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 MP3=FULL/6-31G*

	hartrees
Energy at 0K	-251.081388
Energy at 298.15K	-251.095900
HF Energy	-250.187490
Nuclear repulsion energy	259.313625

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 MP3=FULL/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3555	3336	0.55
2	A'	3153	2958	66.95
3	A'	3138	2945	6.48
4	A'	3135	2942	52.32
5	A'	3100	2909	12.00
6	A'	3081	2891	25.56
7	A'	2993	2808	115.98
8	A'	1577	1480	3.03
9	A'	1559	1463	5.81
10	A'	1549	1454	6.97
11	A'	1481	1389	3.54
12	A'	1433	1345	0.02
13	A'	1355	1271	0.34
14	A'	1330	1248	3.47
15	A'	1216	1141	6.60
16	A'	1103	1035	12.70
17	A'	1089	1022	3.44
18	A'	945	887	3.85
19	A'	910	854	18.73
20	A'	858	805	1.51
21	A'	821	771	74.89
22	A'	563	529	20.01
23	A'	442	415	7.93
24	A'	418	392	1.43
25	A'	256	240	1.87
26	A"	3148	2953	11.02
27	A"	3136	2942	72.66
28	A"	3100	2909	26.55
29	A"	2989	2805	19.44
30	A"	1566	1469	0.42
31	A"	1542	1447	0.82
32	A"	1530	1436	5.71
33	A"	1438	1349	0.30
34	A"	1414	1327	23.79
35	A"	1395	1309	9.69
36	A"	1335	1252	2.17
37	A"	1225	1149	7.24
38	A"	1207	1133	7.10
39	A"	1192	1118	5.01
40	A"	1104	1036	2.25
41	A"	1013	951	0.70
42	A"	917	861	0.20
43	A"	849	797	0.26
44	A"	460	431	0.93
45	A"	260	244	0.52

Unscaled Zero Point Vibrational Energy (zpe) 35939.4 cm^-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 33722.0 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 MP3=FULL/6-31G*

A	B	C
0.15153	0.14849	0.08513

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

Geometric Data calculated at MP3=FULL/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.638	1.325	0.000
H2	0.570	2.419	0.000
H3	1.708	1.073	0.000
C4	-0.013	0.748	1.260
C5	-0.013	0.748	-1.260
C6	-0.013	-0.778	-1.210
C7	-0.013	-0.778	1.210
N8	-0.701	-1.223	0.000
H9	-0.779	-2.236	0.000
H10	0.513	1.091	2.158
H11	0.513	1.091	-2.158
H12	-1.052	1.093	1.329
H13	-1.052	1.093	-1.329
H14	1.033	-1.138	-1.262
H15	1.033	-1.138	1.262
H16	-0.544	-1.184	-2.078
H17	-0.544	-1.184	2.078

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0960	1.0988	1.5315	1.5315	2.5126	2.5126	2.8787	3.8329	2.1744	2.1744	2.1626	2.1626	2.7954	2.7954	3.4660	3.4660
H2	1.0960		1.7629	2.1729	2.1729	3.4680	3.4680	3.8574	4.8466	2.5345	2.5345	2.4808	2.4808	3.8023	3.8023	4.3061	4.3061
H3	1.0988	1.7629		2.1577	2.1577	2.8023	2.8023	3.3274	4.1390	2.4669	2.4669	3.0630	3.0630	2.6334	2.6334	3.8055	3.8055
C4	1.5315	2.1729	2.1577		2.5196	2.9029	1.5267	2.4377	3.3279	1.0965	3.4752	1.0964	2.8105	3.3180	2.1559	3.8929	2.1640
C5	1.5315	2.1729	2.1577	2.5196		1.5267	2.9029	2.4377	3.3279	3.4752	1.0965	2.8105	1.0964	2.1559	3.3180	2.1640	3.8929
C6	2.5126	3.4680	2.8023	2.9029	1.5267		2.4195	1.4607	2.0431	3.8878	2.1615	3.3203	2.1432	1.1073	2.7083	1.0954	3.3551
C7	2.5126	3.4680	2.8023	1.5267	2.9029	2.4195		1.4607	2.0431	2.1615	3.8878	2.1432	3.3203	2.7083	1.1073	3.3551	1.0954
N8	2.8787	3.8574	3.3274	2.4377	2.4377	1.4607	1.4607		1.0160	3.3892	3.3892	2.6930	2.6930	2.1461	2.1461	2.0845	2.0845
H9	3.8329	4.8466	4.1390	3.3279	3.3279	2.0431	2.0431	1.0160		4.1710	4.1710	3.5947	3.5947	2.4660	2.4660	2.3410	2.3410
H10	2.1744	2.5345	2.4669	1.0965	3.4752	3.8878	2.1615	3.3892	4.1710		4.3162	1.7707	3.8220	4.1156	2.4578	4.9235	2.5102
H11	2.1744	2.5345	2.4669	3.4752	1.0965	2.1615	3.8878	3.3892	4.1710	4.3162		3.8220	1.7707	2.4578	4.1156	2.5102	4.9235
H12	2.1626	2.4808	3.0630	1.0964	2.8105	3.3203	2.1432	2.6930	3.5947	1.7707	3.8220		2.6580	4.0043	3.0534	4.1294	2.4504
H13	2.1626	2.4808	3.0630	2.8105	1.0964	2.1432	3.3203	2.6930	3.5947	3.8220	1.7707	2.6580		3.0534	4.0043	2.4504	4.1294
H14	2.7954	3.8023	2.6334	3.3180	2.1559	1.1073	2.7083	2.1461	2.4660	4.1156	2.4578	4.0043	3.0534		2.5248	1.7754	3.6941
H15	2.7954	3.8023	2.6334	2.1559	3.3180	2.7083	1.1073	2.1461	2.4660	2.4578	4.1156	3.0534	4.0043	2.5248		3.6941	1.7754
H16	3.4660	4.3061	3.8055	3.8929	2.1640	1.0954	3.3551	2.0845	2.3410	4.9235	2.5102	4.1294	2.4504	1.7754	3.6941		4.1564
H17	3.4660	4.3061	3.8055	2.1640	3.8929	3.3551	1.0954	2.0845	2.3410	2.5102	4.9235	2.4504	4.1294	3.6941	1.7754	4.1564

