CCCBDB calculation results Page

using model chemistry: B3LYP/aug-cc-pVTZ

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-pVTZ

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

Geometric Data calculated at B3LYP/aug-cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (NH axial)

Jump to S1C1

Energy calculated at B3LYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-252.000831
Energy at 298.15K	-252.015105
Nuclear repulsion energy	258.609574

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-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3497	3383	0.83
2	A'	3060	2961	51.02
3	A'	3050	2950	59.21
4	A'	3043	2944	64.69
5	A'	3004	2907	68.54
6	A'	3000	2902	19.62
7	A'	2996	2899	3.94
8	A'	1503	1454	2.53
9	A'	1488	1440	10.05
10	A'	1486	1438	2.34
11	A'	1397	1352	3.70
12	A'	1377	1332	1.84
13	A'	1338	1295	0.28
14	A'	1281	1239	6.04
15	A'	1189	1151	1.57
16	A'	1045	1011	2.08
17	A'	1012	979	6.46
18	A'	910	880	6.14
19	A'	859	831	24.90
20	A'	813	787	2.07
21	A'	735	712	104.85
22	A'	552	534	3.08
23	A'	438	424	1.05
24	A'	375	363	5.80
25	A'	232	224	5.33
26	A"	3059	2960	47.41
27	A"	3041	2942	75.31
28	A"	3002	2904	0.61
29	A"	2993	2896	38.46
30	A"	1496	1447	5.55
31	A"	1484	1436	3.65
32	A"	1472	1424	5.63
33	A"	1381	1336	1.44
34	A"	1366	1321	0.71
35	A"	1356	1312	1.12
36	A"	1301	1259	0.76
37	A"	1212	1173	12.11
38	A"	1127	1090	3.41
39	A"	1111	1075	19.72
40	A"	1062	1028	3.08
41	A"	951	920	3.67
42	A"	870	841	0.02
43	A"	806	780	0.41
44	A"	458	443	0.74
45	A"	229	222	0.08

Unscaled Zero Point Vibrational Energy (zpe) 34727.3 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 33598.6 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-pVTZ

A	B	C
0.14975	0.14680	0.08426

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

Geometric Data calculated at B3LYP/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.636	1.327	0.000
H2	0.567	2.416	0.000
H3	1.704	1.083	0.000
C4	-0.010	0.746	1.262
C5	-0.010	0.746	-1.262
C6	-0.010	-0.788	-1.218
C7	-0.010	-0.788	1.218
N8	-0.595	-1.350	0.000
H9	-1.597	-1.202	0.000
H10	0.514	1.094	2.157
H11	0.514	1.094	-2.157
H12	-1.042	1.102	1.342
H13	-1.042	1.102	-1.342
H14	1.022	-1.149	-1.285
H15	1.022	-1.149	1.285
H16	-0.542	-1.200	-2.077
H17	-0.542	-1.200	2.077

