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/SDD

	hartrees
Energy at 0K	-250.648177
Energy at 298.15K	-250.662422
Nuclear repulsion energy	254.299516

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3501	3380	1.11
2	A'	3103	2995	103.72
3	A'	3090	2982	11.32
4	A'	3081	2974	59.82
5	A'	3034	2929	23.01
6	A'	3014	2909	38.33
7	A'	2927	2826	156.71
8	A'	1538	1484	6.06
9	A'	1519	1466	4.31
10	A'	1517	1464	8.33
11	A'	1437	1387	1.72
12	A'	1405	1356	1.12
13	A'	1316	1270	0.05
14	A'	1298	1253	2.16
15	A'	1201	1160	3.51
16	A'	1071	1034	13.05
17	A'	1058	1022	3.35
18	A'	905	873	10.09
19	A'	870	840	1.00
20	A'	810	782	2.43
21	A'	718	693	96.63
22	A'	536	518	34.92
23	A'	418	403	13.77
24	A'	374	361	1.88
25	A'	239	230	2.13
26	A"	3097	2989	6.16
27	A"	3086	2979	89.70
28	A"	3034	2928	57.03
29	A"	2926	2824	34.80
30	A"	1528	1475	0.06
31	A"	1507	1455	1.19
32	A"	1498	1446	4.87
33	A"	1402	1354	0.64
34	A"	1390	1341	0.34
35	A"	1366	1318	23.19
36	A"	1301	1255	1.95
37	A"	1196	1154	2.94
38	A"	1177	1137	7.22
39	A"	1123	1084	13.95
40	A"	1080	1042	4.85
41	A"	995	961	1.48
42	A"	876	846	1.40
43	A"	828	800	0.35
44	A"	443	428	1.01
45	A"	246	238	0.72

Unscaled Zero Point Vibrational Energy (zpe) 35037.3 cm^-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 33821.5 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/SDD

A	B	C
0.14473	0.14321	0.08178

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

Geometric Data calculated at MP2/SDD

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.676	1.336	0.000
H2	0.638	2.442	0.000
H3	1.745	1.036	0.000
C4	-0.014	0.767	1.284
C5	-0.014	0.767	-1.284
C6	-0.014	-0.791	-1.246
C7	-0.014	-0.791	1.246
N8	-0.724	-1.242	0.000
H9	-0.898	-2.253	0.000
H10	0.509	1.120	2.195
H11	0.509	1.120	-2.195
H12	-1.065	1.113	1.326
H13	-1.065	1.113	-1.326
H14	1.042	-1.157	-1.280
H15	1.042	-1.157	1.280
H16	-0.553	-1.203	-2.118
H17	-0.553	-1.203	2.118

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.1070	1.1103	1.5652	1.5652	2.5602	2.5602	2.9333	3.9191	2.2121	2.2121	2.1992	2.1992	2.8266	2.8266	3.5277	3.5277
H2	1.1070		1.7900	2.2096	2.2096	3.5263	3.5263	3.9278	4.9403	2.5658	2.5658	2.5345	2.5345	3.8419	3.8419	4.3811	4.3811
H3	1.1103	1.7900		2.1945	2.1945	2.8257	2.8257	3.3586	4.2189	2.5207	2.5207	3.1074	3.1074	2.6349	2.6349	3.8445	3.8445
C4	1.5652	2.2096	2.1945		2.5689	2.9718	1.5588	2.4877	3.3988	1.1080	3.5364	1.1068	2.8346	3.3757	2.1948	3.9686	2.2060
C5	1.5652	2.2096	2.1945	2.5689		1.5588	2.9718	2.4877	3.3988	3.5364	1.1080	2.8346	1.1068	2.1948	3.3757	2.2060	3.9686
C6	2.5602	3.5263	2.8257	2.9718	1.5588		2.4919	1.5029	2.1142	3.9711	2.1975	3.3678	2.1762	1.1179	2.7624	1.1051	3.4320
C7	2.5602	3.5263	2.8257	1.5588	2.9718	2.4919		1.5029	2.1142	2.1975	3.9711	2.1762	3.3678	2.7624	1.1179	3.4320	1.1051
N8	2.9333	3.9278	3.3586	2.4877	2.4877	1.5029	1.5029		1.0263	3.4521	3.4521	2.7235	2.7235	2.1823	2.1823	2.1255	2.1255
H9	3.9191	4.9403	4.2189	3.3988	3.3988	2.1142	2.1142	1.0263		4.2635	4.2635	3.6215	3.6215	2.5692	2.5692	2.3894	2.3894
H10	2.2121	2.5658	2.5207	1.1080	3.5364	3.9711	2.1975	3.4521	4.2635		4.3904	1.7977	3.8563	4.1894	2.5116	5.0131	2.5556
H11	2.2121	2.5658	2.5207	3.5364	1.1080	2.1975	3.9711	3.4521	4.2635	4.3904		3.8563	1.7977	2.5116	4.1894	2.5556	5.0131
H12	2.1992	2.5345	3.1074	1.1068	2.8346	3.3678	2.1762	2.7235	3.6215	1.7977	3.8563		2.6510	4.0473	3.0970	4.1814	2.5005
H13	2.1992	2.5345	3.1074	2.8346	1.1068	2.1762	3.3678	2.7235	3.6215	3.8563	1.7977	2.6510		3.0970	4.0473	2.5005	4.1814
H14	2.8266	3.8419	2.6349	3.3757	2.1948	1.1179	2.7624	2.1823	2.5692	4.1894	2.5116	4.0473	3.0970		2.5608	1.8023	3.7546
H15	2.8266	3.8419	2.6349	2.1948	3.3757	2.7624	1.1179	2.1823	2.5692	2.5116	4.1894	3.0970	4.0473	2.5608		3.7546	1.8023
H16	3.5277	4.3811	3.8445	3.9686	2.2060	1.1051	3.4320	2.1255	2.3894	5.0131	2.5556	4.1814	2.5005	1.8023	3.7546		4.2366
H17	3.5277	4.3811	3.8445	2.2060	3.9686	3.4320	1.1051	2.1255	2.3894	2.5556	5.0131	2.5005	4.1814	3.7546	1.8023	4.2366

