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/TZVP

	hartrees
Energy at 0K	-251.195915
Energy at 298.15K	-251.210357
HF Energy	-250.269054
Nuclear repulsion energy	260.098422

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3554	3369	0.11
2	A'	3144	2980	62.57
3	A'	3130	2967	9.63
4	A'	3127	2964	48.55
5	A'	3082	2922	16.47
6	A'	3065	2906	28.45
7	A'	2971	2816	132.92
8	A'	1527	1448	2.72
9	A'	1508	1430	5.24
10	A'	1497	1419	7.29
11	A'	1447	1372	2.86
12	A'	1402	1329	0.31
13	A'	1335	1265	1.03
14	A'	1301	1233	2.17
15	A'	1189	1128	5.69
16	A'	1080	1023	6.70
17	A'	1069	1013	7.09
18	A'	927	879	1.92
19	A'	888	842	18.48
20	A'	844	800	0.58
21	A'	791	749	79.20
22	A'	548	520	17.75
23	A'	427	405	6.57
24	A'	408	387	1.03
25	A'	255	242	2.02
26	A"	3139	2976	13.04
27	A"	3129	2966	65.78
28	A"	3082	2922	31.84
29	A"	2970	2815	26.92
30	A"	1515	1436	0.11
31	A"	1493	1415	0.23
32	A"	1481	1404	4.09
33	A"	1401	1328	1.14
34	A"	1376	1304	16.08
35	A"	1362	1291	13.17
36	A"	1309	1241	1.94
37	A"	1200	1138	8.21
38	A"	1184	1122	2.36
39	A"	1162	1102	11.26
40	A"	1085	1029	2.92
41	A"	992	941	0.44
42	A"	902	855	0.17
43	A"	825	782	0.46
44	A"	440	417	0.88
45	A"	258	245	0.34

Unscaled Zero Point Vibrational Energy (zpe) 35411.5 cm^-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 33566.6 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/TZVP

A	B	C
0.15264	0.14921	0.08574

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

Geometric Data calculated at MP2/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.647	1.317	0.000
H2	0.597	2.408	0.000
H3	1.708	1.044	0.000
C4	-0.014	0.747	1.253
C5	-0.014	0.747	-1.253
C6	-0.014	-0.774	-1.204
C7	-0.014	-0.774	1.204
N8	-0.713	-1.218	0.000
H9	-0.778	-2.231	0.000
H10	0.504	1.089	2.153
H11	0.504	1.089	-2.153
H12	-1.050	1.091	1.312
H13	-1.050	1.091	-1.312
H14	1.031	-1.130	-1.230
H15	1.031	-1.130	1.230
H16	-0.527	-1.184	-2.076
H17	-0.527	-1.184	2.076

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0923	1.0957	1.5268	1.5268	2.5017	2.5017	2.8767	3.8230	2.1693	2.1693	2.1568	2.1568	2.7657	2.7657	3.4557	3.4557
H2	1.0923		1.7587	2.1685	2.1685	3.4569	3.4569	3.8559	4.8385	2.5264	2.5264	2.4841	2.4841	3.7710	3.7710	4.2986	4.2986
H3	1.0957	1.7587		2.1501	2.1501	2.7785	2.7785	3.3133	4.1114	2.4665	2.4665	3.0545	3.0545	2.5883	2.5883	3.7773	3.7773
C4	1.5268	2.1685	2.1501		2.5064	2.8901	1.5222	2.4336	3.3201	1.0927	3.4618	1.0932	2.7882	3.2837	2.1488	3.8829	2.1612
C5	1.5268	2.1685	2.1501	2.5064		1.5222	2.8901	2.4336	3.3201	3.4618	1.0927	2.7882	1.0932	2.1488	3.2837	2.1612	3.8829
C6	2.5017	3.4569	2.7785	2.8901	1.5222		2.4081	1.4613	2.0384	3.8737	2.1537	3.2993	2.1364	1.1041	2.6725	1.0914	3.3450
C7	2.5017	3.4569	2.7785	1.5222	2.8901	2.4081		1.4613	2.0384	2.1537	3.8737	2.1364	3.2993	2.6725	1.1041	3.3450	1.0914
N8	2.8767	3.8559	3.3133	2.4336	2.4336	1.4613	1.4613		1.0146	3.3819	3.3819	2.6777	2.6777	2.1355	2.1355	2.0845	2.0845
H9	3.8230	4.8385	4.1114	3.3201	3.3201	2.0384	2.0384	1.0146		4.1590	4.1590	3.5822	3.5822	2.4484	2.4484	2.3383	2.3383
H10	2.1693	2.5264	2.4665	1.0927	3.4618	3.8737	2.1537	3.3819	4.1590		4.3051	1.7667	3.7976	4.0795	2.4603	4.9101	2.4971
H11	2.1693	2.5264	2.4665	3.4618	1.0927	2.1537	3.8737	3.3819	4.1590	4.3051		3.7976	1.7667	2.4603	4.0795	2.4971	4.9101
H12	2.1568	2.4841	3.0545	1.0932	2.7882	3.2993	2.1364	2.6777	3.5822	1.7667	3.7976		2.6249	3.9658	3.0449	4.1149	2.4565
H13	2.1568	2.4841	3.0545	2.7882	1.0932	2.1364	3.2993	2.6777	3.5822	3.7976	1.7667	2.6249		3.0449	3.9658	2.4565	4.1149
H14	2.7657	3.7710	2.5883	3.2837	2.1488	1.1041	2.6725	2.1355	2.4484	4.0795	2.4603	3.9658	3.0449		2.4598	1.7732	3.6547
H15	2.7657	3.7710	2.5883	2.1488	3.2837	2.6725	1.1041	2.1355	2.4484	2.4603	4.0795	3.0449	3.9658	2.4598		3.6547	1.7732
H16	3.4557	4.2986	3.7773	3.8829	2.1612	1.0914	3.3450	2.0845	2.3383	4.9101	2.4971	4.1149	2.4565	1.7732	3.6547		4.1518
H17	3.4557	4.2986	3.7773	2.1612	3.8829	3.3450	1.0914	2.0845	2.3383	2.4971	4.9101	2.4565	4.1149	3.6547	1.7732	4.1518

