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/6-31+G**

	hartrees
Energy at 0K	-251.930168
Energy at 298.15K	-251.944489
Nuclear repulsion energy	258.233997

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3539	3413	0.06
2	A'	3081	2971	90.54
3	A'	3072	2962	8.60
4	A'	3064	2955	64.08
5	A'	3033	2924	16.29
6	A'	3014	2906	34.32
7	A'	2905	2801	174.43
8	A'	1512	1458	1.59
9	A'	1497	1444	7.98
10	A'	1489	1436	7.25
11	A'	1421	1370	4.57
12	A'	1382	1332	0.07
13	A'	1314	1267	0.93
14	A'	1287	1241	3.16
15	A'	1167	1125	4.86
16	A'	1061	1023	9.78
17	A'	1049	1011	2.23
18	A'	904	872	2.72
19	A'	870	839	12.61
20	A'	819	790	0.26
21	A'	758	730	92.65
22	A'	546	526	25.65
23	A'	434	418	8.59
24	A'	394	380	1.38
25	A'	245	237	1.74
26	A"	3076	2966	7.53
27	A"	3070	2960	96.32
28	A"	3033	2924	36.56
29	A"	2899	2795	37.50
30	A"	1500	1446	0.09
31	A"	1486	1432	0.11
32	A"	1477	1424	6.72
33	A"	1380	1330	0.97
34	A"	1363	1314	14.42
35	A"	1348	1300	18.30
36	A"	1294	1247	2.14
37	A"	1186	1143	5.91
38	A"	1170	1128	3.40
39	A"	1136	1095	18.58
40	A"	1063	1025	1.96
41	A"	981	946	0.94
42	A"	879	848	0.18
43	A"	821	792	0.69
44	A"	452	436	0.88
45	A"	246	237	0.33

Unscaled Zero Point Vibrational Energy (zpe) 34855.8 cm^-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 33607.9 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/6-31+G**

A	B	C
0.14991	0.14735	0.08405

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

Geometric Data calculated at B3LYP/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.631	1.336	0.000
H2	0.555	2.430	0.000
H3	1.705	1.096	0.000
C4	-0.015	0.751	1.267
C5	-0.015	0.751	-1.267
C6	-0.015	-0.781	-1.219
C7	-0.015	-0.781	1.219
N8	-0.688	-1.237	0.000
H9	-0.777	-2.249	0.000
H10	0.517	1.094	2.163
H11	0.517	1.094	-2.163
H12	-1.053	1.100	1.347
H13	-1.053	1.100	-1.347
H14	1.033	-1.140	-1.275
H15	1.033	-1.140	1.275
H16	-0.547	-1.191	-2.084
H17	-0.547	-1.191	2.084

