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(2df,p)

	hartrees
Energy at 0K	-251.230295
Energy at 298.15K	-251.244737
Nuclear repulsion energy	260.059707

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(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3575	3377	0.75
2	A'	3169	2993	42.10
3	A'	3149	2974	22.79
4	A'	3141	2967	19.74
5	A'	3104	2931	11.39
6	A'	3089	2918	21.08
7	A'	2996	2830	97.16
8	A'	1536	1451	3.42
9	A'	1516	1432	4.82
10	A'	1506	1423	6.89
11	A'	1442	1362	3.22
12	A'	1395	1317	0.13
13	A'	1334	1260	0.46
14	A'	1304	1232	3.16
15	A'	1185	1119	4.88
16	A'	1086	1026	4.63
17	A'	1071	1011	8.63
18	A'	938	886	1.73
19	A'	889	840	16.28
20	A'	851	804	0.97
21	A'	800	756	70.74
22	A'	546	516	17.49
23	A'	430	406	5.84
24	A'	414	391	1.34
25	A'	253	239	1.22
26	A"	3164	2989	10.32
27	A"	3141	2966	50.56
28	A"	3104	2932	21.91
29	A"	2996	2829	22.43
30	A"	1523	1438	0.13
31	A"	1499	1416	0.14
32	A"	1488	1406	4.23
33	A"	1397	1319	0.00
34	A"	1375	1299	17.97
35	A"	1361	1285	12.84
36	A"	1311	1239	2.10
37	A"	1207	1140	9.95
38	A"	1180	1114	2.67
39	A"	1168	1103	6.79
40	A"	1089	1029	2.56
41	A"	991	936	0.78
42	A"	909	859	0.37
43	A"	831	785	0.19
44	A"	444	419	0.77
45	A"	255	241	0.54

Unscaled Zero Point Vibrational Energy (zpe) 35575.4 cm^-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 33601.0 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 MP2/6-31G(2df,p)

A	B	C
0.15256	0.14921	0.08584

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

Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.652	1.314	0.000
H2	0.610	2.406	0.000
H3	1.712	1.036	0.000
C4	-0.014	0.748	1.254
C5	-0.014	0.748	-1.254
C6	-0.014	-0.776	-1.202
C7	-0.014	-0.776	1.202
N8	-0.719	-1.211	0.000
H9	-0.784	-2.223	0.000
H10	0.502	1.091	2.155
H11	0.502	1.091	-2.155
H12	-1.050	1.092	1.310
H13	-1.050	1.092	-1.310
H14	1.031	-1.133	-1.230
H15	1.031	-1.133	1.230
H16	-0.525	-1.189	-2.075
H17	-0.525	-1.189	2.075

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0931	1.0962	1.5286	1.5286	2.5016	2.5016	2.8734	3.8177	2.1717	2.1717	2.1590	2.1590	2.7649	2.7649	3.4580	3.4580
H2	1.0931		1.7584	2.1713	2.1713	3.4590	3.4590	3.8542	4.8351	2.5273	2.5273	2.4900	2.4900	3.7705	3.7705	4.3040	4.3040
H3	1.0962	1.7584		2.1527	2.1527	2.7761	2.7761	3.3105	4.1051	2.4720	2.4720	3.0575	3.0575	2.5844	2.5844	3.7765	3.7765
C4	1.5286	2.1713	2.1527		2.5083	2.8904	1.5248	2.4304	3.3154	1.0933	3.4650	1.0937	2.7870	3.2860	2.1515	3.8853	2.1649
C5	1.5286	2.1713	2.1527	2.5083		1.5248	2.8904	2.4304	3.3154	3.4650	1.0933	2.7870	1.0937	2.1515	3.2860	2.1649	3.8853
C6	2.5016	3.4590	2.7761	2.8904	1.5248		2.4037	1.4597	2.0325	3.8756	2.1589	3.2977	2.1396	1.1046	2.6706	1.0928	3.3420
C7	2.5016	3.4590	2.7761	1.5248	2.8904	2.4037		1.4597	2.0325	2.1589	3.8756	2.1396	3.2977	2.6706	1.1046	3.3420	1.0928
N8	2.8734	3.8542	3.3105	2.4304	2.4304	1.4597	1.4597		1.0142	3.3814	3.3814	2.6705	2.6705	2.1407	2.1407	2.0840	2.0840
H9	3.8177	4.8351	4.1051	3.3154	3.3154	2.0325	2.0325	1.0142		4.1570	4.1570	3.5749	3.5749	2.4488	2.4488	2.3326	2.3326
H10	2.1717	2.5273	2.4720	1.0933	3.4650	3.8756	2.1589	3.3814	4.1570		4.3100	1.7674	3.7967	4.0843	2.4658	4.9138	2.5021
H11	2.1717	2.5273	2.4720	3.4650	1.0933	2.1589	3.8756	3.3814	4.1570	4.3100		3.7967	1.7674	2.4658	4.0843	2.5021	4.9138
H12	2.1590	2.4900	3.0575	1.0937	2.7870	3.2977	2.1396	2.6705	3.5749	1.7674	3.7967		2.6197	3.9666	3.0480	4.1156	2.4631
H13	2.1590	2.4900	3.0575	2.7870	1.0937	2.1396	3.2977	2.6705	3.5749	3.7967	1.7674	2.6197		3.0480	3.9666	2.4631	4.1156
H14	2.7649	3.7705	2.5844	3.2860	2.1515	1.1046	2.6706	2.1407	2.4488	4.0843	2.4658	3.9666	3.0480		2.4596	1.7721	3.6533
H15	2.7649	3.7705	2.5844	2.1515	3.2860	2.6706	1.1046	2.1407	2.4488	2.4658	4.0843	3.0480	3.9666	2.4596		3.6533	1.7721
H16	3.4580	4.3040	3.7765	3.8853	2.1649	1.0928	3.3420	2.0840	2.3326	4.9138	2.5021	4.1156	2.4631	1.7721	3.6533		4.1497
H17	3.4580	4.3040	3.7765	2.1649	3.8853	3.3420	1.0928	2.0840	2.3326	2.5021	4.9138	2.4631	4.1156	3.6533	1.7721	4.1497

