CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-252.002152
Energy at 298.15K	-252.016508
HF Energy	-252.002152
Nuclear repulsion energy	259.090890

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 B3LYPultrafine/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3530	3415	0.22
2	A'	3062	2963	81.46
3	A'	3056	2956	4.16
4	A'	3049	2950	65.61
5	A'	3019	2921	17.22
6	A'	2999	2902	25.50
7	A'	2894	2800	156.82
8	A'	1511	1462	2.40
9	A'	1495	1446	6.96
10	A'	1487	1439	6.76
11	A'	1420	1374	2.72
12	A'	1382	1338	0.17
13	A'	1313	1270	1.01
14	A'	1289	1247	3.05
15	A'	1169	1131	3.97
16	A'	1063	1028	8.98
17	A'	1047	1013	1.90
18	A'	904	875	3.02
19	A'	870	841	9.17
20	A'	817	791	0.22
21	A'	753	728	77.74
22	A'	546	528	23.34
23	A'	435	421	7.32
24	A'	395	382	1.31
25	A'	241	233	1.35
26	A"	3057	2958	9.67
27	A"	3054	2955	93.58
28	A"	3019	2921	25.62
29	A"	2889	2795	33.01
30	A"	1500	1451	0.13
31	A"	1489	1440	1.82
32	A"	1478	1430	5.02
33	A"	1377	1332	0.93
34	A"	1367	1322	3.48
35	A"	1349	1305	23.08
36	A"	1296	1253	1.96
37	A"	1184	1146	5.85
38	A"	1171	1133	3.11
39	A"	1127	1091	19.88
40	A"	1062	1027	1.88
41	A"	981	949	0.80
42	A"	878	849	0.21
43	A"	821	795	0.78
44	A"	453	439	0.77
45	A"	248	240	0.31

Unscaled Zero Point Vibrational Energy (zpe) 34771.0 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 33641.0 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 B3LYPultrafine/aug-cc-pVTZ

A	B	C
0.15087	0.14830	0.08454

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

Geometric Data calculated at B3LYPultrafine/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.628	1.333	0.000
H2	0.550	2.422	0.000
H3	1.697	1.096	0.000
C4	-0.016	0.750	1.263
C5	-0.016	0.750	-1.263
C6	-0.016	-0.778	-1.218
C7	-0.016	-0.778	1.218
N8	-0.679	-1.240	0.000
H9	-0.768	-2.247	0.000
H10	0.512	1.094	2.156
H11	0.512	1.094	-2.156
H12	-1.049	1.096	1.341
H13	-1.049	1.096	-1.341
H14	1.027	-1.134	-1.282
H15	1.027	-1.134	1.282
H16	-0.549	-1.182	-2.080
H17	-0.549	-1.182	2.080