picture of Piperidine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.072	C1	C4	H10	110.519
C1	C4	H12	109.590	C1	C5	C6	110.072
C1	C5	H11	110.519	C1	C5	H13	109.590
H2	C1	H3	107.667	H2	C1	C4	110.379
H2	C1	C5	110.379	H3	C1	C4	109.031
H3	C1	C5	109.031	C4	C1	C5	110.294
C4	C7	N8	108.670	C4	C7	H15	109.051
C4	C7	H17	110.654	C5	C6	N8	108.670
C5	C6	H14	109.051	C5	C6	H16	110.654
C6	C5	H11	109.825	C6	C5	H13	108.260
C6	N8	C7	112.000	C6	N8	H9	112.047
C7	C4	H10	109.825	C7	C4	H12	108.260
C7	N8	H9	112.047	N8	C6	H14	111.919
N8	C6	H16	108.210	N8	C7	H15	111.919
N8	C7	H17	108.210	H10	C4	H12	108.527
H11	C5	H13	108.527	H14	C6	H16	108.342
H15	C7	H17	108.342

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (NH axial)

Jump to S1C1

Energy calculated at MP2/SDD

	hartrees
Energy at 0K	-250.646605
Energy at 298.15K	-250.660778
Nuclear repulsion energy	253.488056

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3481	3361	1.36
2	A'	3106	2998	80.89
3	A'	3085	2978	66.29
4	A'	3076	2969	45.01
5	A'	3031	2926	42.18
6	A'	3017	2912	30.24
7	A'	3012	2907	45.81
8	A'	1528	1475	6.23
9	A'	1518	1465	8.88
10	A'	1512	1460	4.20
11	A'	1410	1361	0.56
12	A'	1394	1345	2.16
13	A'	1343	1296	0.57
14	A'	1287	1242	6.49
15	A'	1225	1183	3.20
16	A'	1058	1021	2.91
17	A'	1017	982	5.42
18	A'	913	881	21.21
19	A'	854	824	11.91
20	A'	803	775	11.59
21	A'	703	679	145.71
22	A'	550	531	3.57
23	A'	427	412	1.79
24	A'	363	351	8.28
25	A'	226	218	8.09
26	A"	3103	2996	24.20
27	A"	3075	2968	70.97
28	A"	3029	2924	40.54
29	A"	3012	2907	40.40
30	A"	1515	1462	2.39
31	A"	1509	1456	5.36
32	A"	1494	1442	7.14
33	A"	1405	1356	0.03
34	A"	1386	1337	0.22
35	A"	1379	1332	2.24
36	A"	1307	1262	1.08
37	A"	1216	1174	12.30
38	A"	1130	1091	1.26
39	A"	1108	1069	11.17
40	A"	1080	1042	10.36
41	A"	964	931	6.68
42	A"	864	834	0.51
43	A"	814	786	0.05
44	A"	445	429	1.28
45	A"	229	221	0.01

Unscaled Zero Point Vibrational Energy (zpe) 34999.0 cm^-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 33784.5 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/SDD

A	B	C
0.14350	0.14104	0.08107

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

Geometric Data calculated at MP2/SDD

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.672	1.340	0.000
H2	0.619	2.446	0.000
H3	1.744	1.054	0.000
C4	-0.009	0.766	1.289
C5	-0.009	0.766	-1.289
C6	-0.009	-0.802	-1.248
C7	-0.009	-0.802	1.248
N8	-0.631	-1.368	0.000
H9	-1.651	-1.232	0.000
H10	0.519	1.120	2.197
H11	0.519	1.120	-2.197
H12	-1.057	1.127	1.343
H13	-1.057	1.127	-1.343
H14	1.034	-1.171	-1.283
H15	1.034	-1.171	1.283
H16	-0.549	-1.221	-2.117
H17	-0.549	-1.221	2.117

