CCCBDB calculation results Page

using model chemistry: HF/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 HF/cc-pVTZ

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

Geometric Data calculated at HF/cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (NH axial)

Jump to S1C1

Energy calculated at HF/cc-pVTZ

	hartrees
Energy at 0K	-250.275898
Energy at 298.15K	-250.290611
Nuclear repulsion energy	260.094420

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 HF/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3736	3400	0.21
2	A'	3200	2912	79.86
3	A'	3185	2899	98.72
4	A'	3182	2896	81.50
5	A'	3147	2864	59.53
6	A'	3136	2854	33.78
7	A'	3130	2849	15.38
8	A'	1631	1485	1.49
9	A'	1617	1471	5.37
10	A'	1608	1464	4.54
11	A'	1527	1389	8.40
12	A'	1507	1372	0.98
13	A'	1450	1320	0.47
14	A'	1385	1260	8.56
15	A'	1297	1180	2.62
16	A'	1130	1028	3.12
17	A'	1090	992	11.20
18	A'	976	889	13.71
19	A'	933	850	29.25
20	A'	867	789	5.14
21	A'	829	755	94.99
22	A'	598	544	1.72
23	A'	468	426	1.12
24	A'	409	372	5.48
25	A'	254	231	4.21
26	A"	3196	2909	72.57
27	A"	3176	2891	104.91
28	A"	3142	2859	5.27
29	A"	3128	2847	24.79
30	A"	1629	1482	12.88
31	A"	1614	1469	1.32
32	A"	1600	1456	4.88
33	A"	1506	1371	1.04
34	A"	1496	1361	2.02
35	A"	1469	1337	1.00
36	A"	1402	1276	0.66
37	A"	1316	1197	14.48
38	A"	1226	1116	26.35
39	A"	1209	1100	0.07
40	A"	1131	1029	2.49
41	A"	1028	935	3.52
42	A"	931	847	0.11
43	A"	875	796	0.51
44	A"	489	445	0.63
45	A"	253	230	0.09

Unscaled Zero Point Vibrational Energy (zpe) 37052.4 cm^-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 33721.3 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 HF/cc-pVTZ

A	B	C
0.15127	0.14850	0.08523

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

Geometric Data calculated at HF/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.636	1.321	0.000
H2	0.562	2.403	0.000
H3	1.697	1.082	0.000
C4	-0.009	0.740	1.258
C5	-0.009	0.740	-1.258
C6	-0.009	-0.788	-1.210
C7	-0.009	-0.788	1.210
N8	-0.598	-1.334	0.000
H9	-1.583	-1.174	0.000
H10	0.510	1.085	2.147
H11	0.510	1.085	-2.147
H12	-1.035	1.095	1.335
H13	-1.035	1.095	-1.335
H14	1.014	-1.148	-1.274
H15	1.014	-1.148	1.274
H16	-0.536	-1.195	-2.064
H17	-0.536	-1.195	2.064

