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-121G

	hartrees
Energy at 0K	-44.713215
Energy at 298.15K	-44.727468
Nuclear repulsion energy	143.426796

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-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3499	3410	5.40
2	A'	3052	2974	150.53
3	A'	3039	2961	8.09
4	A'	3026	2948	88.37
5	A'	2988	2912	18.81
6	A'	2966	2890	41.89
7	A'	2856	2783	213.69
8	A'	1525	1486	2.62
9	A'	1512	1473	7.19
10	A'	1506	1468	8.40
11	A'	1415	1379	3.52
12	A'	1380	1345	0.09
13	A'	1307	1274	0.49
14	A'	1285	1253	2.72
15	A'	1166	1137	3.10
16	A'	1059	1032	1.03
17	A'	1048	1021	8.43
18	A'	894	871	5.41
19	A'	864	842	4.69
20	A'	806	786	0.59
21	A'	673	656	98.49
22	A'	530	516	51.48
23	A'	424	413	18.10
24	A'	373	364	3.40
25	A'	233	227	1.66
26	A"	3043	2965	1.66
27	A"	3035	2958	135.56
28	A"	2987	2911	57.96
29	A"	2847	2774	46.57
30	A"	1511	1473	0.00
31	A"	1499	1460	1.47
32	A"	1484	1446	4.02
33	A"	1375	1340	1.68
34	A"	1370	1335	1.75
35	A"	1352	1317	34.22
36	A"	1290	1257	2.21
37	A"	1192	1162	8.32
38	A"	1173	1143	9.09
39	A"	1135	1106	15.48
40	A"	1075	1047	3.39
41	A"	982	957	0.91
42	A"	875	852	0.53
43	A"	824	803	0.77
44	A"	445	433	1.11
45	A"	235	229	0.42

Unscaled Zero Point Vibrational Energy (zpe) 34576.4 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 33694.7 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 B3LYP/CEP-121G

A	B	C
0.14590	0.14471	0.08202

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.640	1.346	0.000
H2	0.571	2.444	0.000
H3	1.714	1.095	0.000
C4	-0.022	0.764	1.281
C5	-0.022	0.764	-1.281
C6	-0.022	-0.786	-1.244
C7	-0.022	-0.786	1.244
N8	-0.683	-1.254	0.000
H9	-0.872	-2.256	0.000
H10	0.507	1.114	2.180
H11	0.507	1.114	-2.180
H12	-1.063	1.112	1.351
H13	-1.063	1.112	-1.351
H14	1.028	-1.147	-1.321
H15	1.028	-1.147	1.321
H16	-0.573	-1.188	-2.106
H17	-0.573	-1.188	2.106

