CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	NH equatorial	¹A^'

Energy calculated at B3LYP/6-311+G(3df,2p)

	hartrees
Energy at 0K	-251.994170
Energy at 298.15K	-252.008504
Nuclear repulsion energy	259.035694

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/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3533	3417	0.25
2	A'	3060	2959	81.55
3	A'	3052	2952	4.22
4	A'	3046	2945	64.92
5	A'	3015	2916	15.87
6	A'	2997	2898	25.55
7	A'	2890	2795	154.86
8	A'	1510	1460	2.38
9	A'	1495	1446	7.45
10	A'	1489	1440	6.86
11	A'	1418	1371	2.48
12	A'	1379	1334	0.18
13	A'	1312	1269	1.08
14	A'	1287	1244	3.03
15	A'	1168	1129	4.09
16	A'	1062	1027	9.09
17	A'	1048	1013	1.91
18	A'	903	873	2.92
19	A'	868	840	9.38
20	A'	817	790	0.25
21	A'	750	725	78.86
22	A'	545	527	23.86
23	A'	435	420	7.50
24	A'	392	379	1.22
25	A'	243	235	1.42
26	A"	3054	2954	9.81
27	A"	3051	2950	92.69
28	A"	3016	2916	26.41
29	A"	2885	2790	33.02
30	A"	1498	1449	0.00
31	A"	1486	1437	0.93
32	A"	1478	1429	6.42
33	A"	1374	1329	1.05
34	A"	1364	1319	3.74
35	A"	1346	1302	23.36
36	A"	1294	1251	1.92
37	A"	1184	1145	6.60
38	A"	1169	1131	2.42
39	A"	1128	1091	19.52
40	A"	1062	1027	1.77
41	A"	980	948	0.88
42	A"	877	848	0.24
43	A"	820	793	0.74
44	A"	453	438	0.78
45	A"	244	236	0.31

Unscaled Zero Point Vibrational Energy (zpe) 34738.4 cm^-1
Scaled (by 0.967) Zero Point Vibrational Energy (zpe) 33592.0 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/6-311+G(3df,2p)

A	B	C
0.15082	0.14823	0.08452

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

Geometric Data calculated at B3LYP/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.630	1.332	0.000
H2	0.555	2.421	0.000
H3	1.699	1.093	0.000
C4	-0.015	0.750	1.263
C5	-0.015	0.750	-1.263
C6	-0.015	-0.778	-1.216
C7	-0.015	-0.778	1.216
N8	-0.684	-1.236	0.000
H9	-0.771	-2.244	0.000
H10	0.514	1.091	2.156
H11	0.514	1.091	-2.156
H12	-1.049	1.098	1.342
H13	-1.049	1.098	-1.342
H14	1.028	-1.135	-1.275
H15	1.028	-1.135	1.275
H16	-0.546	-1.186	-2.078
H17	-0.546	-1.186	2.078