picture of Piperidine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.019	C1	C4	H10	110.750
C1	C4	H12	109.724	C1	C5	C6	110.019
C1	C5	H11	110.750	C1	C5	H13	109.724
H2	C1	H3	106.874	H2	C1	C4	110.729
H2	C1	C5	110.729	H3	C1	C4	109.083
H3	C1	C5	109.083	C4	C1	C5	110.256
C4	C7	N8	109.023	C4	C7	H15	108.758
C4	C7	H17	110.507	C5	C6	N8	109.023
C5	C6	H14	108.758	C5	C6	H16	110.507
C6	C5	H11	109.996	C6	C5	H13	108.464
C6	N8	C7	110.837	C6	N8	H9	109.156
C7	C4	H10	109.996	C7	C4	H12	108.464
C7	N8	H9	109.156	N8	C6	H14	112.450
N8	C6	H16	108.607	N8	C7	H15	112.450
N8	C7	H17	108.607	H10	C4	H12	107.830
H11	C5	H13	107.830	H14	C6	H16	107.492
H15	C7	H17	107.492

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (NH axial)

Jump to S1C1

Energy calculated at MP2/6-31G(2df,p)

	hartrees
Energy at 0K	-251.229308
Energy at 298.15K	-251.243699
Nuclear repulsion energy	259.495745

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(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3552	3354	0.08
2	A'	3157	2982	61.44
3	A'	3151	2976	18.66
4	A'	3143	2968	15.93
5	A'	3090	2918	22.61
6	A'	3088	2917	30.13
7	A'	3086	2915	15.13
8	A'	1527	1442	2.33
9	A'	1511	1427	9.06
10	A'	1508	1424	3.58
11	A'	1411	1333	3.30
12	A'	1396	1319	1.76
13	A'	1356	1281	0.04
14	A'	1299	1227	8.93
15	A'	1208	1141	3.44
16	A'	1072	1013	0.62
17	A'	1037	979	8.55
18	A'	946	894	10.82
19	A'	881	832	40.39
20	A'	842	795	0.16
21	A'	796	752	84.52
22	A'	554	523	1.37
23	A'	432	408	0.95
24	A'	402	379	4.95
25	A'	245	232	4.44
26	A"	3154	2979	8.22
27	A"	3144	2969	49.62
28	A"	3087	2916	4.00
29	A"	3084	2913	41.80
30	A"	1510	1426	5.24
31	A"	1506	1422	0.36
32	A"	1486	1403	8.04
33	A"	1395	1317	0.57
34	A"	1385	1308	1.99
35	A"	1360	1284	0.93
36	A"	1315	1242	0.65
37	A"	1236	1167	14.34
38	A"	1162	1098	13.21
39	A"	1130	1067	1.93
40	A"	1087	1027	3.32
41	A"	959	906	4.87
42	A"	901	851	0.15
43	A"	819	773	0.05
44	A"	452	427	0.87
45	A"	244	230	0.02

Unscaled Zero Point Vibrational Energy (zpe) 35551.0 cm^-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 33577.9 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(2df,p)

A	B	C
0.15139	0.14744	0.08537

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

Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.658	1.310	0.000
H2	0.621	2.402	0.000
H3	1.717	1.028	0.000
C4	-0.010	0.744	1.254
C5	-0.010	0.744	-1.254
C6	-0.010	-0.786	-1.205
C7	-0.010	-0.786	1.205
N8	-0.623	-1.342	0.000
H9	-1.609	-1.094	0.000
H10	0.499	1.094	2.157
H11	0.499	1.094	-2.157
H12	-1.045	1.100	1.309
H13	-1.045	1.100	-1.309
H14	1.025	-1.146	-1.240
H15	1.025	-1.146	1.240
H16	-0.521	-1.202	-2.077
H17	-0.521	-1.202	2.077