picture of Piperidine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.268	C1	C4	H10	110.719
C1	C4	H12	109.700	C1	C5	C6	110.268
C1	C5	H11	110.719	C1	C5	H13	109.700
H2	C1	H3	106.990	H2	C1	C4	110.688
H2	C1	C5	110.688	H3	C1	C4	109.032
H3	C1	C5	109.032	C4	C1	C5	110.325
C4	C7	N8	109.295	C4	C7	H15	108.765
C4	C7	H17	110.478	C5	C6	N8	109.295
C5	C6	H14	108.765	C5	C6	H16	110.478
C6	C5	H11	109.812	C6	C5	H13	108.430
C6	N8	C7	110.966	C6	N8	H9	109.512
C7	C4	H10	109.812	C7	C4	H12	108.430
C7	N8	H9	109.512	N8	C6	H14	111.944
N8	C6	H16	108.620	N8	C7	H15	111.944
N8	C7	H17	108.620	H10	C4	H12	107.848
H11	C5	H13	107.848	H14	C6	H16	107.732
H15	C7	H17	107.732

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (NH axial)

Jump to S1C1

Energy calculated at MP2/TZVP

	hartrees
Energy at 0K	-251.194633
Energy at 298.15K	-251.209015
HF Energy	-250.267924
Nuclear repulsion energy	259.576089

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3532	3348	0.28
2	A'	3138	2975	64.74
3	A'	3130	2967	38.10
4	A'	3121	2958	35.60
5	A'	3069	2909	52.85
6	A'	3065	2906	19.01
7	A'	3062	2902	18.34
8	A'	1516	1437	2.64
9	A'	1502	1424	6.82
10	A'	1498	1420	6.39
11	A'	1420	1346	5.11
12	A'	1402	1329	1.44
13	A'	1360	1289	0.16
14	A'	1300	1232	8.22
15	A'	1212	1149	2.70
16	A'	1069	1013	1.03
17	A'	1035	981	8.44
18	A'	941	892	10.31
19	A'	877	831	34.00
20	A'	836	792	0.52
21	A'	787	746	97.43
22	A'	554	525	3.50
23	A'	432	409	0.66
24	A'	393	373	5.87
25	A'	241	229	5.05
26	A"	3137	2973	25.55
27	A"	3121	2958	61.49
28	A"	3067	2907	7.50
29	A"	3060	2901	43.41
30	A"	1503	1425	3.85
31	A"	1497	1419	3.40
32	A"	1483	1406	9.03
33	A"	1405	1332	0.66
34	A"	1389	1317	0.99
35	A"	1364	1293	0.95
36	A"	1316	1247	0.38
37	A"	1235	1171	13.19
38	A"	1152	1092	15.98
39	A"	1136	1077	0.82
40	A"	1086	1030	4.47
41	A"	963	913	3.67
42	A"	894	848	0.02
43	A"	814	771	0.07
44	A"	447	424	0.85
45	A"	243	230	0.11

Unscaled Zero Point Vibrational Energy (zpe) 35401.0 cm^-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 33556.7 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/TZVP

A	B	C
0.15131	0.14771	0.08534

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

Geometric Data calculated at MP2/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.650	1.311	0.000
H2	0.596	2.402	0.000
H3	1.712	1.042	0.000
C4	-0.010	0.744	1.255
C5	-0.010	0.744	-1.255
C6	-0.010	-0.784	-1.209
C7	-0.010	-0.784	1.209
N8	-0.608	-1.342	0.000
H9	-1.606	-1.154	0.000
H10	0.507	1.094	2.153
H11	0.507	1.094	-2.153
H12	-1.044	1.100	1.315
H13	-1.044	1.100	-1.315
H14	1.023	-1.143	-1.261
H15	1.023	-1.143	1.261
H16	-0.535	-1.194	-2.074
H17	-0.535	-1.194	2.074

