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 TPSSh/6-31G*

	hartrees
Energy at 0K	-251.922160
Energy at 298.15K	-251.936433
HF Energy	-251.922160
Nuclear repulsion energy	258.570791

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 TPSSh/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3469	3328	4.56
2	A'	3093	2968	98.73
3	A'	3079	2954	7.61
4	A'	3074	2949	76.32
5	A'	3043	2919	14.07
6	A'	3023	2901	33.25
7	A'	2909	2790	166.84
8	A'	1542	1480	1.38
9	A'	1528	1466	4.01
10	A'	1519	1457	5.90
11	A'	1442	1383	6.45
12	A'	1398	1341	0.45
13	A'	1327	1273	0.22
14	A'	1301	1248	3.87
15	A'	1178	1130	6.18
16	A'	1074	1030	10.93
17	A'	1054	1011	2.42
18	A'	919	881	3.18
19	A'	874	839	15.90
20	A'	829	795	1.10
21	A'	784	752	82.24
22	A'	531	510	17.29
23	A'	423	406	7.03
24	A'	386	370	1.18
25	A'	241	231	1.35
26	A"	3088	2962	14.38
27	A"	3077	2952	104.69
28	A"	3043	2920	35.03
29	A"	2902	2784	29.03
30	A"	1530	1468	0.83
31	A"	1512	1450	0.75
32	A"	1496	1435	1.21
33	A"	1398	1341	0.42
34	A"	1377	1321	17.20
35	A"	1359	1304	18.56
36	A"	1307	1254	3.03
37	A"	1189	1141	5.99
38	A"	1174	1126	4.17
39	A"	1139	1093	17.05
40	A"	1069	1026	2.35
41	A"	984	944	0.86
42	A"	887	851	0.08
43	A"	820	787	0.45
44	A"	440	423	0.91
45	A"	242	232	0.46

Unscaled Zero Point Vibrational Energy (zpe) 35035.1 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 33612.7 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 TPSSh/6-31G*

A	B	C
0.15057	0.14763	0.08461

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

Geometric Data calculated at TPSSh/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.640	1.331	0.000
H2	0.570	2.426	0.000
H3	1.711	1.080	0.000
C4	-0.014	0.751	1.265
C5	-0.014	0.751	-1.265
C6	-0.014	-0.782	-1.215
C7	-0.014	-0.782	1.215
N8	-0.698	-1.228	0.000
H9	-0.780	-2.243	0.000
H10	0.514	1.093	2.163
H11	0.514	1.093	-2.163
H12	-1.053	1.098	1.336
H13	-1.053	1.098	-1.336
H14	1.034	-1.141	-1.275
H15	1.034	-1.141	1.275
H16	-0.549	-1.189	-2.081
H17	-0.549	-1.189	2.081

