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 B3LYP/CEP-31G*

	hartrees
Energy at 0K	-44.764929
Energy at 298.15K	-44.779135
Nuclear repulsion energy	143.847701

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 B3LYP/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3496	3376	3.02
2	A'	3093	2987	152.42
3	A'	3069	2964	11.60
4	A'	3063	2958	74.96
5	A'	3037	2933	20.82
6	A'	3020	2916	38.31
7	A'	2926	2826	179.45
8	A'	1509	1457	2.78
9	A'	1495	1444	5.98
10	A'	1481	1430	9.31
11	A'	1420	1372	3.65
12	A'	1373	1325	0.13
13	A'	1303	1258	0.19
14	A'	1276	1232	2.91
15	A'	1152	1113	5.44
16	A'	1057	1021	13.43
17	A'	1040	1004	7.21
18	A'	901	870	3.05
19	A'	858	829	18.82
20	A'	813	785	1.30
21	A'	781	754	63.24
22	A'	530	512	19.80
23	A'	423	409	5.91
24	A'	391	378	1.18
25	A'	242	234	1.53
26	A"	3085	2979	9.88
27	A"	3062	2957	132.06
28	A"	3036	2932	45.75
29	A"	2921	2821	36.67
30	A"	1497	1445	0.26
31	A"	1479	1428	0.02
32	A"	1469	1419	4.39
33	A"	1377	1330	0.00
34	A"	1353	1307	27.06
35	A"	1337	1291	5.89
36	A"	1282	1238	2.99
37	A"	1172	1132	4.47
38	A"	1154	1115	3.54
39	A"	1131	1092	14.88
40	A"	1053	1017	2.93
41	A"	959	926	2.41
42	A"	874	844	0.58
43	A"	801	773	0.06
44	A"	436	421	0.95
45	A"	239	231	0.66

Unscaled Zero Point Vibrational Energy (zpe) 34732.3 cm^-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 33541.0 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 B3LYP/CEP-31G*

A	B	C
0.14831	0.14464	0.08306

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

Geometric Data calculated at B3LYP/CEP-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.643	1.345	0.000
H2	0.574	2.448	0.000
H3	1.720	1.090	0.000
C4	-0.021	0.761	1.273
C5	-0.021	0.761	-1.273
C6	-0.021	-0.785	-1.222
C7	-0.021	-0.785	1.222
N8	-0.724	-1.240	0.000
H9	-0.757	-2.264	0.000
H10	0.509	1.103	2.180
H11	0.509	1.103	-2.180
H12	-1.067	1.111	1.341
H13	-1.067	1.111	-1.341
H14	1.033	-1.148	-1.263
H15	1.033	-1.148	1.263
H16	-0.549	-1.195	-2.101
H17	-0.549	-1.195	2.101