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0968	1.1000	1.5376	1.5376	2.5269	2.5269	2.8921	3.8518	2.1796	2.1796	2.1693	2.1693	2.8137	2.8137	3.4813	3.4813
H2	1.0968		1.7611	2.1790	2.1790	3.4817	3.4817	3.8726	4.8651	2.5428	2.5428	2.4837	2.4837	3.8209	3.8209	4.3211	4.3211
H3	1.1000	1.7611		2.1637	2.1637	2.8227	2.8227	3.3428	4.1655	2.4677	2.4677	3.0689	3.0689	2.6603	2.6603	3.8273	3.8273
C4	1.5376	2.1790	2.1637		2.5337	2.9202	1.5331	2.4523	3.3450	1.0970	3.4878	1.0975	2.8338	3.3370	2.1622	3.9099	2.1736
C5	1.5376	2.1790	2.1637	2.5337		1.5331	2.9202	2.4523	3.3450	3.4878	1.0970	2.8338	1.0975	2.1622	3.3370	2.1736	3.9099
C6	2.5269	3.4817	2.8227	2.9202	1.5331		2.4381	1.4656	2.0548	3.9034	2.1655	3.3463	2.1517	1.1091	2.7289	1.0956	3.3710
C7	2.5269	3.4817	2.8227	1.5331	2.9202	2.4381		1.4656	2.0548	2.1655	3.9034	2.1517	3.3463	2.7289	1.1091	3.3710	1.0956
N8	2.8921	3.8726	3.3428	2.4523	2.4523	1.4656	1.4656		1.0156	3.4011	3.4011	2.7219	2.7219	2.1444	2.1444	2.0897	2.0897
H9	3.8518	4.8651	4.1655	3.3450	3.3450	2.0548	2.0548	1.0156		4.1868	4.1868	3.6200	3.6200	2.4763	2.4763	2.3488	2.3488
H10	2.1796	2.5428	2.4677	1.0970	3.4878	3.9034	2.1655	3.4011	4.1868		4.3261	1.7692	3.8451	4.1323	2.4587	4.9391	2.5219
H11	2.1796	2.5428	2.4677	3.4878	1.0970	2.1655	3.9034	3.4011	4.1868	4.3261		3.8451	1.7692	2.4587	4.1323	2.5219	4.9391
H12	2.1693	2.4837	3.0689	1.0975	2.8338	3.3463	2.1517	2.7219	3.6200	1.7692	3.8451		2.6940	4.0299	3.0612	4.1565	2.4589
H13	2.1693	2.4837	3.0689	2.8338	1.0975	2.1517	3.3463	2.7219	3.6200	3.8451	1.7692	2.6940		3.0612	4.0299	2.4589	4.1565
H14	2.8137	3.8209	2.6603	3.3370	2.1622	1.1091	2.7289	2.1444	2.4763	4.1323	2.4587	4.0299	3.0612		2.5498	1.7763	3.7128
H15	2.8137	3.8209	2.6603	2.1622	3.3370	2.7289	1.1091	2.1444	2.4763	2.4587	4.1323	3.0612	4.0299	2.5498		3.7128	1.7763
H16	3.4813	4.3211	3.8273	3.9099	2.1736	1.0956	3.3710	2.0897	2.3488	4.9391	2.5219	4.1565	2.4589	1.7763	3.7128		4.1687
H17	3.4813	4.3211	3.8273	2.1736	3.9099	3.3710	1.0956	2.0897	2.3488	2.5219	4.9391	2.4589	4.1565	3.7128	1.7763	4.1687

picture of Piperidine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.752	C1	C4	H10	110.522
C1	C4	H12	109.686	C1	C5	C6	110.752
C1	C5	H11	110.522	C1	C5	H13	109.686
H2	C1	H3	106.576	H2	C1	C4	110.490
H2	C1	C5	110.490	H3	C1	C4	109.106
H3	C1	C5	109.106	C4	C1	C5	110.956
C4	C7	N8	109.707	C4	C7	H15	108.778
C4	C7	H17	110.454	C5	C6	N8	109.707
C5	C6	H14	108.778	C5	C6	H16	110.454
C6	C5	H11	109.728	C6	C5	H13	108.627
C6	N8	C7	112.555	C6	N8	H9	110.504
C7	C4	H10	109.728	C7	C4	H12	108.627
C7	N8	H9	110.504	N8	C6	H14	112.047
N8	C6	H16	108.486	N8	C7	H15	112.047
N8	C7	H17	108.486	H10	C4	H12	107.446
H11	C5	H13	107.446	H14	C6	H16	107.348
H15	C7	H17	107.348

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.205
2	H	0.135
3	H	0.136
4	C	-0.227
5	C	-0.227
6	C	-0.282
7	C	-0.282
8	N	-0.382
9	H	0.277
10	H	0.132
11	H	0.132
12	H	0.149
13	H	0.149
14	H	0.119
15	H	0.119
16	H	0.128
17	H	0.128

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

	x	y	z	Total
	0.781	-0.439	0.000	0.896
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.425	-0.158	0.000
y	-0.158	-37.070	0.000
z	0.000	0.000	-38.605

Traceless
	x	y	z
x	-4.587	-0.158	0.000
y	-0.158	3.444	0.000
z	0.000	0.000	1.142

Polar
3z²-r²	2.284
x²-y²	-5.354
xy	-0.158
xz	0.000
yz	0.000

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

	x	y	z
x	9.254	0.278	0.000
y	0.278	9.859	0.000
z	0.000	0.000	10.354

<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/6-31+G**

	hartrees
Energy at 0K	-251.928931
Energy at 298.15K	-251.943183
Nuclear repulsion energy	257.762406

