CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	NH equatorial	¹A^'
1	2	no	NH axial	¹A^'

Conformer 1 (NH equatorial)

Jump to S1C2

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-250.284907
Energy at 298.15K	-250.299631
HF Energy	-250.284907
Nuclear repulsion energy	260.418541

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3771	3418	0.62
2	A'	3203	2904	126.08
3	A'	3198	2899	10.05
4	A'	3187	2889	96.10
5	A'	3157	2862	11.41
6	A'	3139	2845	30.73
7	A'	3062	2776	152.70
8	A'	1641	1488	2.06
9	A'	1620	1469	4.84
10	A'	1608	1457	4.97
11	A'	1557	1412	4.37
12	A'	1508	1367	0.08
13	A'	1423	1290	2.18
14	A'	1390	1260	3.78
15	A'	1276	1157	6.18
16	A'	1149	1042	13.21
17	A'	1120	1015	0.86
18	A'	966	876	4.48
19	A'	941	853	14.64
20	A'	869	787	1.16
21	A'	838	759	73.47
22	A'	586	531	22.78
23	A'	463	420	7.00
24	A'	422	382	1.61
25	A'	258	233	1.83
26	A"	3197	2898	65.89
27	A"	3193	2894	87.60
28	A"	3158	2863	32.02
29	A"	3055	2769	22.83
30	A"	1635	1482	2.94
31	A"	1616	1464	1.86
32	A"	1600	1450	3.88
33	A"	1507	1366	1.52
34	A"	1488	1349	24.02
35	A"	1471	1334	11.27
36	A"	1398	1267	1.64
37	A"	1280	1161	6.62
38	A"	1265	1146	3.47
39	A"	1235	1119	18.48
40	A"	1130	1025	1.57
41	A"	1056	957	0.75
42	A"	935	847	0.01
43	A"	887	804	0.70
44	A"	483	437	0.92
45	A"	263	238	0.27

Unscaled Zero Point Vibrational Energy (zpe) 37100.8 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 33628.2 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/Def2TZVPP

A	B	C
0.15242	0.14955	0.08526

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.627	1.329	0.000
H2	0.546	2.410	0.000
H3	1.689	1.095	0.000
C4	-0.016	0.746	1.258
C5	-0.016	0.746	-1.258
C6	-0.016	-0.776	-1.210
C7	-0.016	-0.776	1.210
N8	-0.675	-1.233	0.000
H9	-0.753	-2.226	0.000
H10	0.509	1.086	2.144
H11	0.509	1.086	-2.144
H12	-1.042	1.092	1.335
H13	-1.042	1.092	-1.335
H14	1.015	-1.134	-1.271
H15	1.015	-1.134	1.271
H16	-0.546	-1.177	-2.065
H17	-0.546	-1.177	2.065