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.1048	1.1073	1.5502	1.5502	2.5442	2.5442	2.9244	3.8712	2.1977	2.1977	2.1857	2.1857	2.8220	2.8220	3.5056	3.5056
H2	1.1048		1.7770	2.1958	2.1958	3.5073	3.5073	3.9099	4.8963	2.5626	2.5626	2.5060	2.5060	3.8388	3.8388	4.3530	4.3530
H3	1.1073	1.7770		2.1821	2.1821	2.8358	2.8358	3.3768	4.1695	2.4940	2.4940	3.0932	3.0932	2.6598	2.6598	3.8451	3.8451
C4	1.5502	2.1958	2.1821		2.5458	2.9348	1.5468	2.4733	3.3630	1.1053	3.5103	1.1048	2.8373	3.3443	2.1807	3.9354	2.1886
C5	1.5502	2.1958	2.1821	2.5458		1.5468	2.9348	2.4733	3.3630	3.5103	1.1053	2.8373	1.1048	2.1807	3.3443	2.1886	3.9354
C6	2.5442	3.5073	2.8358	2.9348	1.5468		2.4436	1.4810	2.0544	3.9268	2.1828	3.3554	2.1686	1.1160	2.7233	1.1043	3.3894
C7	2.5442	3.5073	2.8358	1.5468	2.9348	2.4436		1.4810	2.0544	2.1828	3.9268	2.1686	3.3554	2.7233	1.1160	3.3894	1.1043
N8	2.9244	3.9099	3.3768	2.4733	2.4733	1.4810	1.4810		1.0243	3.4297	3.4297	2.7286	2.7286	2.1657	2.1657	2.1089	2.1089
H9	3.8712	4.8963	4.1695	3.3630	3.3630	2.0544	2.0544	1.0243		4.2061	4.2061	3.6450	3.6450	2.4585	2.4585	2.3665	2.3665
H10	2.1977	2.5626	2.4940	1.1053	3.5103	3.9268	2.1828	3.4297	4.2061		4.3603	1.7853	3.8582	4.1466	2.4865	4.9729	2.5311
H11	2.1977	2.5626	2.4940	3.5103	1.1053	2.1828	3.9268	3.4297	4.2061	4.3603		3.8582	1.7853	2.4865	4.1466	2.5311	4.9729
H12	2.1857	2.5060	3.0932	1.1048	2.8373	3.3554	2.1686	2.7286	3.6450	1.7853	3.8582		2.6829	4.0367	3.0854	4.1759	2.4827
H13	2.1857	2.5060	3.0932	2.8373	1.1048	2.1686	3.3554	2.7286	3.6450	3.8582	1.7853	2.6829		3.0854	4.0367	2.4827	4.1759
H14	2.8220	3.8388	2.6598	3.3443	2.1807	1.1160	2.7233	2.1657	2.4585	4.1466	2.4865	4.0367	3.0854		2.5254	1.7911	3.7176
H15	2.8220	3.8388	2.6598	2.1807	3.3443	2.7233	1.1160	2.1657	2.4585	2.4865	4.1466	3.0854	4.0367	2.5254		3.7176	1.7911
H16	3.5056	4.3530	3.8451	3.9354	2.1886	1.1043	3.3894	2.1089	2.3665	4.9729	2.5311	4.1759	2.4827	1.7911	3.7176		4.2022
H17	3.5056	4.3530	3.8451	2.1886	3.9354	3.3894	1.1043	2.1089	2.3665	2.5311	4.9729	2.4827	4.1759	3.7176	1.7911	4.2022

picture of Piperidine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.477	C1	C4	H10	110.588
C1	C4	H12	109.685	C1	C5	C6	110.477
C1	C5	H11	110.588	C1	C5	H13	109.685
H2	C1	H3	106.898	H2	C1	C4	110.475
H2	C1	C5	110.475	H3	C1	C4	109.261
H3	C1	C5	109.261	C4	C1	C5	110.393
C4	C7	N8	109.528	C4	C7	H15	108.889
C4	C7	H17	110.169	C5	C6	N8	109.528
C5	C6	H14	108.889	C5	C6	H16	110.169
C6	C5	H11	109.661	C6	C5	H13	108.599
C6	N8	C7	111.180	C6	N8	H9	108.806
C7	C4	H10	109.661	C7	C4	H12	108.599
C7	N8	H9	108.806	N8	C6	H14	112.244
N8	C6	H16	108.439	N8	C7	H15	112.244
N8	C7	H17	108.439	H10	C4	H12	107.766
H11	C5	H13	107.766	H14	C6	H16	107.547
H15	C7	H17	107.547

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.258
2	H	0.169
3	H	0.113
4	C	-0.228
5	C	-0.228
6	C	-0.359
7	C	-0.359
8	N	-0.250
9	H	0.247
10	H	0.157
11	H	0.157
12	H	0.124
13	H	0.124
14	H	0.108
15	H	0.108
16	H	0.188
17	H	0.188

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.960	-0.417	0.000	1.047
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.552	-0.549	0.000
y	-0.549	-36.049	0.000
z	0.000	0.000	-37.454

Traceless
	x	y	z
x	-3.801	-0.549	0.000
y	-0.549	2.954	0.000
z	0.000	0.000	0.847

Polar
3z²-r²	1.694
x²-y²	-4.503
xy	-0.549
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	7.521	0.401	0.000
y	0.401	8.984	0.000
z	0.000	0.000	9.269

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (NH axial)

Jump to S1C1

Energy calculated at B3LYP/CEP-31G*

	hartrees
Energy at 0K	-44.763776
Energy at 298.15K	-44.777939
Nuclear repulsion energy	143.693837

