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	-44.642567
Energy at 298.15K	-44.656734
Nuclear repulsion energy	144.313202

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'	3562	3562	1.32
2	A'	3090	3090	97.91
3	A'	3078	3078	52.20
4	A'	3069	3069	58.02
5	A'	3008	3008	8.77
6	A'	3004	3004	102.38
7	A'	3002	3002	17.71
8	A'	1512	1512	7.12
9	A'	1500	1500	12.51
10	A'	1495	1495	7.70
11	A'	1395	1395	1.70
12	A'	1374	1374	2.09
13	A'	1342	1342	1.03
14	A'	1277	1277	6.24
15	A'	1186	1186	1.45
16	A'	1061	1061	4.15
17	A'	1020	1020	6.55
18	A'	917	917	0.37
19	A'	858	858	21.72
20	A'	824	824	1.52
21	A'	605	605	189.98
22	A'	529	529	18.71
23	A'	418	418	4.51
24	A'	355	355	14.28
25	A'	223	223	9.79
26	A"	3086	3086	34.52
27	A"	3070	3070	86.25
28	A"	3005	3005	26.33
29	A"	3001	3001	43.33
30	A"	1503	1503	3.66
31	A"	1493	1493	11.37
32	A"	1481	1481	13.23
33	A"	1384	1384	1.28
34	A"	1367	1367	2.45
35	A"	1365	1365	1.76
36	A"	1301	1301	0.18
37	A"	1239	1239	26.38
38	A"	1161	1161	8.04
39	A"	1134	1134	0.93
40	A"	1093	1093	3.20
41	A"	954	954	5.14
42	A"	890	890	1.43
43	A"	810	810	0.01
44	A"	440	440	0.95
45	A"	225	225	0.05

Unscaled Zero Point Vibrational Energy (zpe) 34852.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 34852.5 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
0.14721	0.14560	0.08335

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	0.655	1.321	0.000
H2	0.615	2.418	0.000
H3	1.721	1.044	0.000
C4	-0.012	0.755	1.273
C5	-0.012	0.755	-1.273
C6	-0.012	-0.792	-1.230
C7	-0.012	-0.792	1.230
N8	-0.606	-1.337	0.000
H9	-1.621	-1.319	0.000
H10	0.509	1.110	2.172
H11	0.509	1.110	-2.172
H12	-1.050	1.115	1.336
H13	-1.050	1.115	-1.336
H14	1.027	-1.151	-1.290
H15	1.027	-1.151	1.290
H16	-0.542	-1.208	-2.095
H17	-0.542	-1.208	2.095

