CCCBDB calculation results Page

using model chemistry: B1B95/CEP-121G*

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 B1B95/CEP-121G*

Rotational Constants (cm^-1) from geometry optimized at B1B95/CEP-121G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B1B95/CEP-121G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (NH axial)

Jump to S1C1

Energy calculated at B1B95/CEP-121G*

	hartrees
Energy at 0K	-44.714760
Energy at 298.15K	-44.728947
Nuclear repulsion energy	145.090165

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 B1B95/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3517	3517	1.92
2	A'	3093	3093	113.88
3	A'	3087	3087	30.62
4	A'	3082	3082	42.29
5	A'	3030	3030	45.25
6	A'	3028	3028	40.86
7	A'	3026	3026	29.70
8	A'	1500	1500	3.48
9	A'	1482	1482	10.38
10	A'	1481	1481	7.57
11	A'	1394	1394	6.02
12	A'	1377	1377	1.84
13	A'	1338	1338	0.03
14	A'	1273	1273	9.26
15	A'	1180	1180	2.98
16	A'	1051	1051	1.88
17	A'	1010	1010	7.99
18	A'	923	923	4.39
19	A'	862	862	56.80
20	A'	824	824	0.64
21	A'	769	769	104.03
22	A'	523	523	3.16
23	A'	419	419	1.06
24	A'	371	371	6.65
25	A'	233	233	5.50
26	A"	3090	3090	22.73
27	A"	3081	3081	98.67
28	A"	3027	3027	0.41
29	A"	3023	3023	57.70
30	A"	1494	1494	10.48
31	A"	1480	1480	6.53
32	A"	1469	1469	5.45
33	A"	1381	1381	0.51
34	A"	1367	1367	2.19
35	A"	1340	1340	1.24
36	A"	1293	1293	0.46
37	A"	1222	1222	18.84
38	A"	1152	1152	15.43
39	A"	1115	1115	0.65
40	A"	1066	1066	2.78
41	A"	940	940	5.13
42	A"	885	885	0.51
43	A"	796	796	0.00
44	A"	436	436	0.82
45	A"	226	226	0.05

Unscaled Zero Point Vibrational Energy (zpe) 34876.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 34876.1 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 B1B95/CEP-121G*

A	B	C
0.15004	0.14615	0.08449

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

Geometric Data calculated at B1B95/CEP-121G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.650	1.322	0.000
H2	0.599	2.419	0.000
H3	1.718	1.058	0.000
C4	-0.009	0.746	1.262
C5	-0.009	0.746	-1.262
C6	-0.009	-0.791	-1.210
C7	-0.009	-0.791	1.210
N8	-0.619	-1.347	0.000
H9	-1.613	-1.123	0.000
H10	0.508	1.096	2.166
H11	0.508	1.096	-2.166
H12	-1.047	1.105	1.331
H13	-1.047	1.105	-1.331
H14	1.030	-1.153	-1.251
H15	1.030	-1.153	1.251
H16	-0.521	-1.211	-2.085
H17	-0.521	-1.211	2.085

