CCCBDB calculation results Page

using model chemistry: PBEPBE/6-31G

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	NH axial	¹A^'

State

Conformation

minimum conformation

conformer description

state description

yes

NH axial

¹A^'

Conformer 1 (NH equatorial)

Jump to S1C2

Vibrational Frequencies calculated at PBEPBE/6-31G

Rotational Constants (cm^-1) from geometry optimized at PBEPBE/6-31G
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBE/6-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (NH axial)

Jump to S1C1

Energy calculated at PBEPBE/6-31G

	hartrees
Energy at 0K	-251.492428
Energy at 298.15K	-251.506555
Nuclear repulsion energy	256.086442

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 PBEPBE/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3417	3369	3.17
2	A'	3033	2992	59.54
3	A'	3018	2977	61.31
4	A'	3010	2969	55.41
5	A'	2958	2917	81.26
6	A'	2955	2914	5.56
7	A'	2953	2912	20.31
8	A'	1493	1472	5.03
9	A'	1483	1462	9.86
10	A'	1474	1454	5.94
11	A'	1375	1356	1.38
12	A'	1355	1337	0.29
13	A'	1319	1300	0.01
14	A'	1261	1244	5.47
15	A'	1171	1155	1.85
16	A'	1040	1026	1.75
17	A'	1003	990	4.75
18	A'	901	889	5.48
19	A'	846	834	17.58
20	A'	810	799	2.92
21	A'	638	629	170.07
22	A'	541	534	6.87
23	A'	429	423	3.82
24	A'	375	369	10.50
25	A'	233	230	7.67
26	A"	3031	2989	37.10
27	A"	3009	2967	71.18
28	A"	2956	2916	0.68
29	A"	2951	2911	54.20
30	A"	1482	1462	1.04
31	A"	1471	1451	9.94
32	A"	1459	1439	3.39
33	A"	1359	1341	2.25
34	A"	1346	1327	1.21
35	A"	1341	1322	1.48
36	A"	1286	1269	0.89
37	A"	1199	1182	16.49
38	A"	1120	1104	1.08
39	A"	1096	1081	15.66
40	A"	1070	1056	5.47
41	A"	943	930	5.41
42	A"	864	852	0.40
43	A"	800	789	0.07
44	A"	448	442	1.21
45	A"	229	226	0.02

Unscaled Zero Point Vibrational Energy (zpe) 34275.2 cm^-1
Scaled (by 0.9862) Zero Point Vibrational Energy (zpe) 33802.2 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 PBEPBE/6-31G

A	B	C
0.14653	0.14450	0.08283

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

Geometric Data calculated at PBEPBE/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.649	1.329	0.000
H2	0.597	2.434	0.000
H3	1.726	1.062	0.000
C4	-0.010	0.755	1.275
C5	-0.010	0.755	-1.275
C6	-0.010	-0.793	-1.233
C7	-0.010	-0.793	1.233
N8	-0.605	-1.352	0.000
H9	-1.629	-1.266	0.000
H10	0.516	1.113	2.181
H11	0.516	1.113	-2.181
H12	-1.057	1.116	1.345
H13	-1.057	1.116	-1.345
H14	1.036	-1.156	-1.290
H15	1.036	-1.156	1.290
H16	-0.546	-1.215	-2.101
H17	-0.546	-1.215	2.101