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0999	1.1033	1.5553	1.5553	2.5557	2.5557	2.9170	3.9059	2.1968	2.1968	2.1860	2.1860	2.8477	2.8477	3.5104	3.5104
H2	1.0999		1.7676	2.1947	2.1947	3.5117	3.5117	3.9046	4.9160	2.5550	2.5550	2.5039	2.5039	3.8529	3.8529	4.3509	4.3509
H3	1.1033	1.7676		2.1831	2.1831	2.8463	2.8463	3.3562	4.2325	2.4922	2.4922	3.0882	3.0882	2.6908	2.6908	3.8567	3.8567
C4	1.5553	2.1947	2.1831		2.5627	2.9633	1.5502	2.4799	3.3883	1.1004	3.5195	1.0997	2.8519	3.3951	2.1805	3.9476	2.1888
C5	1.5553	2.1947	2.1831	2.5627		1.5502	2.9633	2.4799	3.3883	3.5195	1.1004	2.8519	1.0997	2.1805	3.3951	2.1888	3.9476
C6	2.5557	3.5117	2.8463	2.9633	1.5502		2.4886	1.4846	2.1048	3.9519	2.1829	3.3794	2.1672	1.1135	2.7958	1.0983	3.4186
C7	2.5557	3.5117	2.8463	1.5502	2.9633	2.4886		1.4846	2.1048	2.1829	3.9519	2.1672	3.3794	2.7958	1.1135	3.4186	1.0983
N8	2.9170	3.9046	3.3562	2.4799	2.4799	1.4846	1.4846		1.0194	3.4316	3.4316	2.7508	2.7508	2.1649	2.1649	2.1096	2.1096
H9	3.9059	4.9160	4.2325	3.3883	3.3883	2.1048	2.1048	1.0194		4.2435	4.2435	3.6335	3.6335	2.5666	2.5666	2.3799	2.3799
H10	2.1968	2.5550	2.4922	1.1004	3.5195	3.9519	2.1829	3.4316	4.2435		4.3609	1.7759	3.8647	4.2002	2.4734	4.9832	2.5431
H11	2.1968	2.5550	2.4922	3.5195	1.1004	2.1829	3.9519	3.4316	4.2435	4.3609		3.8647	1.7759	2.4734	4.2002	2.5431	4.9832
H12	2.1860	2.5039	3.0882	1.0997	2.8519	3.3794	2.1672	2.7508	3.6335	1.7759	3.8647		2.7018	4.0762	3.0783	4.1805	2.4696
H13	2.1860	2.5039	3.0882	2.8519	1.0997	2.1672	3.3794	2.7508	3.6335	3.8647	1.7759	2.7018		3.0783	4.0762	2.4696	4.1805
H14	2.8477	3.8529	2.6908	3.3951	2.1805	1.1135	2.7958	2.1649	2.5666	4.2002	2.4734	4.0762	3.0783		2.6427	1.7834	3.7828
H15	2.8477	3.8529	2.6908	2.1805	3.3951	2.7958	1.1135	2.1649	2.5666	2.4734	4.2002	3.0783	4.0762	2.6427		3.7828	1.7834
H16	3.5104	4.3509	3.8567	3.9476	2.1888	1.0983	3.4186	2.1096	2.3799	4.9832	2.5431	4.1805	2.4696	1.7834	3.7828		4.2113
H17	3.5104	4.3509	3.8567	2.1888	3.9476	3.4186	1.0983	2.1096	2.3799	2.5431	4.9832	2.4696	4.1805	3.7828	1.7834	4.2113

picture of Piperidine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.766	C1	C4	H10	110.454
C1	C4	H12	109.651	C1	C5	C6	110.766
C1	C5	H11	110.454	C1	C5	H13	109.651
H2	C1	H3	106.702	H2	C1	C4	110.316
H2	C1	C5	110.316	H3	C1	C4	109.225
H3	C1	C5	109.225	C4	C1	C5	110.952
C4	C7	N8	109.581	C4	C7	H15	108.782
C4	C7	H17	110.300	C5	C6	N8	109.581
C5	C6	H14	108.782	C5	C6	H16	110.300
C6	C5	H11	109.713	C6	C5	H13	108.543
C6	N8	C7	113.894	C6	N8	H9	113.088
C7	C4	H10	109.713	C7	C4	H12	108.543
C7	N8	H9	113.088	N8	C6	H14	112.084
N8	C6	H16	108.601	N8	C7	H15	112.084
N8	C7	H17	108.601	H10	C4	H12	107.638
H11	C5	H13	107.638	H14	C6	H16	107.471
H15	C7	H17	107.471

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.254
2	H	0.137
3	H	0.115
4	C	-0.209
5	C	-0.209
6	C	-0.244
7	C	-0.244
8	N	-0.313
9	H	0.255
10	H	0.122
11	H	0.122
12	H	0.126
13	H	0.126
14	H	0.099
15	H	0.099
16	H	0.137
17	H	0.137

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

	x	y	z	Total
	0.687	-0.593	0.000	0.907
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.958	0.225	0.000
y	0.225	-36.640	0.000
z	0.000	0.000	-38.410

Traceless
	x	y	z
x	-4.433	0.225	0.000
y	0.225	3.543	0.000
z	0.000	0.000	0.890

Polar
3z²-r²	1.779
x²-y²	-5.318
xy	0.225
xz	0.000
yz	0.000

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

	x	y	z
x	8.883	0.300	0.000
y	0.300	9.657	0.000
z	0.000	0.000	10.264

<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-121G

	hartrees
Energy at 0K	-44.711768
Energy at 298.15K	-44.725965
Nuclear repulsion energy	143.238124