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3508	3382	0.61
2	A'	3077	2967	61.75
3	A'	3065	2955	64.51
4	A'	3057	2948	63.12
5	A'	3016	2908	73.78
6	A'	3012	2905	15.21
7	A'	3010	2902	17.64
8	A'	1506	1452	2.46
9	A'	1490	1437	11.63
10	A'	1488	1434	2.22
11	A'	1396	1346	6.98
12	A'	1380	1330	1.21
13	A'	1339	1291	0.22
14	A'	1279	1233	6.99
15	A'	1187	1145	1.72
16	A'	1046	1008	1.98
17	A'	1013	976	7.39
18	A'	910	877	6.27
19	A'	861	830	30.41
20	A'	814	785	1.91
21	A'	740	713	120.80
22	A'	552	532	3.81
23	A'	437	421	1.12
24	A'	380	367	7.21
25	A'	236	228	5.98
26	A"	3076	2966	45.61
27	A"	3056	2946	79.85
28	A"	3014	2906	1.65
29	A"	3007	2899	51.08
30	A"	1494	1440	4.73
31	A"	1486	1433	5.11
32	A"	1473	1421	7.47
33	A"	1381	1331	1.74
34	A"	1368	1319	1.42
35	A"	1349	1301	0.75
36	A"	1298	1252	0.73
37	A"	1215	1172	13.71
38	A"	1126	1086	12.81
39	A"	1118	1078	9.93
40	A"	1063	1025	3.02
41	A"	951	917	4.18
42	A"	870	839	0.00
43	A"	807	779	0.29
44	A"	456	439	0.98
45	A"	232	224	0.11

Unscaled Zero Point Vibrational Energy (zpe) 34818.4 cm^-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 33571.9 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/6-31+G**

A	B	C
0.14890	0.14575	0.08377

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

Geometric Data calculated at B3LYP/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.640	1.331	0.000
H2	0.572	2.426	0.000
H3	1.712	1.084	0.000
C4	-0.010	0.748	1.266
C5	-0.010	0.748	-1.266
C6	-0.010	-0.791	-1.220
C7	-0.010	-0.791	1.220
N8	-0.598	-1.354	0.000
H9	-1.604	-1.197	0.000
H10	0.515	1.098	2.166
H11	0.515	1.098	-2.166
H12	-1.047	1.106	1.344
H13	-1.047	1.106	-1.344
H14	1.026	-1.155	-1.283
H15	1.026	-1.155	1.283
H16	-0.542	-1.207	-2.083
H17	-0.542	-1.207	2.083