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 B3LYP/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3469	3350	4.81
2	A'	3084	2979	181.43
3	A'	3072	2966	35.26
4	A'	3061	2956	53.97
5	A'	3029	2925	46.92
6	A'	3024	2920	30.30
7	A'	3016	2913	36.92
8	A'	1502	1451	2.32
9	A'	1486	1435	6.52
10	A'	1481	1430	9.02
11	A'	1390	1342	6.74
12	A'	1374	1327	0.85
13	A'	1329	1283	0.28
14	A'	1271	1227	9.00
15	A'	1175	1135	3.22
16	A'	1038	1002	1.76
17	A'	1002	968	8.78
18	A'	913	882	25.17
19	A'	856	826	61.79
20	A'	806	778	4.20
21	A'	784	757	51.81
22	A'	538	520	1.12
23	A'	425	410	0.98
24	A'	383	370	5.31
25	A'	237	229	5.18
26	A"	3078	2972	15.97
27	A"	3059	2954	114.67
28	A"	3026	2922	36.35
29	A"	3016	2912	46.14
30	A"	1489	1438	5.69
31	A"	1482	1431	3.90
32	A"	1471	1420	3.91
33	A"	1376	1329	0.25
34	A"	1364	1317	2.27
35	A"	1337	1292	1.39
36	A"	1286	1242	0.78
37	A"	1204	1162	13.00
38	A"	1115	1077	19.29
39	A"	1105	1067	0.81
40	A"	1054	1018	3.79
41	A"	930	898	7.74
42	A"	867	837	0.41
43	A"	788	761	0.09
44	A"	444	429	0.89
45	A"	225	218	0.00

Unscaled Zero Point Vibrational Energy (zpe) 34729.1 cm^-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 33537.9 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 B3LYP/CEP-31G*

A	B	C
0.14709	0.14302	0.08266

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

Geometric Data calculated at B3LYP/CEP-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.655	1.338	0.000
H2	0.587	2.441	0.000
H3	1.732	1.083	0.000
C4	-0.009	0.755	1.274
C5	-0.009	0.755	-1.274
C6	-0.009	-0.799	-1.225
C7	-0.009	-0.799	1.225
N8	-0.623	-1.368	0.000
H9	-1.618	-1.116	0.000
H10	0.523	1.100	2.180
H11	0.523	1.100	-2.180
H12	-1.052	1.119	1.350
H13	-1.052	1.119	-1.350
H14	1.035	-1.165	-1.271
H15	1.035	-1.165	1.271
H16	-0.536	-1.216	-2.101
H17	-0.536	-1.216	2.101