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-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3481	3393	5.89
2	A'	3050	2973	106.13
3	A'	3031	2953	98.86
4	A'	3021	2944	76.77
5	A'	2977	2901	50.82
6	A'	2967	2891	38.41
7	A'	2963	2888	41.23
8	A'	1521	1482	4.53
9	A'	1508	1470	9.49
10	A'	1503	1465	4.66
11	A'	1394	1359	3.44
12	A'	1374	1339	0.81
13	A'	1337	1303	0.08
14	A'	1274	1242	6.63
15	A'	1187	1157	1.65
16	A'	1044	1018	3.03
17	A'	1011	985	6.09
18	A'	894	871	2.51
19	A'	855	833	18.06
20	A'	801	781	4.18
21	A'	626	610	181.86
22	A'	550	536	12.39
23	A'	429	418	3.67
24	A'	368	358	12.09
25	A'	228	222	8.48
26	A"	3047	2969	49.72
27	A"	3019	2942	107.15
28	A"	2971	2896	23.64
29	A"	2963	2888	54.17
30	A"	1505	1467	0.06
31	A"	1500	1462	7.65
32	A"	1480	1442	9.79
33	A"	1380	1345	3.82
34	A"	1364	1330	0.87
35	A"	1363	1328	2.18
36	A"	1297	1264	0.61
37	A"	1213	1182	18.42
38	A"	1130	1102	3.42
39	A"	1120	1091	16.68
40	A"	1074	1046	4.83
41	A"	955	931	4.76
42	A"	864	842	0.35
43	A"	810	790	0.16
44	A"	449	438	0.85
45	A"	224	218	0.07

Unscaled Zero Point Vibrational Energy (zpe) 34561.9 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 33680.5 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-121G

A	B	C
0.14475	0.14313	0.08171

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.651	1.339	0.000
H2	0.593	2.437	0.000
H3	1.724	1.080	0.000
C4	-0.011	0.760	1.284
C5	-0.011	0.760	-1.284
C6	-0.011	-0.798	-1.245
C7	-0.011	-0.798	1.245
N8	-0.600	-1.359	0.000
H9	-1.621	-1.322	0.000
H10	0.517	1.115	2.183
H11	0.517	1.115	-2.183
H12	-1.051	1.121	1.357
H13	-1.051	1.121	-1.357
H14	1.027	-1.160	-1.317
H15	1.027	-1.160	1.317
H16	-0.556	-1.211	-2.105
H17	-0.556	-1.211	2.105