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0975	1.1012	1.5446	1.5446	2.5348	2.5348	2.9421	3.4862	2.1873	2.1873	2.1760	2.1760	2.8130	2.8130	3.4961	3.4961
H2	1.0975		1.7637	2.1864	2.1864	3.4946	3.4946	3.9484	4.3551	2.5378	2.5378	2.5010	2.5010	3.8171	3.8171	4.3452	4.3452
H3	1.1012	1.7637		2.1694	2.1694	2.8087	2.8087	3.3294	4.0934	2.4882	2.4882	3.0769	3.0769	2.6387	2.6387	3.8191	3.8191
C4	1.5446	2.1864	2.1694		2.5452	2.9422	1.5472	2.5191	2.9170	1.0987	3.5020	1.1005	2.8307	3.3579	2.1702	3.9339	2.1934
C5	1.5446	2.1864	2.1694	2.5452		1.5472	2.9422	2.5191	2.9170	3.5020	1.0987	2.8307	1.1005	2.1702	3.3579	2.1934	3.9339
C6	2.5348	3.4946	2.8087	2.9422	1.5472		2.4605	1.4708	2.0931	3.9327	2.1857	3.3617	2.1738	1.1009	2.7494	1.0965	3.3929
C7	2.5348	3.4946	2.8087	1.5472	2.9422	2.4605		1.4708	2.0931	2.1857	3.9327	2.1738	3.3617	2.7494	1.1009	3.3929	1.0965
N8	2.9421	3.9484	3.3294	2.5191	2.5191	1.4708	1.4708		1.0152	3.4567	3.4567	2.8271	2.8271	2.0897	2.0897	2.1000	2.1000
H9	3.4862	4.3551	4.0934	2.9170	2.9170	2.0931	2.0931	1.0152		3.8932	3.8932	2.8349	2.8349	2.9507	2.9507	2.3593	2.3593
H10	2.1873	2.5378	2.4882	1.0987	3.5020	3.9327	2.1857	3.4567	3.8932		4.3443	1.7689	3.8391	4.1671	2.4815	4.9689	2.5469
H11	2.1873	2.5378	2.4882	3.5020	1.0987	2.1857	3.9327	3.4567	3.8932	4.3443		3.8391	1.7689	2.4815	4.1671	2.5469	4.9689
H12	2.1760	2.5010	3.0769	1.1005	2.8307	3.3617	2.1738	2.8271	2.8349	1.7689	3.8391		2.6725	4.0427	3.0739	4.1750	2.4964
H13	2.1760	2.5010	3.0769	2.8307	1.1005	2.1738	3.3617	2.8271	2.8349	3.8391	1.7689	2.6725		3.0739	4.0427	2.4964	4.1750
H14	2.8130	3.8171	2.6387	3.3579	2.1702	1.1009	2.7494	2.0897	2.9507	4.1671	2.4815	4.0427	3.0739		2.5797	1.7647	3.7314
H15	2.8130	3.8171	2.6387	2.1702	3.3579	2.7494	1.1009	2.0897	2.9507	2.4815	4.1671	3.0739	4.0427	2.5797		3.7314	1.7647
H16	3.4961	4.3452	3.8191	3.9339	2.1934	1.0965	3.3929	2.1000	2.3593	4.9689	2.5469	4.1750	2.4964	1.7647	3.7314		4.1901
H17	3.4961	4.3452	3.8191	2.1934	3.9339	3.3929	1.0965	2.1000	2.3593	2.5469	4.9689	2.4964	4.1750	3.7314	1.7647	4.1901

picture of Piperidine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.137	C1	C4	H10	110.550
C1	C4	H12	109.558	C1	C5	C6	110.137
C1	C5	H11	110.550	C1	C5	H13	109.558
H2	C1	H3	106.669	H2	C1	C4	110.543
H2	C1	C5	110.543	H3	C1	C4	109.006
H3	C1	C5	109.006	C4	C1	C5	110.955
C4	C7	N8	113.140	C4	C7	H15	108.906
C4	C7	H17	110.979	C5	C6	N8	113.140
C5	C6	H14	108.906	C5	C6	H16	110.979
C6	C5	H11	110.237	C6	C5	H13	109.206
C6	N8	C7	113.535	C6	N8	H9	113.427
C7	C4	H10	110.237	C7	C4	H12	109.206
C7	N8	H9	113.427	N8	C6	H14	107.828
N8	C6	H16	108.894	N8	C7	H15	107.828
N8	C7	H17	108.894	H10	C4	H12	107.092
H11	C5	H13	107.092	H14	C6	H16	106.854
H15	C7	H17	106.854

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.309
2	H	0.163
3	H	0.154
4	C	-0.288
5	C	-0.288
6	C	-0.323
7	C	-0.323
8	N	-0.300
9	H	0.265
10	H	0.153
11	H	0.153
12	H	0.143
13	H	0.143
14	H	0.164
15	H	0.164
16	H	0.165
17	H	0.165

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

	x	y	z	Total
	-0.473	1.165	0.000	1.257
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.678	0.390	0.000
y	0.390	-43.895	0.000
z	0.000	0.000	-37.770

Traceless
	x	y	z
x	4.155	0.390	0.000
y	0.390	-6.671	0.000
z	0.000	0.000	2.516

Polar
3z²-r²	5.032
x²-y²	7.217
xy	0.390
xz	0.000
yz	0.000

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

	x	y	z
x	8.770	0.239	0.000
y	0.239	8.920	0.000
z	0.000	0.000	9.792

<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: B1B95/CEP-121G

States and conformations

Conformer 1 (NH equatorial)

Conformer 2 (NH axial)

All results from a given calculation for C₅H₁₁N (Piperidine)