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0968	1.1001	1.5379	1.5379	2.5322	2.5322	2.9567	3.3799	2.1819	2.1819	2.1687	2.1687	2.8238	2.8238	3.4893	3.4893
H2	1.0968		1.7603	2.1808	2.1808	3.4889	3.4889	3.9567	4.2257	2.5411	2.5411	2.4840	2.4840	3.8304	3.8304	4.3329	4.3329
H3	1.1001	1.7603		2.1634	2.1634	2.8228	2.8228	3.3590	4.0248	2.4747	2.4747	3.0690	3.0690	2.6700	2.6700	3.8299	3.8299
C4	1.5379	2.1808	2.1634		2.5329	2.9244	1.5396	2.5239	2.8159	1.0981	3.4896	1.1001	2.8321	3.3456	2.1668	3.9147	2.1845
C5	1.5379	2.1808	2.1634	2.5329		1.5396	2.9244	2.5239	2.8159	3.4896	1.0981	2.8321	1.1001	2.1668	3.3456	2.1845	3.9147
C6	2.5322	3.4889	2.8228	2.9244	1.5396		2.4407	1.4675	2.0486	3.9124	2.1760	3.3543	2.1652	1.0998	2.7334	1.0959	3.3719
C7	2.5322	3.4889	2.8228	1.5396	2.9244	2.4407		1.4675	2.0486	2.1760	3.9124	2.1652	3.3543	2.7334	1.0998	3.3719	1.0959
N8	2.9567	3.9567	3.3590	2.5239	2.5239	1.4675	1.4675		1.0180	3.4556	3.4556	2.8389	2.8389	2.0797	2.0797	2.0892	2.0892
H9	3.3799	4.2257	4.0248	2.8159	2.8159	2.0486	2.0486	1.0180		3.8006	3.8006	2.7238	2.7238	2.9269	2.9269	2.3384	2.3384
H10	2.1819	2.5411	2.4747	1.0981	3.4896	3.9124	2.1760	3.4556	3.8006		4.3316	1.7644	3.8419	4.1507	2.4730	4.9478	2.5364
H11	2.1819	2.5411	2.4747	3.4896	1.0981	2.1760	3.9124	3.4556	3.8006	4.3316		3.8419	1.7644	2.4730	4.1507	2.5364	4.9478
H12	2.1687	2.4840	3.0690	1.1001	2.8321	3.3543	2.1652	2.8389	2.7238	1.7644	3.8419		2.6888	4.0387	3.0680	4.1654	2.4795
H13	2.1687	2.4840	3.0690	2.8321	1.1001	2.1652	3.3543	2.8389	2.7238	3.8419	1.7644	2.6888		3.0680	4.0387	2.4795	4.1654
H14	2.8238	3.8304	2.6700	3.3456	2.1668	1.0998	2.7334	2.0797	2.9269	4.1507	2.4730	4.0387	3.0680		2.5655	1.7616	3.7138
H15	2.8238	3.8304	2.6700	2.1668	3.3456	2.7334	1.0998	2.0797	2.9269	2.4730	4.1507	3.0680	4.0387	2.5655		3.7138	1.7616
H16	3.4893	4.3329	3.8299	3.9147	2.1845	1.0959	3.3719	2.0892	2.3384	4.9478	2.5364	4.1654	2.4795	1.7616	3.7138		4.1664
H17	3.4893	4.3329	3.8299	2.1845	3.9147	3.3719	1.0959	2.0892	2.3384	2.5364	4.9478	2.4795	4.1654	3.7138	1.7616	4.1664

picture of Piperidine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.740	C1	C4	H10	110.627
C1	C4	H12	109.473	C1	C5	C6	110.740
C1	C5	H11	110.627	C1	C5	H13	109.473
H2	C1	H3	106.501	H2	C1	C4	110.614
H2	C1	C5	110.614	H3	C1	C4	109.058
H3	C1	C5	109.058	C4	C1	C5	110.874
C4	C7	N8	114.118	C4	C7	H15	109.221
C4	C7	H17	110.843	C5	C6	N8	114.118
C5	C6	H14	109.221	C5	C6	H16	110.843
C6	C5	H11	110.042	C6	C5	H13	109.090
C6	N8	C7	112.532	C6	N8	H9	109.699
C7	C4	H10	110.042	C7	C4	H12	109.090
C7	N8	H9	109.699	N8	C6	H14	107.340
N8	C6	H16	108.306	N8	C7	H15	107.340
N8	C7	H17	108.306	H10	C4	H12	106.774
H11	C5	H13	106.774	H14	C6	H16	106.698
H15	C7	H17	106.698

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.181
2	H	0.135
3	H	0.138
4	C	-0.275
5	C	-0.275
6	C	-0.241
7	C	-0.241
8	N	-0.424
9	H	0.286
10	H	0.133
11	H	0.133
12	H	0.136
13	H	0.136
14	H	0.138
15	H	0.138
16	H	0.132
17	H	0.132

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

	x	y	z	Total
	-0.263	1.265	0.000	1.292
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.608	-0.261	0.000
y	-0.261	-44.733	0.000
z	0.000	0.000	-38.519

Traceless
	x	y	z
x	4.018	-0.261	0.000
y	-0.261	-6.670	0.000
z	0.000	0.000	2.652

Polar
3z²-r²	5.303
x²-y²	7.125
xy	-0.261
xz	0.000
yz	0.000

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

	x	y	z
x	9.014	0.347	0.000
y	0.347	9.888	0.000
z	0.000	0.000	10.365

<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/6-31+G**

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/6-31+G**

States and conformations

Conformer 1 (NH equatorial)

Conformer 2 (NH axial)

All results from a given calculation for C₅H₁₁N (Piperidine)