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0972	1.1001	1.5376	1.5376	2.5232	2.5232	2.8878	3.8457	2.1801	2.1801	2.1691	2.1691	2.8093	2.8093	3.4775	3.4775
H2	1.0972		1.7644	2.1792	2.1792	3.4795	3.4795	3.8682	4.8605	2.5418	2.5418	2.4871	2.4871	3.8164	3.8164	4.3186	4.3186
H3	1.1001	1.7644		2.1641	2.1641	2.8135	2.8135	3.3357	4.1524	2.4723	2.4723	3.0698	3.0698	2.6485	2.6485	3.8187	3.8187
C4	1.5376	2.1792	2.1641		2.5294	2.9147	1.5330	2.4459	3.3388	1.0974	3.4855	1.0976	2.8220	3.3356	2.1628	3.9037	2.1710
C5	1.5376	2.1792	2.1641	2.5294		1.5330	2.9147	2.4459	3.3388	3.4855	1.0974	2.8220	1.0976	2.1628	3.3356	2.1710	3.9037
C6	2.5232	3.4795	2.8135	2.9147	1.5330		2.4296	1.4636	2.0488	3.8995	2.1665	3.3343	2.1507	1.1099	2.7250	1.0962	3.3633
C7	2.5232	3.4795	2.8135	1.5330	2.9147	2.4296		1.4636	2.0488	2.1665	3.8995	2.1507	3.3343	2.7250	1.1099	3.3633	1.0962
N8	2.8878	3.8682	3.3357	2.4459	2.4459	1.4636	1.4636		1.0181	3.3968	3.3968	2.7059	2.7059	2.1519	2.1519	2.0863	2.0863
H9	3.8457	4.8605	4.1524	3.3388	3.3388	2.0488	2.0488	1.0181		4.1815	4.1815	3.6084	3.6084	2.4756	2.4756	2.3438	2.3438
H10	2.1801	2.5418	2.4723	1.0974	3.4855	3.8995	2.1665	3.3968	4.1815		4.3269	1.7722	3.8345	4.1332	2.4601	4.9346	2.5189
H11	2.1801	2.5418	2.4723	3.4855	1.0974	2.1665	3.8995	3.3968	4.1815	4.3269		3.8345	1.7722	2.4601	4.1332	2.5189	4.9346
H12	2.1691	2.4871	3.0698	1.0976	2.8220	3.3343	2.1507	2.7059	3.6084	1.7722	3.8345		2.6722	4.0230	3.0614	4.1420	2.4569
H13	2.1691	2.4871	3.0698	2.8220	1.0976	2.1507	3.3343	2.7059	3.6084	3.8345	1.7722	2.6722		3.0614	4.0230	2.4569	4.1420
H14	2.8093	3.8164	2.6485	3.3356	2.1628	1.1099	2.7250	2.1519	2.4756	4.1332	2.4601	4.0230	3.0614		2.5493	1.7773	3.7104
H15	2.8093	3.8164	2.6485	2.1628	3.3356	2.7250	1.1099	2.1519	2.4756	2.4601	4.1332	3.0614	4.0230	2.5493		3.7104	1.7773
H16	3.4775	4.3186	3.8187	3.9037	2.1710	1.0962	3.3633	2.0863	2.3438	4.9346	2.5189	4.1420	2.4569	1.7773	3.7104		4.1613
H17	3.4775	4.3186	3.8187	2.1710	3.9037	3.3633	1.0962	2.0863	2.3438	2.5189	4.9346	2.4569	4.1420	3.7104	1.7773	4.1613

picture of Piperidine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.522	C1	C4	H10	110.548
C1	C4	H12	109.672	C1	C5	C6	110.522
C1	C5	H11	110.548	C1	C5	H13	109.672
H2	C1	H3	106.829	H2	C1	C4	110.485
H2	C1	C5	110.485	H3	C1	C4	109.134
H3	C1	C5	109.134	C4	C1	C5	110.678
C4	C7	N8	109.398	C4	C7	H15	108.787
C4	C7	H17	110.217	C5	C6	N8	109.398
C5	C6	H14	108.787	C5	C6	H16	110.217
C6	C5	H11	109.797	C6	C5	H13	108.554
C6	N8	C7	112.192	C6	N8	H9	109.992
C7	C4	H10	109.797	C7	C4	H12	108.554
C7	N8	H9	109.992	N8	C6	H14	112.759
N8	C6	H16	108.319	N8	C7	H15	112.759
N8	C7	H17	108.319	H10	C4	H12	107.680
H11	C5	H13	107.680	H14	C6	H16	107.336
H15	C7	H17	107.336

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.302
2	H	0.152
3	H	0.144
4	C	-0.288
5	C	-0.288
6	C	-0.164
7	C	-0.164
8	N	-0.563
9	H	0.306
10	H	0.147
11	H	0.147
12	H	0.160
13	H	0.160
14	H	0.122
15	H	0.122
16	H	0.154
17	H	0.154

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

	x	y	z	Total
	0.728	-0.500	0.000	0.883
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	7.892	0.331	0.000
y	0.331	8.883	0.000
z	0.000	0.000	9.329

<r²> (average value of r²) Å²

<r²>	158.171
(<r²>)^1/2	12.577

Conformer 2 (NH axial)

Jump to S1C1

Energy calculated at TPSSh/6-31G*

	hartrees
Energy at 0K	-251.921744
Energy at 298.15K	-251.935956
HF Energy	-251.921744
Nuclear repulsion energy	257.961892