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0922	1.0955	1.5271	1.5271	2.5075	2.5075	2.9366	3.3416	2.1686	2.1686	2.1557	2.1557	2.7849	2.7849	3.4615	3.4615
H2	1.0922		1.7595	2.1657	2.1657	3.4612	3.4612	3.9330	4.1824	2.5208	2.5208	2.4731	2.4731	3.7874	3.7874	4.3025	4.3025
H3	1.0955	1.7595		2.1516	2.1516	2.7861	2.7861	3.3269	3.9787	2.4679	2.4679	3.0549	3.0549	2.6157	2.6157	3.7883	3.7883
C4	1.5271	2.1657	2.1516		2.5093	2.8989	1.5290	2.5068	2.7790	1.0938	3.4642	1.0954	2.7931	3.3108	2.1521	3.8871	2.1687
C5	1.5271	2.1657	2.1516	2.5093		1.5290	2.8989	2.5068	2.7790	3.4642	1.0938	2.7931	1.0954	2.1521	3.3108	2.1687	3.8871
C6	2.5075	3.4612	2.7861	2.8989	1.5290		2.4174	1.4594	2.0354	3.8851	2.1646	3.3152	2.1520	1.0954	2.7014	1.0917	3.3492
C7	2.5075	3.4612	2.7861	1.5290	2.8989	2.4174		1.4594	2.0354	2.1646	3.8851	2.1520	3.3152	2.7014	1.0954	3.3492	1.0917
N8	2.9366	3.9330	3.3269	2.5068	2.5068	1.4594	1.4594		1.0149	3.4368	3.4368	2.8080	2.8080	2.0716	2.0716	2.0801	2.0801
H9	3.3416	4.1824	3.9787	2.7790	2.7790	2.0354	2.0354	1.0149		3.7617	3.7617	2.6695	2.6695	2.9157	2.9157	2.3338	2.3338
H10	2.1686	2.5208	2.4679	1.0938	3.4642	3.8851	2.1646	3.4368	3.7617		4.3058	1.7630	3.7994	4.1144	2.4632	4.9177	2.5153
H11	2.1686	2.5208	2.4679	3.4642	1.0938	2.1646	3.8851	3.4368	3.7617	4.3058		3.7994	1.7630	2.4632	4.1144	2.5153	4.9177
H12	2.1557	2.4731	3.0549	1.0954	2.7931	3.3152	2.1520	2.8080	2.6695	1.7630	3.7994		2.6307	3.9935	3.0516	4.1240	2.4693
H13	2.1557	2.4731	3.0549	2.7931	1.0954	2.1520	3.3152	2.8080	2.6695	3.7994	1.7630	2.6307		3.0516	3.9935	2.4693	4.1240
H14	2.7849	3.7874	2.6157	3.3108	2.1521	1.0954	2.7014	2.0716	2.9157	4.1144	2.4632	3.9935	3.0516		2.5224	1.7582	3.6813
H15	2.7849	3.7874	2.6157	2.1521	3.3108	2.7014	1.0954	2.0716	2.9157	2.4632	4.1144	3.0516	3.9935	2.5224		3.6813	1.7582
H16	3.4615	4.3025	3.7883	3.8871	2.1687	1.0917	3.3492	2.0801	2.3338	4.9177	2.5153	4.1240	2.4693	1.7582	3.6813		4.1471
H17	3.4615	4.3025	3.7883	2.1687	3.8871	3.3492	1.0917	2.0801	2.3338	2.5153	4.9177	2.4693	4.1240	3.6813	1.7582	4.1471

picture of Piperidine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.271	C1	C4	H10	110.583
C1	C4	H12	109.466	C1	C5	C6	110.271
C1	C5	H11	110.583	C1	C5	H13	109.466
H2	C1	H3	107.077	H2	C1	C4	110.448
H2	C1	C5	110.448	H3	C1	C4	109.148
H3	C1	C5	109.148	C4	C1	C5	110.492
C4	C7	N8	114.018	C4	C7	H15	109.062
C4	C7	H17	110.586	C5	C6	N8	114.018
C5	C6	H14	109.062	C5	C6	H16	110.586
C6	C5	H11	110.129	C6	C5	H13	109.053
C6	N8	C7	111.831	C6	N8	H9	109.380
C7	C4	H10	110.129	C7	C4	H12	109.053
C7	N8	H9	109.380	N8	C6	H14	107.505
N8	C6	H16	108.388	N8	C7	H15	107.505
N8	C7	H17	108.388	H10	C4	H12	107.274
H11	C5	H13	107.274	H14	C6	H16	107.009
H15	C7	H17	107.009

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₁N (Piperidine)

using model chemistry: MP2/TZVP

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/TZVP

States and conformations

Conformer 1 (NH equatorial)

Conformer 2 (NH axial)

All results from a given calculation for C₅H₁₁N (Piperidine)