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0845	1.0878	1.5285	1.5285	2.5157	2.5157	2.9281	3.3392	2.1635	2.1635	2.1508	2.1508	2.8046	2.8046	3.4598	3.4598
H2	1.0845		1.7417	2.1622	2.1622	3.4603	3.4603	3.9134	4.1711	2.5201	2.5201	2.4588	2.4588	3.8004	3.8004	4.2918	4.2918
H3	1.0878	1.7417		2.1474	2.1474	2.8060	2.8060	3.3327	3.9814	2.4533	2.4533	3.0409	3.0409	2.6583	2.6583	3.7998	3.7998
C4	1.5285	2.1622	2.1474		2.5156	2.9025	1.5284	2.4961	2.7788	1.0856	3.4611	1.0881	2.8108	3.3202	2.1478	3.8808	2.1620
C5	1.5285	2.1622	2.1474	2.5156		1.5284	2.9025	2.4961	2.7788	3.4611	1.0856	2.8108	1.0881	2.1478	3.3202	2.1620	3.8808
C6	2.5157	3.4603	2.8060	2.9025	1.5284		2.4203	1.4524	2.0227	3.8786	2.1569	3.3277	2.1474	1.0868	2.7109	1.0834	3.3417
C7	2.5157	3.4603	2.8060	1.5284	2.9025	2.4203		1.4524	2.0227	2.1569	3.8786	2.1474	3.3277	2.7109	1.0868	3.3417	1.0834
N8	2.9281	3.9134	3.3327	2.4961	2.4961	1.4524	1.4524		0.9986	3.4185	3.4185	2.8059	2.8059	2.0630	2.0630	2.0700	2.0700
H9	3.3392	4.1711	3.9814	2.7788	2.7788	2.0227	2.0227	0.9986		3.7536	3.7536	2.6886	2.6886	2.8932	2.8932	2.3150	2.3150
H10	2.1635	2.5201	2.4533	1.0856	3.4611	3.8786	2.1569	3.4185	3.7536		4.2936	1.7451	3.8092	4.1162	2.4498	4.9018	2.5098
H11	2.1635	2.5201	2.4533	3.4611	1.0856	2.1569	3.8786	3.4185	3.7536	4.2936		3.8092	1.7451	2.4498	4.1162	2.5098	4.9018
H12	2.1508	2.4588	3.0409	1.0881	2.8108	3.3277	2.1474	2.8059	2.6886	1.7451	3.8092		2.6701	4.0047	3.0387	4.1292	2.4548
H13	2.1508	2.4588	3.0409	2.8108	1.0881	2.1474	3.3277	2.8059	2.6886	3.8092	1.7451	2.6701		3.0387	4.0047	2.4548	4.1292
H14	2.8046	3.8004	2.6583	3.3202	2.1478	1.0868	2.7109	2.0630	2.8932	4.1162	2.4498	4.0047	3.0387		2.5484	1.7406	3.6812
H15	2.8046	3.8004	2.6583	2.1478	3.3202	2.7109	1.0868	2.0630	2.8932	2.4498	4.1162	3.0387	4.0047	2.5484		3.6812	1.7406
H16	3.4598	4.2918	3.7998	3.8808	2.1620	1.0834	3.3417	2.0700	2.3150	4.9018	2.5098	4.1292	2.4548	1.7406	3.6812		4.1289
H17	3.4598	4.2918	3.7998	2.1620	3.8808	3.3417	1.0834	2.0700	2.3150	2.5098	4.9018	2.4548	4.1292	3.6812	1.7406	4.1289

picture of Piperidine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.763	C1	C4	H10	110.569
C1	C4	H12	109.412	C1	C5	C6	110.763
C1	C5	H11	110.569	C1	C5	H13	109.412
H2	C1	H3	106.594	H2	C1	C4	110.531
H2	C1	C5	110.531	H3	C1	C4	109.163
H3	C1	C5	109.163	C4	C1	C5	110.751
C4	C7	N8	113.709	C4	C7	H15	109.261
C4	C7	H17	110.587	C5	C6	N8	113.709
C5	C6	H14	109.261	C5	C6	H16	110.587
C6	C5	H11	110.045	C6	C5	H13	109.152
C6	N8	C7	112.857	C6	N8	H9	109.841
C7	C4	H10	110.045	C7	C4	H12	109.152
C7	N8	H9	109.841	N8	C6	H14	107.801
N8	C6	H16	108.563	N8	C7	H15	107.801
N8	C7	H17	108.563	H10	C4	H12	106.806
H11	C5	H13	106.806	H14	C6	H16	106.646
H15	C7	H17	106.646

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.196
2	H	0.111
3	H	0.092
4	C	-0.202
5	C	-0.202
6	C	-0.095
7	C	-0.095
8	N	-0.270
9	H	0.096
10	H	0.104
11	H	0.104
12	H	0.085
13	H	0.085
14	H	0.085
15	H	0.085
16	H	0.107
17	H	0.107

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

	x	y	z	Total
	-0.263	1.124	0.000	1.154
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.167	-0.287	0.000
y	-0.287	-43.789	0.000
z	0.000	0.000	-38.297

Traceless
	x	y	z
x	3.876	-0.287	0.000
y	-0.287	-6.057	0.000
z	0.000	0.000	2.181

Polar
3z²-r²	4.362
x²-y²	6.622
xy	-0.287
xz	0.000
yz	0.000

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

	x	y	z
x	8.427	0.261	0.000
y	0.261	8.949	0.000
z	0.000	0.000	9.660

<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: HF/cc-pVTZ

States and conformations

Conformer 1 (NH equatorial)

Conformer 2 (NH axial)

All results from a given calculation for C₅H₁₁N (Piperidine)