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 TPSSh/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3436	3297	5.49
2	A'	3087	2962	80.31
3	A'	3076	2951	64.21
4	A'	3068	2943	61.55
5	A'	3030	2907	57.30
6	A'	3024	2901	23.47
7	A'	3019	2896	27.74
8	A'	1538	1475	1.58
9	A'	1520	1458	8.83
10	A'	1518	1456	1.02
11	A'	1414	1356	8.08
12	A'	1398	1341	0.64
13	A'	1353	1298	0.53
14	A'	1294	1241	9.76
15	A'	1203	1154	3.88
16	A'	1053	1011	0.84
17	A'	1016	975	7.61
18	A'	930	892	23.24
19	A'	864	829	38.47
20	A'	820	787	2.21
21	A'	783	752	87.99
22	A'	534	513	2.30
23	A'	425	408	0.96
24	A'	376	361	5.19
25	A'	235	226	4.42
26	A"	3085	2960	44.70
27	A"	3065	2941	87.99
28	A"	3027	2904	11.25
29	A"	3017	2895	38.17
30	A"	1518	1456	1.77
31	A"	1516	1455	2.85
32	A"	1497	1436	6.01
33	A"	1397	1340	2.42
34	A"	1385	1329	2.83
35	A"	1362	1307	0.61
36	A"	1313	1260	1.04
37	A"	1220	1170	12.35
38	A"	1126	1080	11.20
39	A"	1120	1074	10.69
40	A"	1068	1025	3.27
41	A"	950	912	5.01
42	A"	878	842	0.01
43	A"	805	772	0.09
44	A"	444	426	0.90
45	A"	227	218	0.03

Unscaled Zero Point Vibrational Energy (zpe) 35015.5 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 33593.9 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 TPSSh/6-31G*

A	B	C
0.14944	0.14573	0.08411

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

Geometric Data calculated at TPSSh/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.644	1.329	0.000
H2	0.577	2.424	0.000
H3	1.715	1.077	0.000
C4	-0.009	0.748	1.266
C5	-0.009	0.748	-1.266
C6	-0.009	-0.792	-1.216
C7	-0.009	-0.792	1.216
N8	-0.605	-1.353	0.000
H9	-1.608	-1.167	0.000
H10	0.513	1.102	2.166
H11	0.513	1.102	-2.166
H12	-1.048	1.105	1.339
H13	-1.048	1.105	-1.339
H14	1.027	-1.155	-1.271
H15	1.027	-1.155	1.271
H16	-0.538	-1.209	-2.081
H17	-0.538	-1.209	2.081

