627	1.0956	2.0876	2.3421	2.5311	4.9416	2.4827	4.1533	3.6912	1.7632	4.1622

picture of Piperidine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.395	C1	C4	H10	110.657
C1	C4	H12	109.545	C1	C5	C6	110.395
C1	C5	H11	110.657	C1	C5	H13	109.545
H2	C1	H3	106.663	H2	C1	C4	110.645
H2	C1	C5	110.645	H3	C1	C4	109.096
H3	C1	C5	109.096	C4	C1	C5	110.593
C4	C7	N8	114.130	C4	C7	H15	109.262
C4	C7	H17	110.777	C5	C6	N8	114.130
C5	C6	H14	109.262	C5	C6	H16	110.777
C6	C5	H11	110.226	C6	C5	H13	109.074
C6	N8	C7	111.702	C6	N8	H9	108.538
C7	C4	H10	110.226	C7	C4	H12	109.074
C7	N8	H9	108.538	N8	C6	H14	107.263
N8	C6	H16	108.222	N8	C7	H15	107.263
N8	C7	H17	108.222	H10	C4	H12	106.865
H11	C5	H13	106.865	H14	C6	H16	106.884
H15	C7	H17	106.884

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₁N (Piperidine)

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

Conformer 1 (NH equatorial)

Conformer 2 (NH axial)

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All results from a given calculation for C5H11N (Piperidine)

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

Conformer 1 (NH equatorial)

Conformer 2 (NH axial)

All results from a given calculation for C₅H₁₁N (Piperidine)