picture of Piperidine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.490	C1	C4	H10	110.570
C1	C4	H12	109.646	C1	C5	C6	110.490
C1	C5	H11	110.570	C1	C5	H13	109.646
H2	C1	H3	106.871	H2	C1	C4	110.476
H2	C1	C5	110.476	H3	C1	C4	109.120
H3	C1	C5	109.120	C4	C1	C5	110.683
C4	C7	N8	109.356	C4	C7	H15	108.824
C4	C7	H17	110.148	C5	C6	N8	109.356
C5	C6	H14	108.824	C5	C6	H16	110.148
C6	C5	H11	109.893	C6	C5	H13	108.468
C6	N8	C7	111.831	C6	N8	H9	109.856
C7	C4	H10	109.893	C7	C4	H12	108.468
C7	N8	H9	109.856	N8	C6	H14	112.649
N8	C6	H16	108.427	N8	C7	H15	112.649
N8	C7	H17	108.427	H10	C4	H12	107.705
H11	C5	H13	107.705	H14	C6	H16	107.411
H15	C7	H17	107.411

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (NH axial)

Jump to S1C1

Energy calculated at MP3=FULL/6-31G*

	hartrees
Energy at 0K	-251.080647
Energy at 298.15K	-251.095117
HF Energy	-250.186220
Nuclear repulsion energy	258.828833

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 MP3=FULL/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3520	3303	1.02
2	A'	3147	2952	62.07
3	A'	3137	2944	39.33
4	A'	3131	2938	35.67
5	A'	3089	2899	46.41
6	A'	3082	2892	22.25
7	A'	3078	2888	18.01
8	A'	1569	1472	2.58
9	A'	1554	1458	11.94
10	A'	1550	1454	2.23
11	A'	1446	1357	4.87
12	A'	1435	1346	0.60
13	A'	1382	1297	0.38
14	A'	1325	1243	10.27
15	A'	1240	1163	4.37
16	A'	1090	1022	0.85
17	A'	1054	989	10.00
18	A'	962	902	22.41
19	A'	898	843	41.22
20	A'	851	799	2.12
21	A'	820	769	84.33
22	A'	571	536	1.97
23	A'	448	420	1.01
24	A'	406	381	6.03
25	A'	251	235	4.89
26	A"	3144	2950	27.38
27	A"	3129	2936	61.28
28	A"	3086	2896	12.35
29	A"	3076	2887	25.10
30	A"	1552	1456	4.50
31	A"	1549	1453	4.18
32	A"	1532	1437	8.84
33	A"	1435	1347	0.22
34	A"	1422	1334	1.89
35	A"	1393	1307	1.21
36	A"	1339	1256	0.70
37	A"	1260	1182	12.59
38	A"	1184	1111	14.49
39	A"	1154	1083	1.72
40	A"	1103	1035	3.24
41	A"	982	921	5.16
42	A"	911	855	0.00
43	A"	836	784	0.07
44	A"	464	436	0.93
45	A"	248	233	0.04

Unscaled Zero Point Vibrational Energy (zpe) 35917.0 cm^-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 33700.9 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 MP3=FULL/6-31G*

A	B	C
0.15043	0.14687	0.08478

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

Geometric Data calculated at MP3=FULL/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.645	1.321	0.000
H2	0.581	2.415	0.000
H3	1.713	1.065	0.000
C4	-0.009	0.745	1.260
C5	-0.009	0.745	-1.260
C6	-0.009	-0.788	-1.212
C7	-0.009	-0.788	1.212
N8	-0.607	-1.346	0.000
H9	-1.606	-1.152	0.000
H10	0.510	1.097	2.160
H11	0.510	1.097	-2.160
H12	-1.047	1.101	1.327
H13	-1.047	1.101	-1.327
H14	1.026	-1.151	-1.267
H15	1.026	-1.151	1.267
H16	-0.537	-1.203	-2.079
H17	-0.537	-1.203	2.079

