CCCBDB calculation results Page

using model chemistry: B3LYP/aug-cc-pVDZ

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 B3LYP/aug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at B3LYP/aug-cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (NH axial)

Jump to S1C1

Energy calculated at B3LYP/aug-cc-pVDZ

	hartrees
Energy at 0K	-251.933578
Energy at 298.15K	-251.947838
Nuclear repulsion energy	257.779925

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3487	3384	1.08
2	A'	3075	2984	61.45
3	A'	3065	2974	57.36
4	A'	3057	2966	59.89
5	A'	3013	2924	73.18
6	A'	3010	2921	12.10
7	A'	3008	2919	14.52
8	A'	1485	1441	2.10
9	A'	1468	1424	10.18
10	A'	1466	1423	2.94
11	A'	1379	1339	4.10
12	A'	1364	1324	1.94
13	A'	1326	1287	0.20
14	A'	1267	1230	6.38
15	A'	1181	1146	1.75
16	A'	1042	1011	1.73
17	A'	1012	982	7.38
18	A'	909	882	3.57
19	A'	855	830	29.27
20	A'	816	792	0.43
21	A'	738	716	100.58
22	A'	548	532	3.03
23	A'	436	423	1.00
24	A'	377	365	6.06
25	A'	234	227	5.13
26	A"	3074	2983	42.22
27	A"	3056	2965	78.04
28	A"	3010	2921	0.22
29	A"	3004	2915	48.24
30	A"	1483	1439	7.04
31	A"	1465	1421	4.90
32	A"	1455	1412	3.43
33	A"	1366	1325	0.87
34	A"	1352	1312	1.34
35	A"	1332	1293	1.02
36	A"	1288	1250	0.92
37	A"	1206	1170	14.47
38	A"	1121	1088	17.97
39	A"	1114	1081	0.11
40	A"	1059	1028	3.91
41	A"	942	914	3.44
42	A"	874	848	0.03
43	A"	800	776	0.30
44	A"	456	443	0.77
45	A"	230	223	0.08

Unscaled Zero Point Vibrational Energy (zpe) 34650.8 cm^-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 33625.1 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/aug-cc-pVDZ

A	B	C
0.14892	0.14595	0.08389

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

Geometric Data calculated at B3LYP/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.640	1.329	0.000
H2	0.571	2.426	0.000
H3	1.714	1.081	0.000
C4	-0.009	0.747	1.265
C5	-0.009	0.747	-1.265
C6	-0.009	-0.790	-1.220
C7	-0.009	-0.790	1.220
N8	-0.600	-1.352	0.000
H9	-1.605	-1.183	0.000
H10	0.519	1.096	2.166
H11	0.519	1.096	-2.166
H12	-1.049	1.107	1.345
H13	-1.049	1.107	-1.345
H14	1.029	-1.156	-1.281
H15	1.029	-1.156	1.281
H16	-0.544	-1.206	-2.086
H17	-0.544	-1.206	2.086

