CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	NH equatorial	¹A^'

Energy calculated at B3LYPultrafine/6-31+G**

	hartrees
Energy at 0K	-251.930171
Energy at 298.15K	-251.944501
Nuclear repulsion energy	258.239625

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 B3LYPultrafine/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3540	3408	0.06
2	A'	3080	2965	89.87
3	A'	3071	2957	8.60
4	A'	3064	2950	64.50
5	A'	3032	2919	16.46
6	A'	3012	2900	34.47
7	A'	2905	2797	174.33
8	A'	1514	1457	1.93
9	A'	1498	1442	7.52
10	A'	1489	1433	7.36
11	A'	1422	1369	4.69
12	A'	1382	1331	0.07
13	A'	1314	1265	0.91
14	A'	1287	1239	3.15
15	A'	1167	1124	4.81
16	A'	1061	1021	9.91
17	A'	1049	1010	2.20
18	A'	905	871	2.88
19	A'	872	839	12.49
20	A'	819	789	0.27
21	A'	759	730	92.75
22	A'	547	526	25.44
23	A'	434	417	8.57
24	A'	398	383	1.45
25	A'	244	235	1.69
26	A"	3075	2960	7.96
27	A"	3070	2955	96.30
28	A"	3032	2919	36.11
29	A"	2900	2791	37.57
30	A"	1502	1446	0.08
31	A"	1486	1430	0.14
32	A"	1477	1422	6.62
33	A"	1380	1328	0.90
34	A"	1363	1312	14.69
35	A"	1349	1298	18.21
36	A"	1293	1245	2.14
37	A"	1186	1141	5.92
38	A"	1170	1127	3.13
39	A"	1136	1093	18.77
40	A"	1063	1023	1.94
41	A"	981	944	0.95
42	A"	879	846	0.17
43	A"	822	792	0.69
44	A"	452	435	0.86
45	A"	250	240	0.34

Unscaled Zero Point Vibrational Energy (zpe) 34863.5 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 33563.1 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 B3LYPultrafine/6-31+G**

A	B	C
0.14994	0.14733	0.08406

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

Geometric Data calculated at B3LYPultrafine/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.632	1.336	0.000
H2	0.556	2.430	0.000
H3	1.705	1.095	0.000
C4	-0.015	0.751	1.267
C5	-0.015	0.751	-1.267
C6	-0.015	-0.781	-1.219
C7	-0.015	-0.781	1.219
N8	-0.689	-1.238	0.000
H9	-0.776	-2.249	0.000
H10	0.516	1.094	2.163
H11	0.516	1.094	-2.163
H12	-1.053	1.100	1.345
H13	-1.053	1.100	-1.345
H14	1.033	-1.140	-1.275
H15	1.033	-1.140	1.275
H16	-0.547	-1.191	-2.084
H17	-0.547	-1.191	2.084