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0843	1.0874	1.5277	1.5277	2.5112	2.5112	2.8729	3.8128	2.1604	2.1604	2.1503	2.1503	2.7983	2.7983	3.4525	3.4525
H2	1.0843		1.7422	2.1599	2.1599	3.4540	3.4540	3.8417	4.8143	2.5195	2.5195	2.4583	2.4583	3.7941	3.7941	4.2809	4.2809
H3	1.0874	1.7422		2.1470	2.1470	2.8053	2.8053	3.3168	4.1215	2.4467	2.4467	3.0396	3.0396	2.6524	2.6524	3.7972	3.7972
C4	1.5277	2.1599	2.1470		2.5152	2.8992	1.5232	2.4355	3.3103	1.0847	3.4583	1.0850	2.8097	3.3155	2.1451	3.8759	2.1526
C5	1.5277	2.1599	2.1470	2.5152		1.5232	2.8992	2.4355	3.3103	3.4583	1.0847	2.8097	1.0850	2.1451	3.3155	2.1526	3.8759
C6	2.5112	3.4540	2.8053	2.8992	1.5232		2.4193	1.4509	2.0268	3.8716	2.1487	3.3191	2.1344	1.0939	2.7100	1.0831	3.3416
C7	2.5112	3.4540	2.8053	1.5232	2.8992	2.4193		1.4509	2.0268	2.1487	3.8716	2.1344	3.3191	2.7100	1.0939	3.3416	1.0831
N8	2.8729	3.8417	3.3168	2.4355	2.4355	1.4509	1.4509		0.9962	3.3726	3.3726	2.7055	2.7055	2.1166	2.1166	2.0700	2.0700
H9	3.8128	4.8143	4.1215	3.3103	3.3103	2.0268	2.0268	0.9962		4.1423	4.1423	3.5876	3.5876	2.4359	2.4359	2.3254	2.3254
H10	2.1604	2.5195	2.4467	1.0847	3.4583	3.8716	2.1487	3.3726	4.1423		4.2872	1.7491	3.8090	4.1041	2.4392	4.8940	2.4987
H11	2.1604	2.5195	2.4467	3.4583	1.0847	2.1487	3.8716	3.3726	4.1423	4.2872		3.8090	1.7491	2.4392	4.1041	2.4987	4.8940
H12	2.1503	2.4583	3.0396	1.0850	2.8097	3.3191	2.1344	2.7055	3.5876	1.7491	3.8090		2.6706	3.9972	3.0317	4.1180	2.4346
H13	2.1503	2.4583	3.0396	2.8097	1.0850	2.1344	3.3191	2.7055	3.5876	3.8090	1.7491	2.6706		3.0317	3.9972	2.4346	4.1180
H14	2.7983	3.7941	2.6524	3.3155	2.1451	1.0939	2.7100	2.1166	2.4359	4.1041	2.4392	3.9972	3.0317		2.5410	1.7522	3.6832
H15	2.7983	3.7941	2.6524	2.1451	3.3155	2.7100	1.0939	2.1166	2.4359	2.4392	4.1041	3.0317	3.9972	2.5410		3.6832	1.7522
H16	3.4525	4.2809	3.7972	3.8759	2.1526	1.0831	3.3416	2.0700	2.3254	4.8940	2.4987	4.1180	2.4346	1.7522	3.6832		4.1305
H17	3.4525	4.2809	3.7972	2.1526	3.8759	3.3416	1.0831	2.0700	2.3254	2.4987	4.8940	2.4346	4.1180	3.6832	1.7522	4.1305

picture of Piperidine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.792	C1	C4	H10	110.431
C1	C4	H12	109.612	C1	C5	C6	110.792
C1	C5	H11	110.431	C1	C5	H13	109.612
H2	C1	H3	106.684	H2	C1	C4	110.410
H2	C1	C5	110.410	H3	C1	C4	109.212
H3	C1	C5	109.212	C4	C1	C5	110.811
C4	C7	N8	109.925	C4	C7	H15	108.995
C4	C7	H17	110.216	C5	C6	N8	109.925
C5	C6	H14	108.995	C5	C6	H16	110.216
C6	C5	H11	109.813	C6	C5	H13	108.671
C6	N8	C7	112.970	C6	N8	H9	110.455
C7	C4	H10	109.813	C7	C4	H12	108.671
C7	N8	H9	110.455	N8	C6	H14	111.793
N8	C6	H16	108.679	N8	C7	H15	111.793
N8	C7	H17	108.679	H10	C4	H12	107.442
H11	C5	H13	107.442	H14	C6	H16	107.194
H15	C7	H17	107.194

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.058
2	H	0.045
3	H	0.032
4	C	-0.067
5	C	-0.067
6	C	-0.006
7	C	-0.006
8	N	-0.314
9	H	0.113
10	H	0.040
11	H	0.040
12	H	0.035
13	H	0.035
14	H	0.036
15	H	0.036
16	H	0.053
17	H	0.053

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

	x	y	z	Total
	0.778	-0.437	0.000	0.893
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.432	-0.291	0.000
y	-0.291	-36.905	0.000
z	0.000	0.000	-38.363

Traceless
	x	y	z
x	-3.798	-0.291	0.000
y	-0.291	2.992	0.000
z	0.000	0.000	0.805

Polar
3z²-r²	1.610
x²-y²	-4.527
xy	-0.291
xz	0.000
yz	0.000

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

	x	y	z
x	8.383	0.275	0.000
y	0.275	9.355	0.000
z	0.000	0.000	9.758

<r²> (average value of r²) Å²

<r²>	157.181
(<r²>)^1/2	12.537

Conformer 2 (NH axial)

Jump to S1C1

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-250.283415
Energy at 298.15K	-250.298106
HF Energy	-250.283415
Nuclear repulsion energy	260.119208