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0975	1.1005	1.5355	1.5355	2.5225	2.5225	2.9558	3.3317	2.1821	2.1821	2.1680	2.1680	2.7992	2.7992	3.4833	3.4833
H2	1.0975		1.7618	2.1812	2.1812	3.4833	3.4833	3.9578	4.1754	2.5392	2.5392	2.4915	2.4915	3.8087	3.8087	4.3326	4.3326
H3	1.1005	1.7618		2.1616	2.1616	2.8047	2.8047	3.3541	3.9819	2.4811	2.4811	3.0696	3.0696	2.6322	2.6322	3.8092	3.8092
C4	1.5355	2.1812	2.1616		2.5236	2.9105	1.5381	2.5193	2.7676	1.0985	3.4838	1.1006	2.8162	3.3164	2.1647	3.9105	2.1838
C5	1.5355	2.1812	2.1616	2.5236		1.5381	2.9105	2.5193	2.7676	3.4838	1.0985	2.8162	1.1006	2.1647	3.3164	2.1838	3.9105
C6	2.5225	3.4833	2.8047	2.9105	1.5381		2.4192	1.4646	2.0363	3.9014	2.1777	3.3358	2.1648	1.1007	2.6950	1.0975	3.3604
C7	2.5225	3.4833	2.8047	1.5381	2.9105	2.4192		1.4646	2.0363	2.1777	3.9014	2.1648	3.3358	2.6950	1.1007	3.3604	1.0975
N8	2.9558	3.9578	3.3541	2.5193	2.5193	1.4646	1.4646		1.0187	3.4541	3.4541	2.8226	2.8226	2.0788	2.0788	2.0916	2.0916
H9	3.3317	4.1754	3.9819	2.7676	2.7676	2.0363	2.0363	1.0187		3.7569	3.7569	2.6562	2.6562	2.9239	2.9239	2.3551	2.3551
H10	2.1821	2.5392	2.4811	1.0985	3.4838	3.9014	2.1777	3.4541	3.7569		4.3314	1.7650	3.8273	4.1234	2.4834	4.9444	2.5272
H11	2.1821	2.5392	2.4811	3.4838	1.0985	2.1777	3.9014	3.4541	3.7569	4.3314		3.8273	1.7650	2.4834	4.1234	2.5272	4.9444
H12	2.1680	2.4915	3.0696	1.1006	2.8162	3.3358	2.1648	2.8226	2.6562	1.7650	3.8273		2.6627	4.0097	3.0687	4.1603	2.4909
H13	2.1680	2.4915	3.0696	2.8162	1.1006	2.1648	3.3358	2.8226	2.6562	3.8273	1.7650	2.6627		3.0687	4.0097	2.4909	4.1603
H14	2.7992	3.8087	2.6322	3.3164	2.1647	1.1007	2.6950	2.0788	2.9239	4.1234	2.4834	4.0097	3.0687		2.5015	1.7620	3.6790
H15	2.7992	3.8087	2.6322	2.1647	3.3164	2.6950	1.1007	2.0788	2.9239	2.4834	4.1234	3.0687	4.0097	2.5015		3.6790	1.7620
H16	3.4833	4.3326	3.8092	3.9105	2.1838	1.0975	3.3604	2.0916	2.3551	4.9444	2.5272	4.1603	2.4909	1.7620	3.6790		4.1698
H17	3.4833	4.3326	3.8092	2.1838	3.9105	3.3604	1.0975	2.0916	2.3551	2.5272	4.9444	2.4909	4.1603	3.6790	1.7620	4.1698

picture of Piperidine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.307	C1	C4	H10	110.780
C1	C4	H12	109.544	C1	C5	C6	110.307
C1	C5	H11	110.780	C1	C5	H13	109.544
H2	C1	H3	106.558	H2	C1	C4	110.772
H2	C1	C5	110.772	H3	C1	C4	109.058
H3	C1	C5	109.058	C4	C1	C5	110.515
C4	C7	N8	114.053	C4	C7	H15	109.109
C4	C7	H17	110.798	C5	C6	N8	114.053
C5	C6	H14	109.109	C5	C6	H16	110.798
C6	C5	H11	110.255	C6	C5	H13	109.119
C6	N8	C7	111.362	C6	N8	H9	108.843
C7	C4	H10	110.255	C7	C4	H12	109.119
C7	N8	H9	108.843	N8	C6	H14	107.410
N8	C6	H16	108.601	N8	C7	H15	107.410
N8	C7	H17	108.601	H10	C4	H12	106.755
H11	C5	H13	106.755	H14	C6	H16	106.551
H15	C7	H17	106.551

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/CEP-121G* Charges (e)

Number	Element	Mulliken
1	C	-0.327
2	H	0.193
3	H	0.163
4	C	-0.348
5	C	-0.348
6	C	-0.351
7	C	-0.351
8	N	-0.314
9	H	0.286
10	H	0.182
11	H	0.182
12	H	0.155
13	H	0.155
14	H	0.167
15	H	0.167
16	H	0.194
17	H	0.194

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

	x	y	z	Total
	-0.280	1.248	0.000	1.280
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.728	-0.379	0.000
y	-0.379	-43.776	0.000
z	0.000	0.000	-37.846

Traceless
	x	y	z
x	4.083	-0.379	0.000
y	-0.379	-6.489	0.000
z	0.000	0.000	2.406

Polar
3z²-r²	4.811
x²-y²	7.048
xy	-0.379
xz	0.000
yz	0.000

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

	x	y	z
x	8.852	0.219	0.000
y	0.219	9.197	0.000
z	0.000	0.000	10.023

<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: B1B95/CEP-121G*

States and conformations

Conformer 1 (NH equatorial)

Conformer 2 (NH axial)

All results from a given calculation for C₅H₁₁N (Piperidine)