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0972	1.1002	1.5385	1.5385	2.5304	2.5304	2.9580	3.3616	2.1818	2.1818	2.1689	2.1689	2.8164	2.8164	3.4885	3.4885
H2	1.0972		1.7632	2.1805	2.1805	3.4877	3.4877	3.9573	4.2037	2.5385	2.5385	2.4842	2.4842	3.8246	3.8246	4.3329	4.3329
H3	1.1002	1.7632		2.1643	2.1643	2.8185	2.8185	3.3591	4.0095	2.4773	2.4773	3.0700	3.0700	2.6590	2.6590	3.8254	3.8254
C4	1.5385	2.1805	2.1643		2.5326	2.9216	1.5412	2.5245	2.7980	1.0986	3.4897	1.1002	2.8272	3.3371	2.1676	3.9139	2.1854
C5	1.5385	2.1805	2.1643	2.5326		1.5412	2.9216	2.5245	2.7980	3.4897	1.0986	2.8272	1.1002	2.1676	3.3371	2.1854	3.9139
C6	2.5304	3.4877	2.8185	2.9216	1.5412		2.4327	1.4658	2.0434	3.9113	2.1817	3.3478	2.1662	1.0997	2.7191	1.0964	3.3658
C7	2.5304	3.4877	2.8185	1.5412	2.9216	2.4327		1.4658	2.0434	2.1817	3.9113	2.1662	3.3478	2.7191	1.0997	3.3658	1.0964
N8	2.9580	3.9573	3.3591	2.5245	2.5245	1.4658	1.4658		1.0201	3.4590	3.4590	2.8341	2.8341	2.0779	2.0779	2.0874	2.0874
H9	3.3616	4.2037	4.0095	2.7980	2.7980	2.0434	2.0434	1.0201		3.7864	3.7864	2.6967	2.6967	2.9256	2.9256	2.3405	2.3405
H10	2.1818	2.5385	2.4773	1.0986	3.4897	3.9113	2.1817	3.4590	3.7864		4.3320	1.7661	3.8368	4.1438	2.4816	4.9482	2.5399
H11	2.1818	2.5385	2.4773	3.4897	1.0986	2.1817	3.9113	3.4590	3.7864	4.3320		3.8368	1.7661	2.4816	4.1438	2.5399	4.9482
H12	2.1689	2.4842	3.0700	1.1002	2.8272	3.3478	2.1662	2.8341	2.6967	1.7661	3.8368		2.6782	4.0284	3.0691	4.1612	2.4833
H13	2.1689	2.4842	3.0700	2.8272	1.1002	2.1662	3.3478	2.8341	2.6967	3.8368	1.7661	2.6782		3.0691	4.0284	2.4833	4.1612
H14	2.8164	3.8246	2.6590	3.3371	2.1676	1.0997	2.7191	2.0779	2.9256	4.1438	2.4816	4.0284	3.0691		2.5421	1.7636	3.7003
H15	2.8164	3.8246	2.6590	2.1676	3.3371	2.7191	1.0997	2.0779	2.9256	2.4816	4.1438	3.0691	4.0284	2.5421		3.7003	1.7636
H16	3.4885	4.3329	3.8254	3.9139	2.1854	1.0964	3.3658	2.0874	2.3405	4.9482	2.5399	4.1612	2.4833	1.7636	3.7003		4.1628
H17	3.4885	4.3329	3.8254	2.1854	3.9139	3.3658	1.0964	2.0874	2.3405	2.5399	4.9482	2.4833	4.1612	3.7003	1.7636	4.1628

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	110.546
C1	C4	H12	109.440	C1	C5	C6	110.503
C1	C5	H11	110.546	C1	C5	H13	109.440
H2	C1	H3	106.723	H2	C1	C4	110.525
H2	C1	C5	110.525	H3	C1	C4	109.087
H3	C1	C5	109.087	C4	C1	C5	110.787
C4	C7	N8	114.165	C4	C7	H15	109.185
C4	C7	H17	110.775	C5	C6	N8	114.165
C5	C6	H14	109.185	C5	C6	H16	110.775
C6	C5	H11	110.350	C6	C5	H13	109.050
C6	N8	C7	112.157	C6	N8	H9	109.257
C7	C4	H10	110.350	C7	C4	H12	109.050
C7	N8	H9	109.257	N8	C6	H14	107.319
N8	C6	H16	108.250	N8	C7	H15	107.319
N8	C7	H17	108.250	H10	C4	H12	106.868
H11	C5	H13	106.868	H14	C6	H16	106.841
H15	C7	H17	106.841

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.294
2	H	0.152
3	H	0.147
4	C	-0.301
5	C	-0.301
6	C	-0.181
7	C	-0.181
8	N	-0.541
9	H	0.296
10	H	0.148
11	H	0.148
12	H	0.141
13	H	0.141
14	H	0.155
15	H	0.155
16	H	0.157
17	H	0.157

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

	x	y	z	Total
	-0.248	1.192	0.000	1.217
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	8.177	0.271	0.000
y	0.271	8.415	0.000
z	0.000	0.000	9.355

<r²> (average value of r²) Å²

<r²>	158.886
(<r²>)^1/2	12.605

All results from a given calculation for C₅H₁₁N (Piperidine)

using model chemistry: TPSSh/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: TPSSh/6-31G*

States and conformations

Conformer 1 (NH equatorial)

Conformer 2 (NH axial)

All results from a given calculation for C₅H₁₁N (Piperidine)