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0968	1.1000	1.5376	1.5376	2.5269	2.5269	2.8924	3.8518	2.1798	2.1798	2.1689	2.1689	2.8134	2.8134	3.4813	3.4813
H2	1.0968		1.7611	2.1790	2.1790	3.4817	3.4817	3.8730	4.8653	2.5428	2.5428	2.4838	2.4838	3.8206	3.8206	4.3213	4.3213
H3	1.1000	1.7611		2.1638	2.1638	2.8224	2.8224	3.3428	4.1649	2.4686	2.4686	3.0688	3.0688	2.6597	2.6597	3.8270	3.8270
C4	1.5376	2.1790	2.1638		2.5332	2.9199	1.5331	2.4523	3.3449	1.0970	3.4876	1.0975	2.8321	3.3368	2.1623	3.9096	2.1737
C5	1.5376	2.1790	2.1638	2.5332		1.5331	2.9199	2.4523	3.3449	3.4876	1.0970	2.8321	1.0975	2.1623	3.3368	2.1737	3.9096
C6	2.5269	3.4817	2.8224	2.9199	1.5331		2.4379	1.4657	2.0547	3.9035	2.1656	3.3451	2.1516	1.1092	2.7287	1.0956	3.3709
C7	2.5269	3.4817	2.8224	1.5331	2.9199	2.4379		1.4657	2.0547	2.1656	3.9035	2.1516	3.3451	2.7287	1.1092	3.3709	1.0956
N8	2.8924	3.8730	3.3428	2.4523	2.4523	1.4657	1.4657		1.0156	3.4011	3.4011	2.7212	2.7212	2.1445	2.1445	2.0897	2.0897
H9	3.8518	4.8653	4.1649	3.3449	3.3449	2.0547	2.0547	1.0156		4.1868	4.1868	3.6197	3.6197	2.4758	2.4758	2.3489	2.3489
H10	2.1798	2.5428	2.4686	1.0970	3.4876	3.9035	2.1656	3.4011	4.1868		4.3265	1.7693	3.8435	4.1326	2.4593	4.9391	2.5216
H11	2.1798	2.5428	2.4686	3.4876	1.0970	2.1656	3.9035	3.4011	4.1868	4.3265		3.8435	1.7693	2.4593	4.1326	2.5216	4.9391
H12	2.1689	2.4838	3.0688	1.0975	2.8321	3.3451	2.1516	2.7212	3.6197	1.7693	3.8435		2.6908	4.0288	3.0613	4.1552	2.4594
H13	2.1689	2.4838	3.0688	2.8321	1.0975	2.1516	3.3451	2.7212	3.6197	3.8435	1.7693	2.6908		3.0613	4.0288	2.4594	4.1552
H14	2.8134	3.8206	2.6597	3.3368	2.1623	1.1092	2.7287	2.1445	2.4758	4.1326	2.4593	4.0288	3.0613		2.5495	1.7762	3.7126
H15	2.8134	3.8206	2.6597	2.1623	3.3368	2.7287	1.1092	2.1445	2.4758	2.4593	4.1326	3.0613	4.0288	2.5495		3.7126	1.7762
H16	3.4813	4.3213	3.8270	3.9096	2.1737	1.0956	3.3709	2.0897	2.3489	4.9391	2.5216	4.1552	2.4594	1.7762	3.7126		4.1687
H17	3.4813	4.3213	3.8270	2.1737	3.9096	3.3709	1.0956	2.0897	2.3489	2.5216	4.9391	2.4594	4.1552	3.7126	1.7762	4.1687

picture of Piperidine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.750	C1	C4	H10	110.542
C1	C4	H12	109.659	C1	C5	C6	110.750
C1	C5	H11	110.542	C1	C5	H13	109.659
H2	C1	H3	106.582	H2	C1	C4	110.495
H2	C1	C5	110.495	H3	C1	C4	109.115
H3	C1	C5	109.115	C4	C1	C5	110.922
C4	C7	N8	109.707	C4	C7	H15	108.781
C4	C7	H17	110.460	C5	C6	N8	109.707
C5	C6	H14	108.781	C5	C6	H16	110.460
C6	C5	H11	109.736	C6	C5	H13	108.621
C6	N8	C7	112.541	C6	N8	H9	110.488
C7	C4	H10	109.736	C7	C4	H12	108.621
C7	N8	H9	110.488	N8	C6	H14	112.044
N8	C6	H16	108.485	N8	C7	H15	112.044
N8	C7	H17	108.485	H10	C4	H12	107.454
H11	C5	H13	107.454	H14	C6	H16	107.342
H15	C7	H17	107.342

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.204
2	H	0.135
3	H	0.136
4	C	-0.227
5	C	-0.227
6	C	-0.282
7	C	-0.282
8	N	-0.382
9	H	0.277
10	H	0.132
11	H	0.132
12	H	0.149
13	H	0.149
14	H	0.119
15	H	0.119
16	H	0.128
17	H	0.128

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

	x	y	z	Total
	0.782	-0.439	0.000	0.897
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.428	-0.162	0.003
y	-0.162	-37.069	-0.001
z	0.003	-0.001	-38.605

Traceless
	x	y	z
x	-4.590	-0.162	0.003
y	-0.162	3.447	-0.001
z	0.003	-0.001	1.144

Polar
3z²-r²	2.287
x²-y²	-5.358
xy	-0.162
xz	0.003
yz	-0.001

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

	x	y	z
x	9.254	0.278	0.000
y	0.278	9.859	0.001
z	0.000	0.001	10.353

<r²> (average value of r²) Å²

<r²>	159.546
(<r²>)^1/2	12.631

All results from a given calculation for C₅H₁₁N (Piperidine)

using model chemistry: B3LYPultrafine/6-31+G**

States and conformations

	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: B3LYPultrafine/6-31+G**

States and conformations

All results from a given calculation for C₅H₁₁N (Piperidine)