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0961	1.0989	1.5319	1.5319	2.5192	2.5192	2.9465	3.3445	2.1761	2.1761	2.1613	2.1613	2.8043	2.8043	3.4765	3.4765
H2	1.0961		1.7622	2.1739	2.1739	3.4756	3.4756	3.9447	4.1848	2.5317	2.5317	2.4776	2.4776	3.8112	3.8112	4.3196	4.3196
H3	1.0989	1.7622		2.1580	2.1580	2.8058	2.8058	3.3466	3.9923	2.4733	2.4733	3.0628	3.0628	2.6441	2.6441	3.8114	3.8114
C4	1.5319	2.1739	2.1580		2.5197	2.9090	1.5337	2.5135	2.7817	1.0973	3.4772	1.0990	2.8102	3.3246	2.1605	3.9008	2.1775
C5	1.5319	2.1739	2.1580	2.5197		1.5337	2.9090	2.5135	2.7817	3.4772	1.0973	2.8102	1.0990	2.1605	3.3246	2.1775	3.9008
C6	2.5192	3.4756	2.8058	2.9090	1.5337		2.4250	1.4625	2.0381	3.8986	2.1730	3.3310	2.1581	1.0986	2.7115	1.0956	3.3587
C7	2.5192	3.4756	2.8058	1.5337	2.9090	2.4250		1.4625	2.0381	2.1730	3.8986	2.1581	3.3310	2.7115	1.0986	3.3587	1.0956
N8	2.9465	3.9447	3.3466	2.5135	2.5135	1.4625	1.4625		1.0181	3.4474	3.4474	2.8185	2.8185	2.0762	2.0762	2.0847	2.0847
H9	3.3445	4.1848	3.9923	2.7817	2.7817	2.0381	2.0381	1.0181		3.7689	3.7689	2.6744	2.6744	2.9216	2.9216	2.3381	2.3381
H10	2.1761	2.5317	2.4733	1.0973	3.4772	3.8986	2.1730	3.4474	3.7689		4.3207	1.7650	3.8192	4.1317	2.4741	4.9348	2.5281
H11	2.1761	2.5317	2.4733	3.4772	1.0973	2.1730	3.8986	3.4474	3.7689	4.3207		3.8192	1.7650	2.4741	4.1317	2.5281	4.9348
H12	2.1613	2.4776	3.0628	1.0990	2.8102	3.3310	2.1581	2.8185	2.6744	1.7650	3.8192		2.6548	4.0126	3.0615	4.1433	2.4760
H13	2.1613	2.4776	3.0628	2.8102	1.0990	2.1581	3.3310	2.8185	2.6744	3.8192	1.7650	2.6548		3.0615	4.0126	2.4760	4.1433
H14	2.8043	3.8112	2.6441	3.3246	2.1605	1.0986	2.7115	2.0762	2.9216	4.1317	2.4741	4.0126	3.0615		2.5343	1.7617	3.6931
H15	2.8043	3.8112	2.6441	2.1605	3.3246	2.7115	1.0986	2.0762	2.9216	2.4741	4.1317	3.0615	4.0126	2.5343		3.6931	1.7617
H16	3.4765	4.3196	3.8114	3.9008	2.1775	1.0956	3.3587	2.0847	2.3381	4.9348	2.5281	4.1433	2.4760	1.7617	3.6931		4.1571
H17	3.4765	4.3196	3.8114	2.1775	3.9008	3.3587	1.0956	2.0847	2.3381	2.5281	4.9348	2.4760	4.1433	3.6931	1.7617	4.1571

picture of Piperidine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.523	C1	C4	H10	110.631
C1	C4	H12	109.368	C1	C5	C6	110.523
C1	C5	H11	110.631	C1	C5	H13	109.368
H2	C1	H3	106.806	H2	C1	C4	110.526
H2	C1	C5	110.526	H3	C1	C4	109.118
H3	C1	C5	109.118	C4	C1	C5	110.650
C4	C7	N8	114.027	C4	C7	H15	109.205
C4	C7	H17	110.725	C5	C6	N8	114.027
C5	C6	H14	109.205	C5	C6	H16	110.725
C6	C5	H11	110.265	C6	C5	H13	109.005
C6	N8	C7	111.999	C6	N8	H9	109.176
C7	C4	H10	110.265	C7	C4	H12	109.005
C7	N8	H9	109.176	N8	C6	H14	107.466
N8	C6	H16	108.307	N8	C7	H15	107.466
N8	C7	H17	108.307	H10	C4	H12	106.964
H11	C5	H13	106.964	H14	C6	H16	106.818
H15	C7	H17	106.818

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₁N (Piperidine)

using model chemistry: MP3=FULL/6-31G*

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: MP3=FULL/6-31G*

States and conformations

Conformer 1 (NH equatorial)

Conformer 2 (NH axial)

All results from a given calculation for C₅H₁₁N (Piperidine)