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.1050	1.1068	1.5506	1.5506	2.5513	2.5513	2.9929	3.3456	2.1973	2.1973	2.1873	2.1873	2.8331	2.8331	3.5154	3.5154
H2	1.1050		1.7770	2.1959	2.1959	3.5147	3.5147	3.9966	4.1853	2.5606	2.5606	2.5009	2.5009	3.8499	3.8499	4.3647	4.3647
H3	1.1068	1.7770		2.1820	2.1820	2.8410	2.8410	3.3986	4.0073	2.4931	2.4931	3.0941	3.0941	2.6748	2.6748	3.8525	3.8525
C4	1.5506	2.1959	2.1820		2.5476	2.9421	1.5544	2.5505	2.7771	1.1065	3.5120	1.1074	2.8470	3.3540	2.1851	3.9434	2.2014
C5	1.5506	2.1959	2.1820	2.5476		1.5544	2.9421	2.5505	2.7771	3.5120	1.1065	2.8470	1.1074	2.1851	3.3540	2.2014	3.9434
C6	2.5513	3.5147	2.8410	2.9421	1.5544		2.4492	1.4833	2.0468	3.9349	2.1916	3.3758	2.1870	1.1068	2.7293	1.1043	3.3927
C7	2.5513	3.5147	2.8410	1.5544	2.9421	2.4492		1.4833	2.0468	2.1916	3.9349	2.1870	3.3758	2.7293	1.1068	3.3927	1.1043
N8	2.9929	3.9966	3.3986	2.5505	2.5505	1.4833	1.4833		1.0266	3.4870	3.4870	2.8624	2.8624	2.0981	2.0981	2.1081	2.1081
H9	3.3456	4.1853	4.0073	2.7771	2.7771	2.0468	2.0468	1.0266		3.7751	3.7751	2.6723	2.6723	2.9415	2.9415	2.3653	2.3653
H10	2.1973	2.5606	2.4931	1.1065	3.5120	3.9349	2.1916	3.4870	3.7751		4.3607	1.7805	3.8658	4.1597	2.4942	4.9815	2.5482
H11	2.1973	2.5606	2.4931	3.5120	1.1065	2.1916	3.9349	3.4870	3.7751	4.3607		3.8658	1.7805	2.4942	4.1597	2.5482	4.9815
H12	2.1873	2.5009	3.0941	1.1074	2.8470	3.3758	2.1870	2.8624	2.6723	1.7805	3.8658		2.7001	4.0546	3.0948	4.1988	2.5070
H13	2.1873	2.5009	3.0941	2.8470	1.1074	2.1870	3.3758	2.8624	2.6723	3.8658	1.7805	2.7001		3.0948	4.0546	2.5070	4.1988
H14	2.8331	3.8499	2.6748	3.3540	2.1851	1.1068	2.7293	2.0981	2.9415	4.1597	2.4942	4.0546	3.0948		2.5414	1.7769	3.7196
H15	2.8331	3.8499	2.6748	2.1851	3.3540	2.7293	1.1068	2.0981	2.9415	2.4942	4.1597	3.0948	4.0546	2.5414		3.7196	1.7769
H16	3.5154	4.3647	3.8525	3.9434	2.2014	1.1043	3.3927	2.1081	2.3653	4.9815	2.5482	4.1988	2.5070	1.7769	3.7196		4.2017
H17	3.5154	4.3647	3.8525	2.2014	3.9434	3.3927	1.1043	2.1081	2.3653	2.5482	4.9815	2.5070	4.1988	3.7196	1.7769	4.2017

picture of Piperidine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.503	C1	C4	H10	110.458
C1	C4	H12	109.627	C1	C5	C6	110.503
C1	C5	H11	110.458	C1	C5	H13	109.627
H2	C1	H3	106.915	H2	C1	C4	110.436
H2	C1	C5	110.436	H3	C1	C4	109.253
H3	C1	C5	109.253	C4	C1	C5	110.468
C4	C7	N8	114.178	C4	C7	H15	109.236
C4	C7	H17	110.647	C5	C6	N8	114.178
C5	C6	H14	109.236	C5	C6	H16	110.647
C6	C5	H11	109.759	C6	C5	H13	109.351
C6	N8	C7	111.296	C6	N8	H9	107.886
C7	C4	H10	109.759	C7	C4	H12	109.351
C7	N8	H9	107.886	N8	C6	H14	107.309
N8	C6	H16	108.223	N8	C7	H15	107.309
N8	C7	H17	108.223	H10	C4	H12	107.073
H11	C5	H13	107.073	H14	C6	H16	106.955
H15	C7	H17	106.955

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.229
2	H	0.172
3	H	0.120
4	C	-0.249
5	C	-0.249
6	C	-0.401
7	C	-0.401
8	N	-0.188
9	H	0.221
10	H	0.154
11	H	0.154
12	H	0.114
13	H	0.114
14	H	0.132
15	H	0.132
16	H	0.201
17	H	0.201

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-0.146	1.421	0.000	1.428
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.063	-0.753	0.000
y	-0.753	-43.842	0.000
z	0.000	0.000	-37.311

Traceless
	x	y	z
x	4.513	-0.753	0.000
y	-0.753	-7.155	0.000
z	0.000	0.000	2.642

Polar
3z²-r²	5.283
x²-y²	7.779
xy	-0.753
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	7.833	0.325	0.000
y	0.325	8.556	0.000
z	0.000	0.000	9.284

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C₅H₁₁N (Piperidine)

using model chemistry: B3LYP/CEP-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: B3LYP/CEP-31G*

States and conformations

Conformer 1 (NH equatorial)

Conformer 2 (NH axial)

All results from a given calculation for C₅H₁₁N (Piperidine)