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0930	1.0961	1.5290	1.5290	2.5081	2.5081	2.9451	3.3043	2.1741	2.1741	2.1583	2.1583	2.7761	2.7761	3.4661	3.4661
H2	1.0930		1.7577	2.1725	2.1725	3.4662	3.4662	3.9457	4.1474	2.5261	2.5261	2.4874	2.4874	3.7808	3.7808	4.3140	4.3140
H3	1.0961	1.7577		2.1528	2.1528	2.7792	2.7792	3.3305	3.9453	2.4786	2.4786	3.0575	3.0575	2.5971	2.5971	3.7811	3.7811
C4	1.5290	2.1725	2.1528		2.5077	2.8963	1.5307	2.5101	2.7404	1.0942	3.4667	1.0961	2.7872	3.2963	2.1552	3.8914	2.1742
C5	1.5290	2.1725	2.1528	2.5077		1.5307	2.8963	2.5101	2.7404	3.4667	1.0942	2.7872	1.0961	2.1552	3.2963	2.1742	3.8914
C6	2.5081	3.4662	2.7792	2.8963	1.5307		2.4108	1.4623	2.0261	3.8859	2.1675	3.3093	2.1537	1.0963	2.6800	1.0930	3.3479
C7	2.5081	3.4662	2.7792	1.5307	2.8963	2.4108		1.4623	2.0261	2.1675	3.8859	2.1537	3.3093	2.6800	1.0963	3.3479	1.0930
N8	2.9451	3.9457	3.3305	2.5101	2.5101	1.4623	1.4623		1.0164	3.4419	3.4419	2.8029	2.8029	2.0717	2.0717	2.0840	2.0840
H9	3.3043	4.1474	3.9453	2.7404	2.7404	2.0261	2.0261	1.0164		3.7263	3.7263	2.6169	2.6169	2.9115	2.9115	2.3466	2.3466
H10	2.1741	2.5261	2.4786	1.0942	3.4667	3.8859	2.1675	3.4419	3.7263		4.3149	1.7613	3.7949	4.1038	2.4773	4.9236	2.5137
H11	2.1741	2.5261	2.4786	3.4667	1.0942	2.1675	3.8859	3.4419	3.7263	4.3149		3.7949	1.7613	2.4773	4.1038	2.5137	4.9236
H12	2.1583	2.4874	3.0575	1.0961	2.7872	3.3093	2.1537	2.8029	2.6169	1.7613	3.7949		2.6187	3.9789	3.0554	4.1279	2.4824
H13	2.1583	2.4874	3.0575	2.7872	1.0961	2.1537	3.3093	2.8029	2.6169	3.7949	1.7613	2.6187		3.0554	3.9789	2.4824	4.1279
H14	2.7761	3.7808	2.5971	3.2963	2.1552	1.0963	2.6800	2.0717	2.9115	4.1038	2.4773	3.9789	3.0554		2.4807	1.7591	3.6604
H15	2.7761	3.7808	2.5971	2.1552	3.2963	2.6800	1.0963	2.0717	2.9115	2.4773	4.1038	3.0554	3.9789	2.4807		3.6604	1.7591
H16	3.4661	4.3140	3.7811	3.8914	2.1742	1.0930	3.3479	2.0840	2.3466	4.9236	2.5137	4.1279	2.4824	1.7591	3.6604		4.1537
H17	3.4661	4.3140	3.7811	2.1742	3.8914	3.3479	1.0930	2.0840	2.3466	2.5137	4.9236	2.4824	4.1279	3.6604	1.7591	4.1537

picture of Piperidine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.112	C1	C4	H10	110.858
C1	C4	H12	109.498	C1	C5	C6	110.112
C1	C5	H11	110.858	C1	C5	H13	109.498
H2	C1	H3	106.826	H2	C1	C4	110.806
H2	C1	C5	110.806	H3	C1	C4	109.068
H3	C1	C5	109.068	C4	C1	C5	110.178
C4	C7	N8	113.978	C4	C7	H15	109.134
C4	C7	H17	110.820	C5	C6	N8	113.978
C5	C6	H14	109.134	C5	C6	H16	110.820
C6	C5	H11	110.223	C6	C5	H13	109.028
C6	N8	C7	111.034	C6	N8	H9	108.299
C7	C4	H10	110.223	C7	C4	H12	109.028
C7	N8	H9	108.299	N8	C6	H14	107.266
N8	C6	H16	108.419	N8	C7	H15	107.266
N8	C7	H17	108.419	H10	C4	H12	107.053
H11	C5	H13	107.053	H14	C6	H16	106.934
H15	C7	H17	106.934

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₁N (Piperidine)

using model chemistry: MP2/6-31G(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: MP2/6-31G(2df,p)

States and conformations

Conformer 1 (NH equatorial)

Conformer 2 (NH axial)

All results from a given calculation for C₅H₁₁N (Piperidine)