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0922	1.0955	1.5329	1.5329	2.5191	2.5191	2.8843	3.8405	2.1721	2.1721	2.1618	2.1618	2.8054	2.8054	3.4698	3.4698
H2	1.0922		1.7533	2.1714	2.1714	3.4700	3.4700	3.8617	4.8504	2.5333	2.5333	2.4749	2.4749	3.8078	3.8078	4.3063	4.3063
H3	1.0955	1.7533		2.1565	2.1565	2.8135	2.8135	3.3315	4.1515	2.4599	2.4599	3.0577	3.0577	2.6529	2.6529	3.8142	3.8142
C4	1.5329	2.1714	2.1565		2.5258	2.9119	1.5284	2.4465	3.3360	1.0925	3.4761	1.0932	2.8243	3.3290	2.1546	3.8977	2.1663
C5	1.5329	2.1714	2.1565	2.5258		1.5284	2.9119	2.4465	3.3360	3.4761	1.0925	2.8243	1.0932	2.1546	3.3290	2.1663	3.8977
C6	2.5191	3.4700	2.8135	2.9119	1.5284		2.4321	1.4613	2.0493	3.8914	2.1581	3.3366	2.1454	1.1046	2.7242	1.0914	3.3617
C7	2.5191	3.4700	2.8135	1.5284	2.9119	2.4321		1.4613	2.0493	2.1581	3.8914	2.1454	3.3366	2.7242	1.1046	3.3617	1.0914
N8	2.8843	3.8617	3.3315	2.4465	2.4465	1.4613	1.4613		1.0116	3.3909	3.3909	2.7173	2.7173	2.1368	2.1368	2.0836	2.0836
H9	3.8405	4.8504	4.1515	3.3360	3.3360	2.0493	2.0493	1.0116		4.1741	4.1741	3.6122	3.6122	2.4685	2.4685	2.3432	2.3432
H10	2.1721	2.5333	2.4599	1.0925	3.4761	3.8914	2.1581	3.3909	4.1741		4.3113	1.7611	3.8311	4.1220	2.4492	4.9229	2.5128
H11	2.1721	2.5333	2.4599	3.4761	1.0925	2.1581	3.8914	3.3909	4.1741	4.3113		3.8311	1.7611	2.4492	4.1220	2.5128	4.9229
H12	2.1618	2.4749	3.0577	1.0932	2.8243	3.3366	2.1454	2.7173	3.6122	1.7611	3.8311		2.6850	4.0188	3.0504	4.1439	2.4518
H13	2.1618	2.4749	3.0577	2.8243	1.0932	2.1454	3.3366	2.7173	3.6122	3.8311	1.7611	2.6850		3.0504	4.0188	2.4518	4.1439
H14	2.8054	3.8078	2.6529	3.3290	2.1546	1.1046	2.7242	2.1368	2.4685	4.1220	2.4492	4.0188	3.0504		2.5496	1.7678	3.7045
H15	2.8054	3.8078	2.6529	2.1546	3.3290	2.7242	1.1046	2.1368	2.4685	2.4492	4.1220	3.0504	4.0188	2.5496		3.7045	1.7678
H16	3.4698	4.3063	3.8142	3.8977	2.1663	1.0914	3.3617	2.0836	2.3432	4.9229	2.5128	4.1439	2.4518	1.7678	3.7045		4.1569
H17	3.4698	4.3063	3.8142	2.1663	3.8977	3.3617	1.0914	2.0836	2.3432	2.5128	4.9229	2.4518	4.1439	3.7045	1.7678	4.1569

picture of Piperidine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.751	C1	C4	H10	110.532
C1	C4	H12	109.673	C1	C5	C6	110.751
C1	C5	H11	110.532	C1	C5	H13	109.673
H2	C1	H3	106.531	H2	C1	C4	110.492
H2	C1	C5	110.492	H3	C1	C4	109.129
H3	C1	C5	109.129	C4	C1	C5	110.948
C4	C7	N8	109.811	C4	C7	H15	108.762
C4	C7	H17	110.450	C5	C6	N8	109.811
C5	C6	H14	108.762	C5	C6	H16	110.450
C6	C5	H11	109.735	C6	C5	H13	108.704
C6	N8	C7	112.650	C6	N8	H9	110.615
C7	C4	H10	109.735	C7	C4	H12	108.704
C7	N8	H9	110.615	N8	C6	H14	112.017
N8	C6	H16	108.555	N8	C7	H15	112.017
N8	C7	H17	108.555	H10	C4	H12	107.365
H11	C5	H13	107.365	H14	C6	H16	107.217
H15	C7	H17	107.217

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.239
2	H	0.129
3	H	0.161
4	C	-0.137
5	C	-0.137
6	C	-0.120
7	C	-0.120
8	N	-0.837
9	H	0.200
10	H	0.128
11	H	0.128
12	H	0.155
13	H	0.155
14	H	0.140
15	H	0.140
16	H	0.127
17	H	0.127

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

	x	y	z	Total
	0.723	-0.410	0.000	0.831
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.030	-0.149	0.000
y	-0.149	-37.171	0.000
z	0.000	0.000	-38.626

Traceless
	x	y	z
x	-4.131	-0.149	0.000
y	-0.149	3.157	0.000
z	0.000	0.000	0.974

Polar
3z²-r²	1.948
x²-y²	-4.859
xy	-0.149
xz	0.000
yz	0.000

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

	x	y	z
x	9.528	0.334	0.000
y	0.334	10.343	0.000
z	0.000	0.000	10.799

<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/6-311+G(3df,2p)

States and conformations

	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/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₅H₁₁N (Piperidine)