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0918	1.0948	1.5332	1.5332	2.5207	2.5207	2.8860	3.8427	2.1719	2.1719	2.1607	2.1607	2.8086	2.8086	3.4696	3.4696
H2	1.0918		1.7532	2.1707	2.1707	3.4703	3.4703	3.8627	4.8515	2.5323	2.5323	2.4727	2.4727	3.8099	3.8099	4.3039	4.3039
H3	1.0948	1.7532		2.1563	2.1563	2.8160	2.8160	3.3322	4.1538	2.4596	2.4596	3.0563	3.0563	2.6582	2.6582	3.8159	3.8159
C4	1.5332	2.1707	2.1563		2.5270	2.9140	1.5287	2.4488	3.3384	1.0921	3.4765	1.0926	2.8236	3.3340	2.1534	3.8981	2.1644
C5	1.5332	2.1707	2.1563	2.5270		1.5287	2.9140	2.4488	3.3384	3.4765	1.0921	2.8236	1.0926	2.1534	3.3340	2.1644	3.8981
C6	2.5207	3.4703	2.8160	2.9140	1.5287		2.4355	1.4615	2.0510	3.8936	2.1589	3.3360	2.1436	1.1038	2.7317	1.0912	3.3647
C7	2.5207	3.4703	2.8160	1.5287	2.9140	2.4355		1.4615	2.0510	2.1589	3.8936	2.1436	3.3360	2.7317	1.1038	3.3647	1.0912
N8	2.8860	3.8627	3.3322	2.4488	2.4488	1.4615	1.4615		1.0110	3.3927	3.3927	2.7191	2.7191	2.1366	2.1366	2.0846	2.0846
H9	3.8427	4.8515	4.1538	3.3384	3.3384	2.0510	2.0510	1.0110		4.1767	4.1767	3.6131	3.6131	2.4707	2.4707	2.3467	2.3467
H10	2.1719	2.5323	2.4596	1.0921	3.4765	3.8936	2.1589	3.3927	4.1767		4.3110	1.7611	3.8297	4.1281	2.4474	4.9237	2.5122
H11	2.1719	2.5323	2.4596	3.4765	1.0921	2.1589	3.8936	3.3927	4.1767	4.3110		3.8297	1.7611	2.4474	4.1281	2.5122	4.9237
H12	2.1607	2.4727	3.0563	1.0926	2.8236	3.3360	2.1436	2.7191	3.6131	1.7611	3.8297		2.6827	4.0205	3.0475	4.1407	2.4468
H13	2.1607	2.4727	3.0563	2.8236	1.0926	2.1436	3.3360	2.7191	3.6131	3.8297	1.7611	2.6827		3.0475	4.0205	2.4468	4.1407
H14	2.8086	3.8099	2.6582	3.3340	2.1534	1.1038	2.7317	2.1366	2.4707	4.1281	2.4474	4.0205	3.0475		2.5637	1.7670	3.7129
H15	2.8086	3.8099	2.6582	2.1534	3.3340	2.7317	1.1038	2.1366	2.4707	2.4474	4.1281	3.0475	4.0205	2.5637		3.7129	1.7670
H16	3.4696	4.3039	3.8159	3.8981	2.1644	1.0912	3.3647	2.0846	2.3467	4.9237	2.5122	4.1407	2.4468	1.7670	3.7129		4.1595
H17	3.4696	4.3039	3.8159	2.1644	3.8981	3.3647	1.0912	2.0846	2.3467	2.5122	4.9237	2.4468	4.1407	3.7129	1.7670	4.1595

picture of Piperidine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.822	C1	C4	H10	110.516
C1	C4	H12	109.601	C1	C5	C6	110.822
C1	C5	H11	110.516	C1	C5	H13	109.601
H2	C1	H3	106.600	H2	C1	C4	110.437
H2	C1	C5	110.437	H3	C1	C4	109.132
H3	C1	C5	109.132	C4	C1	C5	110.986
C4	C7	N8	109.934	C4	C7	H15	108.693
C4	C7	H17	110.293	C5	C6	N8	109.934
C5	C6	H14	108.693	C5	C6	H16	110.293
C6	C5	H11	109.807	C6	C5	H13	108.580
C6	N8	C7	112.855	C6	N8	H9	110.784
C7	C4	H10	109.807	C7	C4	H12	108.580
C7	N8	H9	110.784	N8	C6	H14	112.033
N8	C6	H16	108.632	N8	C7	H15	112.033
N8	C7	H17	108.632	H10	C4	H12	107.432
H11	C5	H13	107.432	H14	C6	H16	107.221
H15	C7	H17	107.221

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.206
2	H	0.150
3	H	0.154
4	C	-0.305
5	C	-0.305
6	C	-0.197
7	C	-0.197
8	N	-0.332
9	H	-0.089
10	H	0.197
11	H	0.197
12	H	0.106
13	H	0.106
14	H	0.111
15	H	0.111
16	H	0.250
17	H	0.250

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

	x	y	z	Total
	0.716	-0.407	0.000	0.824
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.009	-0.150	0.000
y	-0.150	-37.215	0.000
z	0.000	0.000	-38.652

Traceless
	x	y	z
x	-4.075	-0.150	0.000
y	-0.150	3.115	0.000
z	0.000	0.000	0.960

Polar
3z²-r²	1.920
x²-y²	-4.793
xy	-0.150
xz	0.000
yz	0.000

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

	x	y	z
x	9.692	0.322	0.000
y	0.322	10.476	0.000
z	0.000	0.000	10.929

<r²> (average value of r²) Å²

<r²>	158.672
(<r²>)^1/2	12.597

All results from a given calculation for C₅H₁₁N (Piperidine)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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: B3LYPultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₁₁N (Piperidine)