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.1057	1.1099	1.5461	1.5461	2.5414	2.5414	2.9596	3.4529	2.1953	2.1953	2.1829	2.1829	2.8265	2.8265	3.5093	3.5093
H2	1.1057		1.7768	2.1943	2.1943	3.5074	3.5074	3.9718	4.3179	2.5506	2.5506	2.5068	2.5068	3.8394	3.8394	4.3628	4.3628
H3	1.1099	1.7768		2.1760	2.1760	2.8239	2.8239	3.3551	4.0830	2.4946	2.4946	3.0915	3.0915	2.6563	2.6563	3.8417	3.8417
C4	1.5461	2.1943	2.1760		2.5498	2.9466	1.5482	2.5327	2.8856	1.1071	3.5137	1.1093	2.8445	3.3646	2.1781	3.9450	2.2017
C5	1.5461	2.1943	2.1760	2.5498		1.5482	2.9466	2.5327	2.8856	3.5137	1.1071	2.8445	1.1093	2.1781	3.3646	2.2017	3.9450
C6	2.5414	3.5074	2.8239	2.9466	1.5482		2.4650	1.4780	2.0884	3.9447	2.1932	3.3739	2.1797	1.1089	2.7545	1.1042	3.4027
C7	2.5414	3.5074	2.8239	1.5482	2.9466	2.4650		1.4780	2.0884	2.1932	3.9447	2.1797	3.3739	2.7545	1.1089	3.4027	1.1042
N8	2.9596	3.9718	3.3551	2.5327	2.5327	1.4780	1.4780		1.0272	3.4766	3.4766	2.8462	2.8462	2.0962	2.0962	2.1065	2.1065
H9	3.4529	4.3179	4.0830	2.8856	2.8856	2.0884	2.0884	1.0272		3.8748	3.8748	2.7944	2.7944	2.9623	2.9623	2.3642	2.3642
H10	2.1953	2.5506	2.4946	1.1071	3.5137	3.9447	2.1932	3.4766	3.8748		4.3612	1.7806	3.8607	4.1788	2.4927	4.9881	2.5599
H11	2.1953	2.5506	2.4946	3.5137	1.1071	2.1932	3.9447	3.4766	3.8748	4.3612		3.8607	1.7806	2.4927	4.1788	2.5599	4.9881
H12	2.1829	2.5068	3.0915	1.1093	2.8445	3.3739	2.1797	2.8462	2.7944	1.7806	3.8607		2.6906	4.0598	3.0891	4.1916	2.5025
H13	2.1829	2.5068	3.0915	2.8445	1.1093	2.1797	3.3739	2.8462	2.7944	3.8607	1.7806	2.6906		3.0891	4.0598	2.5025	4.1916
H14	2.8265	3.8394	2.6563	3.3646	2.1781	1.1089	2.7545	2.0962	2.9623	4.1788	2.4927	4.0598	3.0891		2.5792	1.7790	3.7422
H15	2.8265	3.8394	2.6563	2.1781	3.3646	2.7545	1.1089	2.0962	2.9623	2.4927	4.1788	3.0891	4.0598	2.5792		3.7422	1.7790
H16	3.5093	4.3628	3.8417	3.9450	2.2017	1.1042	3.4027	2.1065	2.3642	4.9881	2.5599	4.1916	2.5025	1.7790	3.7422		4.2024
H17	3.5093	4.3628	3.8417	2.2017	3.9450	3.4027	1.1042	2.1065	2.3642	2.5599	4.9881	2.5025	4.1916	3.7422	1.7790	4.2024

picture of Piperidine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.431	C1	C4	H10	110.579
C1	C4	H12	109.485	C1	C5	C6	110.431
C1	C5	H11	110.579	C1	C5	H13	109.485
H2	C1	H3	106.631	H2	C1	C4	110.581
H2	C1	C5	110.581	H3	C1	C4	108.911
H3	C1	C5	108.911	C4	C1	C5	111.094
C4	C7	N8	113.610	C4	C7	H15	108.997
C4	C7	H17	111.102	C5	C6	N8	113.610
C5	C6	H14	108.997	C5	C6	H16	111.102
C6	C5	H11	110.269	C6	C5	H13	109.094
C6	N8	C7	113.003	C6	N8	H9	111.682
C7	C4	H10	110.269	C7	C4	H12	109.094
C7	N8	H9	111.682	N8	C6	H14	107.397
N8	C6	H16	108.461	N8	C7	H15	107.397
N8	C7	H17	108.461	H10	C4	H12	106.904
H11	C5	H13	106.904	H14	C6	H16	107.003
H15	C7	H17	107.003

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.275
2	H	0.142
3	H	0.139
4	C	-0.279
5	C	-0.279
6	C	-0.181
7	C	-0.181
8	N	-0.503
9	H	0.273
10	H	0.137
11	H	0.137
12	H	0.133
13	H	0.133
14	H	0.152
15	H	0.152
16	H	0.149
17	H	0.149

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

	x	y	z	Total
	-0.425	1.133	0.000	1.209
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.711	0.185	0.000
y	0.185	-43.576	0.000
z	0.000	0.000	-37.726

Traceless
	x	y	z
x	3.940	0.185	0.000
y	0.185	-6.357	0.000
z	0.000	0.000	2.418

Polar
3z²-r²	4.835
x²-y²	6.865
xy	0.185
xz	0.000
yz	0.000

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

	x	y	z
x	8.326	0.347	0.000
y	0.347	8.484	0.000
z	0.000	0.000	9.532

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

	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: PBEPBE/6-31G

States and conformations

Conformer 1 (NH equatorial)

Conformer 2 (NH axial)

All results from a given calculation for C₅H₁₁N (Piperidine)