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3743	3393	0.38
2	A'	3204	2904	78.80
3	A'	3188	2890	98.25
4	A'	3185	2887	79.54
5	A'	3151	2856	56.12
6	A'	3139	2845	33.54
7	A'	3134	2841	15.05
8	A'	1631	1479	1.43
9	A'	1617	1465	5.69
10	A'	1608	1458	4.40
11	A'	1527	1384	8.38
12	A'	1507	1366	0.93
13	A'	1450	1315	0.54
14	A'	1385	1255	8.29
15	A'	1296	1175	2.41
16	A'	1130	1024	3.10
17	A'	1090	988	10.98
18	A'	975	884	12.40
19	A'	933	846	28.85
20	A'	867	786	4.47
21	A'	826	748	98.02
22	A'	598	542	1.85
23	A'	468	425	1.11
24	A'	409	371	5.61
25	A'	254	230	4.35
26	A"	3201	2901	70.90
27	A"	3180	2882	104.10
28	A"	3145	2851	5.35
29	A"	3132	2839	25.05
30	A"	1629	1476	13.06
31	A"	1614	1463	1.43
32	A"	1600	1451	5.08
33	A"	1506	1365	0.99
34	A"	1496	1356	1.83
35	A"	1469	1331	0.95
36	A"	1402	1271	0.65
37	A"	1316	1193	14.62
38	A"	1226	1111	26.38
39	A"	1209	1096	0.12
40	A"	1131	1025	2.44
41	A"	1028	932	3.63
42	A"	931	844	0.12
43	A"	875	793	0.50
44	A"	490	444	0.64
45	A"	253	229	0.08

Unscaled Zero Point Vibrational Energy (zpe) 37072.2 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 33602.3 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/Def2TZVPP

A	B	C
0.15129	0.14853	0.08524

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.639	1.319	0.000
H2	0.576	2.401	0.000
H3	1.698	1.071	0.000
C4	-0.008	0.739	1.256
C5	-0.008	0.739	-1.256
C6	-0.008	-0.787	-1.210
C7	-0.008	-0.787	1.210
N8	-0.607	-1.332	0.000
H9	-1.585	-1.131	0.000
H10	0.505	1.082	2.148
H11	0.505	1.082	-2.148
H12	-1.034	1.092	1.330
H13	-1.034	1.092	-1.330
H14	1.015	-1.148	-1.261
H15	1.015	-1.148	1.261
H16	-0.526	-1.198	-2.067
H17	-0.526	-1.198	2.067