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0919	1.0954	1.5324	1.5324	2.5240	2.5240	2.9463	3.3733	2.1730	2.1730	2.1608	2.1608	2.8159	2.8159	3.4763	3.4763
H2	1.0919		1.7522	2.1719	2.1719	3.4759	3.4759	3.9418	4.2161	2.5307	2.5307	2.4738	2.4738	3.8172	3.8172	4.3153	4.3153
H3	1.0954	1.7522		2.1551	2.1551	2.8142	2.8142	3.3474	4.0146	2.4638	2.4638	3.0569	3.0569	2.6643	2.6643	3.8169	3.8169
C4	1.5324	2.1719	2.1551		2.5249	2.9163	1.5340	2.5159	2.8118	1.0932	3.4767	1.0952	2.8243	3.3383	2.1579	3.9014	2.1755
C5	1.5324	2.1719	2.1551	2.5249		1.5340	2.9163	2.5159	2.8118	3.4767	1.0932	2.8243	1.0952	2.1579	3.3383	2.1755	3.9014
C6	2.5240	3.4759	2.8142	2.9163	1.5340		2.4365	1.4639	2.0433	3.8995	2.1668	3.3455	2.1569	1.0953	2.7313	1.0912	3.3633
C7	2.5240	3.4759	2.8142	1.5340	2.9163	2.4365		1.4639	2.0433	2.1668	3.8995	2.1569	3.3455	2.7313	1.0953	3.3633	1.0912
N8	2.9463	3.9418	3.3474	2.5159	2.5159	1.4639	1.4639		1.0134	3.4431	3.4431	2.8312	2.8312	2.0747	2.0747	2.0832	2.0832
H9	3.3733	4.2161	4.0146	2.8118	2.8118	2.0433	2.0433	1.0134		3.7917	3.7917	2.7233	2.7233	2.9176	2.9176	2.3298	2.3298
H10	2.1730	2.5307	2.4638	1.0932	3.4767	3.8995	2.1668	3.4431	3.7917		4.3140	1.7564	3.8294	4.1396	2.4600	4.9298	2.5262
H11	2.1730	2.5307	2.4638	3.4767	1.0932	2.1668	3.8995	3.4431	3.7917	4.3140		3.8294	1.7564	2.4600	4.1396	2.5262	4.9298
H12	2.1608	2.4738	3.0569	1.0952	2.8243	3.3455	2.1569	2.8312	2.7233	1.7564	3.8294		2.6841	4.0287	3.0551	4.1521	2.4678
H13	2.1608	2.4738	3.0569	2.8243	1.0952	2.1569	3.3455	2.8312	2.7233	3.8294	1.7564	2.6841		3.0551	4.0287	2.4678	4.1521
H14	2.8159	3.8172	2.6643	3.3383	2.1579	1.0953	2.7313	2.0747	2.9176	4.1396	2.4600	4.0287	3.0551		2.5695	1.7537	3.7080
H15	2.8159	3.8172	2.6643	2.1579	3.3383	2.7313	1.0953	2.0747	2.9176	2.4600	4.1396	3.0551	4.0287	2.5695		3.7080	1.7537
H16	3.4763	4.3153	3.8169	3.9014	2.1755	1.0912	3.3633	2.0832	2.3298	4.9298	2.5262	4.1521	2.4678	1.7537	3.7080		4.1541
H17	3.4763	4.3153	3.8169	2.1755	3.9014	3.3633	1.0912	2.0832	2.3298	2.5262	4.9298	2.4678	4.1521	3.7080	1.7537	4.1541

picture of Piperidine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.797	C1	C4	H10	110.596
C1	C4	H12	109.516	C1	C5	C6	110.797
C1	C5	H11	110.596	C1	C5	H13	109.516
H2	C1	H3	106.462	H2	C1	C4	110.589
H2	C1	C5	110.589	H3	C1	C4	109.065
H3	C1	C5	109.065	C4	C1	C5	110.944
C4	C7	N8	114.096	C4	C7	H15	109.170
C4	C7	H17	110.799	C5	C6	N8	114.096
C5	C6	H14	109.170	C5	C6	H16	110.799
C6	C5	H11	109.987	C6	C5	H13	109.098
C6	N8	C7	112.649	C6	N8	H9	109.808
C7	C4	H10	109.987	C7	C4	H12	109.098
C7	N8	H9	109.808	N8	C6	H14	107.453
N8	C6	H16	108.354	N8	C7	H15	107.453
N8	C7	H17	108.354	H10	C4	H12	106.749
H11	C5	H13	106.749	H14	C6	H16	106.656
H15	C7	H17	106.656

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.203
2	H	0.162
3	H	0.113
4	C	-0.254
5	C	-0.254
6	C	-0.234
7	C	-0.234
8	N	-0.339
9	H	-0.106
10	H	0.194
11	H	0.194
12	H	0.098
13	H	0.098
14	H	0.151
15	H	0.151
16	H	0.232
17	H	0.232

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

	x	y	z	Total
	-0.252	1.152	0.000	1.179
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.641	-0.228	0.000
y	-0.228	-44.173	0.000
z	0.000	0.000	-38.576

Traceless
	x	y	z
x	3.733	-0.228	0.000
y	-0.228	-6.064	0.000
z	0.000	0.000	2.331

Polar
3z²-r²	4.662
x²-y²	6.532
xy	-0.228
xz	0.000
yz	0.000

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

	x	y	z
x	9.463	0.396	0.000
y	0.396	10.447	0.000
z	0.000	0.000	10.928

<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-pVTZ

States and conformations

Conformer 1 (NH equatorial)

Conformer 2 (NH axial)

All results from a given calculation for C₅H₁₁N (Piperidine)