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0999	1.1031	1.5361	1.5361	2.5295	2.5295	2.9539	3.3683	2.1815	2.1815	2.1706	2.1706	2.8224	2.8224	3.4892	3.4892
H2	1.0999		1.7660	2.1809	2.1809	3.4885	3.4885	3.9561	4.2143	2.5421	2.5421	2.4851	2.4851	3.8319	3.8319	4.3342	4.3342
H3	1.1031	1.7660		2.1641	2.1641	2.8213	2.8213	3.3583	4.0177	2.4736	2.4736	3.0739	3.0739	2.6670	2.6670	3.8315	3.8315
C4	1.5361	2.1809	2.1641		2.5302	2.9222	1.5379	2.5216	2.8057	1.1011	3.4888	1.1031	2.8329	3.3444	2.1682	3.9151	2.1848
C5	1.5361	2.1809	2.1641	2.5302		1.5379	2.9222	2.5216	2.8057	3.4888	1.1011	2.8329	1.1031	2.1682	3.3444	2.1848	3.9151
C6	2.5295	3.4885	2.8213	2.9222	1.5379		2.4403	1.4678	2.0466	3.9117	2.1751	3.3557	2.1666	1.1031	2.7332	1.0993	3.3746
C7	2.5295	3.4885	2.8213	1.5379	2.9222	2.4403		1.4678	2.0466	2.1751	3.9117	2.1666	3.3557	2.7332	1.1031	3.3746	1.0993
N8	2.9539	3.9561	3.3583	2.5216	2.5216	1.4678	1.4678		1.0186	3.4554	3.4554	2.8388	2.8388	2.0826	2.0826	2.0917	2.0917
H9	3.3683	4.2143	4.0177	2.8057	2.8057	2.0466	2.0466	1.0186		3.7944	3.7944	2.7133	2.7133	2.9295	2.9295	2.3400	2.3400
H10	2.1815	2.5421	2.4736	1.1011	3.4888	3.9117	2.1751	3.4554	3.7944		4.3314	1.7701	3.8456	4.1489	2.4726	4.9503	2.5370
H11	2.1815	2.5421	2.4736	3.4888	1.1011	2.1751	3.9117	3.4554	3.7944	4.3314		3.8456	1.7701	2.4726	4.1489	2.5370	4.9503
H12	2.1706	2.4851	3.0739	1.1031	2.8329	3.3557	2.1666	2.8388	2.7133	1.7701	3.8456		2.6909	4.0423	3.0731	4.1683	2.4798
H13	2.1706	2.4851	3.0739	2.8329	1.1031	2.1666	3.3557	2.8388	2.7133	3.8456	1.7701	2.6909		3.0731	4.0423	2.4798	4.1683
H14	2.8224	3.8319	2.6670	3.3444	2.1682	1.1031	2.7332	2.0826	2.9295	4.1489	2.4726	4.0423	3.0731		2.5627	1.7683	3.7172
H15	2.8224	3.8319	2.6670	2.1682	3.3444	2.7332	1.1031	2.0826	2.9295	2.4726	4.1489	3.0731	4.0423	2.5627		3.7172	1.7683
H16	3.4892	4.3342	3.8315	3.9151	2.1848	1.0993	3.3746	2.0917	2.3400	4.9503	2.5370	4.1683	2.4798	1.7683	3.7172		4.1716
H17	3.4892	4.3342	3.8315	2.1848	3.9151	3.3746	1.0993	2.0917	2.3400	2.5370	4.9503	2.4798	4.1683	3.7172	1.7683	4.1716

picture of Piperidine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.744	C1	C4	H10	110.536
C1	C4	H12	109.569	C1	C5	C6	110.744
C1	C5	H11	110.536	C1	C5	H13	109.569
H2	C1	H3	106.576	H2	C1	C4	110.564
H2	C1	C5	110.564	H3	C1	C4	109.065
H3	C1	C5	109.065	C4	C1	C5	110.889
C4	C7	N8	114.037	C4	C7	H15	109.260
C4	C7	H17	110.786	C5	C6	N8	114.037
C5	C6	H14	109.260	C5	C6	H16	110.786
C6	C5	H11	109.915	C6	C5	H13	109.139
C6	N8	C7	112.461	C6	N8	H9	109.471
C7	C4	H10	109.915	C7	C4	H12	109.139
C7	N8	H9	109.471	N8	C6	H14	107.354
N8	C6	H16	108.286	N8	C7	H15	107.354
N8	C7	H17	108.286	H10	C4	H12	106.849
H11	C5	H13	106.849	H14	C6	H16	106.818
H15	C7	H17	106.818

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.876
2	H	-0.384
3	H	-0.465
4	C	0.915
5	C	0.915
6	C	0.958
7	C	0.958
8	N	-0.207
9	H	-0.091
10	H	-0.406
11	H	-0.406
12	H	-0.452
13	H	-0.452
14	H	-0.442
15	H	-0.442
16	H	-0.438
17	H	-0.438

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

	x	y	z	Total
	-0.232	1.174	0.000	1.197
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.782	-0.319	0.000
y	-0.319	-44.452	0.000
z	0.000	0.000	-38.757

Traceless
	x	y	z
x	3.822	-0.319	0.000
y	-0.319	-6.182	0.000
z	0.000	0.000	2.360

Polar
3z²-r²	4.721
x²-y²	6.669
xy	-0.319
xz	0.000
yz	0.000

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

	x	y	z
x	9.567	0.396	0.000
y	0.396	10.564	0.000
z	0.000	0.000	11.068

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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All results from a given calculation for C5H11N (Piperidine)

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

Conformer 1 (NH equatorial)

Conformer 2 (NH axial)

All results from a given calculation for C₅H₁₁N (Piperidine)