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0842	1.0871	1.5278	1.5278	2.5137	2.5137	2.9290	3.3085	2.1651	2.1651	2.1493	2.1493	2.7962	2.7962	3.4595	3.4595
H2	1.0842		1.7399	2.1642	2.1642	3.4599	3.4599	3.9160	4.1404	2.5216	2.5216	2.4645	2.4645	3.7924	3.7924	4.2947	4.2947
H3	1.0871	1.7399		2.1445	2.1445	2.7978	2.7978	3.3294	3.9526	2.4567	2.4567	3.0383	3.0383	2.6427	2.6427	3.7908	3.7908
C4	1.5278	2.1642	2.1445		2.5126	2.9001	1.5264	2.4947	2.7492	1.0848	3.4599	1.0876	2.8046	3.3083	2.1463	3.8816	2.1627
C5	1.5278	2.1642	2.1445	2.5126		1.5264	2.9001	2.4947	2.7492	3.4599	1.0848	2.8046	1.0876	2.1463	3.3083	2.1627	3.8816
C6	2.5137	3.4599	2.7978	2.9001	1.5264		2.4201	1.4557	2.0170	3.8774	2.1535	3.3221	2.1445	1.0859	2.6989	1.0828	3.3436
C7	2.5137	3.4599	2.7978	1.5264	2.9001	2.4201		1.4557	2.0170	2.1535	3.8774	2.1445	3.3221	2.6989	1.0859	3.3436	1.0828
N8	2.9290	3.9160	3.3294	2.4947	2.4947	1.4557	1.4557		0.9989	3.4173	3.4173	2.7980	2.7980	2.0621	2.0621	2.0734	2.0734
H9	3.3085	4.1404	3.9526	2.7492	2.7492	2.0170	2.0170	0.9989		3.7255	3.7255	2.6483	2.6483	2.8893	2.8893	2.3237	2.3237
H10	2.1651	2.5216	2.4567	1.0848	3.4599	3.8774	2.1535	3.4173	3.7255		4.2958	1.7433	3.8033	4.1057	2.4536	4.9024	2.5041
H11	2.1651	2.5216	2.4567	3.4599	1.0848	2.1535	3.8774	3.4173	3.7255	4.2958		3.8033	1.7433	2.4536	4.1057	2.5041	4.9024
H12	2.1493	2.4645	3.0383	1.0876	2.8046	3.3221	2.1445	2.7980	2.6483	1.7433	3.8033		2.6598	3.9914	3.0368	4.1287	2.4592
H13	2.1493	2.4645	3.0383	2.8046	1.0876	2.1445	3.3221	2.7980	2.6483	3.8033	1.7433	2.6598		3.0368	3.9914	2.4592	4.1287
H14	2.7962	3.7924	2.6427	3.3083	2.1463	1.0859	2.6989	2.0621	2.8893	4.1057	2.4536	3.9914	3.0368		2.5226	1.7397	3.6684
H15	2.7962	3.7924	2.6427	2.1463	3.3083	2.6989	1.0859	2.0621	2.8893	2.4536	4.1057	3.0368	3.9914	2.5226		3.6684	1.7397
H16	3.4595	4.2947	3.7908	3.8816	2.1627	1.0828	3.3436	2.0734	2.3237	4.9024	2.5041	4.1287	2.4592	1.7397	3.6684		4.1349
H17	3.4595	4.2947	3.7908	2.1627	3.8816	3.3436	1.0828	2.0734	2.3237	2.5041	4.9024	2.4592	4.1287	3.6684	1.7397	4.1349

picture of Piperidine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.775	C1	C4	H10	110.791
C1	C4	H12	109.378	C1	C5	C6	110.775
C1	C5	H11	110.791	C1	C5	H13	109.378
H2	C1	H3	106.514	H2	C1	C4	110.759
H2	C1	C5	110.759	H3	C1	C4	109.030
H3	C1	C5	109.030	C4	C1	C5	110.633
C4	C7	N8	113.535	C4	C7	H15	109.334
C4	C7	H17	110.816	C5	C6	N8	113.535
C5	C6	H14	109.334	C5	C6	H16	110.816
C6	C5	H11	109.965	C6	C5	H13	109.096
C6	N8	C7	112.454	C6	N8	H9	109.094
C7	C4	H10	109.965	C7	C4	H12	109.096
C7	N8	H9	109.094	N8	C6	H14	107.569
N8	C6	H16	108.633	N8	C7	H15	107.569
N8	C7	H17	108.633	H10	C4	H12	106.735
H11	C5	H13	106.735	H14	C6	H16	106.680
H15	C7	H17	106.680

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.060
2	H	0.047
3	H	0.037
4	C	-0.081
5	C	-0.081
6	C	0.015
7	C	0.015
8	N	-0.298
9	H	0.100
10	H	0.042
11	H	0.042
12	H	0.024
13	H	0.024
14	H	0.035
15	H	0.035
16	H	0.053
17	H	0.053

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

	x	y	z	Total
	-0.261	1.163	0.000	1.191
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.164	-0.303	0.000
y	-0.303	-43.891	0.000
z	0.000	0.000	-38.284

Traceless
	x	y	z
x	3.924	-0.303	0.000
y	-0.303	-6.167	0.000
z	0.000	0.000	2.244

Polar
3z²-r²	4.487
x²-y²	6.727
xy	-0.303
xz	0.000
yz	0.000

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

	x	y	z
x	8.500	0.279	0.000
y	0.279	9.093	0.000
z	0.000	0.000	9.754

<r²> (average value of r²) Å²

<r²>	157.394
(<r²>)^1/2	12.546

All results from a given calculation for C₅H₁₁N (Piperidine)

using model chemistry: HF/Def2TZVPP

States and conformations

Conformer 1 (NH equatorial)

Conformer 2 (NH axial)

	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: HF/Def2TZVPP

States and conformations

Conformer 1 (NH equatorial)

Conformer 2 (NH axial)

All results from a given calculation for C₅H₁₁N (Piperidine)