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.1072	1.1101	1.5666	1.5666	2.5714	2.5714	3.0054	3.4655	2.2129	2.2129	2.1995	2.1995	2.8432	2.8432	3.5398	3.5398
H2	1.1072		1.7899	2.2090	2.2090	3.5363	3.5363	4.0140	4.3221	2.5677	2.5677	2.5207	2.5207	3.8603	3.8603	4.3924	4.3924
H3	1.1101	1.7899		2.1951	2.1951	2.8424	2.8424	3.3928	4.0930	2.5163	2.5163	3.1076	3.1076	2.6649	2.6649	3.8621	3.8621
C4	1.5666	2.2090	2.1951		2.5772	2.9821	1.5685	2.5690	2.8888	1.1085	3.5427	1.1100	2.8554	3.3843	2.1997	3.9792	2.2189
C5	1.5666	2.2090	2.1951	2.5772		1.5685	2.9821	2.5690	2.8888	3.5427	1.1085	2.8554	1.1100	2.1997	3.3843	2.2189	3.9792
C6	2.5714	3.5363	2.8424	2.9821	1.5685		2.4960	1.5049	2.1065	3.9801	2.2080	3.3960	2.1977	1.1072	2.7627	1.1051	3.4334
C7	2.5714	3.5363	2.8424	1.5685	2.9821	2.4960		1.5049	2.1065	2.2080	3.9801	2.1977	3.3960	2.7627	1.1072	3.4334	1.1051
N8	3.0054	4.0140	3.3928	2.5690	2.5690	1.5049	1.5049		1.0285	3.5128	3.5128	2.8651	2.8651	2.1121	2.1121	2.1234	2.1234
H9	3.4655	4.3221	4.0930	2.8888	2.8888	2.1065	2.1065	1.0285		3.8813	3.8813	2.7783	2.7783	2.9768	2.9768	2.3864	2.3864
H10	2.2129	2.5677	2.5163	1.1085	3.5427	3.9801	2.2080	3.5128	3.8813		4.3932	1.7923	3.8743	4.1983	2.5198	5.0226	2.5745
H11	2.2129	2.5677	2.5163	3.5427	1.1085	2.2080	3.9801	3.5128	3.8813	4.3932		3.8743	1.7923	2.5198	4.1983	2.5745	5.0226
H12	2.1995	2.5207	3.1076	1.1100	2.8554	3.3960	2.1977	2.8651	2.7783	1.7923	3.8743		2.6855	4.0683	3.1077	4.2118	2.5239
H13	2.1995	2.5207	3.1076	2.8554	1.1100	2.1977	3.3960	2.8651	2.7783	3.8743	1.7923	2.6855		3.1077	4.0683	2.5239	4.2118
H14	2.8432	3.8603	2.6649	3.3843	2.1997	1.1072	2.7627	2.1121	2.9768	4.1983	2.5198	4.0683	3.1077		2.5668	1.7900	3.7510
H15	2.8432	3.8603	2.6649	2.1997	3.3843	2.7627	1.1072	2.1121	2.9768	2.5198	4.1983	3.1077	4.0683	2.5668		3.7510	1.7900
H16	3.5398	4.3924	3.8621	3.9792	2.2189	1.1051	3.4334	2.1234	2.3864	5.0226	2.5745	4.2118	2.5239	1.7900	3.7510		4.2335
H17	3.5398	4.3924	3.8621	2.2189	3.9792	3.4334	1.1051	2.1234	2.3864	2.5745	5.0226	2.5239	4.2118	3.7510	1.7900	4.2335

picture of Piperidine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.207	C1	C4	H10	110.457
C1	C4	H12	109.334	C1	C5	C6	110.207
C1	C5	H11	110.457	C1	C5	H13	109.334
H2	C1	H3	107.651	H2	C1	C4	110.230
H2	C1	C5	110.230	H3	C1	C4	108.989
H3	C1	C5	108.989	C4	C1	C5	110.682
C4	C7	N8	113.401	C4	C7	H15	109.378
C4	C7	H17	110.995	C5	C6	N8	113.401
C5	C6	H14	109.378	C5	C6	H16	110.995
C6	C5	H11	109.947	C6	C5	H13	109.067
C6	N8	C7	112.056	C6	N8	H9	111.107
C7	C4	H10	109.947	C7	C4	H12	109.067
C7	N8	H9	111.107	N8	C6	H14	106.928
N8	C6	H16	107.912	N8	C7	H15	106.928
N8	C7	H17	107.912	H10	C4	H12	107.780
H11	C5	H13	107.780	H14	C6	H16	108.014
H15	C7	H17	108.014

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₁N (Piperidine)

using model chemistry: MP2/SDD

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/SDD

States and conformations

Conformer 1 (NH equatorial)

Conformer 2 (NH axial)

All results from a given calculation for C₅H₁₁N (Piperidine)