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0999	1.1034	1.5563	1.5563	2.5604	2.5604	2.9746	3.4990	2.1981	2.1981	2.1876	2.1876	2.8499	2.8499	3.5198	3.5198
H2	1.0999		1.7667	2.1967	2.1967	3.5187	3.5187	3.9798	4.3626	2.5528	2.5528	2.5048	2.5048	3.8556	3.8556	4.3655	4.3655
H3	1.1034	1.7667		2.1822	2.1822	2.8441	2.8441	3.3696	4.1179	2.4945	2.4945	3.0891	3.0891	2.6908	2.6908	3.8572	3.8572
C4	1.5563	2.1967	2.1822		2.5674	2.9703	1.5585	2.5471	2.9280	1.1014	3.5242	1.1029	2.8604	3.3955	2.1835	3.9575	2.2035
C5	1.5563	2.1967	2.1822	2.5674		1.5585	2.9703	2.5471	2.9280	3.5242	1.1014	2.8604	1.1029	2.1835	3.3955	2.2035	3.9575
C6	2.5604	3.5187	2.8441	2.9703	1.5585		2.4904	1.4875	2.1011	3.9609	2.1949	3.3960	2.1854	1.1020	2.7882	1.0983	3.4189
C7	2.5604	3.5187	2.8441	1.5585	2.9703	2.4904		1.4875	2.1011	2.1949	3.9609	2.1854	3.3960	2.7882	1.1020	3.4189	1.0983
N8	2.9746	3.9798	3.3696	2.5471	2.5471	1.4875	1.4875		1.0210	3.4837	3.4837	2.8632	2.8632	2.1027	2.1027	2.1104	2.1104
H9	3.4990	4.3626	4.1179	2.9280	2.9280	2.1011	2.1011	1.0210		3.9080	3.9080	2.8522	2.8522	2.9612	2.9612	2.3610	2.3610
H10	2.1981	2.5528	2.4945	1.1014	3.5242	3.9609	2.1949	3.4837	3.9080		4.3651	1.7720	3.8708	4.2054	2.4876	4.9942	2.5628
H11	2.1981	2.5528	2.4945	3.5242	1.1014	2.1949	3.9609	3.4837	3.9080	4.3651		3.8708	1.7720	2.4876	4.2054	2.5628	4.9942
H12	2.1876	2.5048	3.0891	1.1029	2.8604	3.3960	2.1854	2.8632	2.8522	1.7720	3.8708		2.7131	4.0830	3.0862	4.2027	2.4985
H13	2.1876	2.5048	3.0891	2.8604	1.1029	2.1854	3.3960	2.8632	2.8522	3.8708	1.7720	2.7131		3.0862	4.0830	2.4985	4.2027
H14	2.8499	3.8556	2.6908	3.3955	2.1835	1.1020	2.7882	2.1027	2.9612	4.2054	2.4876	4.0830	3.0862		2.6339	1.7690	3.7705
H15	2.8499	3.8556	2.6908	2.1835	3.3955	2.7882	1.1020	2.1027	2.9612	2.4876	4.2054	3.0862	4.0830	2.6339		3.7705	1.7690
H16	3.5198	4.3655	3.8572	3.9575	2.2035	1.0983	3.4189	2.1104	2.3610	4.9942	2.5628	4.2027	2.4985	1.7690	3.7705		4.2093
H17	3.5198	4.3655	3.8572	2.2035	3.9575	3.4189	1.0983	2.1104	2.3610	2.5628	4.9942	2.4985	4.2027	3.7705	1.7690	4.2093

picture of Piperidine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.571	C1	C4	H10	110.427
C1	C4	H12	109.522	C1	C5	C6	110.571
C1	C5	H11	110.427	C1	C5	H13	109.522
H2	C1	H3	106.615	H2	C1	C4	110.405
H2	C1	C5	110.405	H3	C1	C4	109.076
H3	C1	C5	109.076	C4	C1	C5	111.139
C4	C7	N8	113.464	C4	C7	H15	109.105
C4	C7	H17	110.886	C5	C6	N8	113.464
C5	C6	H14	109.105	C5	C6	H16	110.886
C6	C5	H11	110.029	C6	C5	H13	109.206
C6	N8	C7	113.669	C6	N8	H9	112.442
C7	C4	H10	110.029	C7	C4	H12	109.206
C7	N8	H9	112.442	N8	C6	H14	107.650
N8	C6	H16	108.462	N8	C7	H15	107.650
N8	C7	H17	108.462	H10	C4	H12	107.007
H11	C5	H13	107.007	H14	C6	H16	107.028
H15	C7	H17	107.028

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.240
2	H	0.137
3	H	0.121
4	C	-0.230
5	C	-0.230
6	C	-0.280
7	C	-0.280
8	N	-0.266
9	H	0.242
10	H	0.125
11	H	0.125
12	H	0.110
13	H	0.110
14	H	0.134
15	H	0.134
16	H	0.143
17	H	0.143

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

	x	y	z	Total
	-0.433	1.196	0.000	1.272
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.194	0.292	0.000
y	0.292	-44.527	0.000
z	0.000	0.000	-38.306

Traceless
	x	y	z
x	4.223	0.292	0.000
y	0.292	-6.777	0.000
z	0.000	0.000	2.554

Polar
3z²-r²	5.109
x²-y²	7.333
xy	0.292
xz	0.000
yz	0.000

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

	x	y	z
x	9.033	0.291	0.000
y	0.291	9.266	0.000
z	0.000	0.000	10.252

<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-121G

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-121G

States and conformations

Conformer 1 (NH equatorial)

Conformer 2 (NH axial)

All results from a given calculation for C₅H₁₁N (Piperidine)