CCCBDB calculation results Page

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

Conformer 1 (NH equatorial)

Jump to S1C2

Energy calculated at wB97X-D/3-21G*

	hartrees
Energy at 0K	-250.464091
Energy at 298.15K	-250.478473
HF Energy	-250.464091
Nuclear repulsion energy	258.260145

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 wB97X-D/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3519	3336	0.30
2	A'	3155	2990	51.89
3	A'	3135	2972	6.62
4	A'	3130	2967	45.98
5	A'	3096	2934	9.05
6	A'	3068	2908	22.52
7	A'	2957	2803	128.63
8	A'	1567	1485	8.22
9	A'	1549	1468	9.04
10	A'	1545	1464	13.04
11	A'	1455	1379	0.12
12	A'	1414	1340	3.25
13	A'	1348	1278	0.05
14	A'	1336	1266	2.15
15	A'	1186	1124	1.86
16	A'	1087	1031	9.03
17	A'	1073	1017	2.61
18	A'	923	875	4.10
19	A'	891	844	3.59
20	A'	829	785	0.93
21	A'	698	661	96.26
22	A'	542	514	42.71
23	A'	438	415	18.44
24	A'	402	381	4.02
25	A'	246	233	1.58
26	A"	3149	2985	9.95
27	A"	3132	2968	61.29
28	A"	3096	2935	23.45
29	A"	2953	2799	22.81
30	A"	1556	1474	0.01
31	A"	1533	1453	1.56
32	A"	1527	1447	8.86
33	A"	1412	1338	0.45
34	A"	1409	1335	0.08
35	A"	1387	1315	24.14
36	A"	1339	1269	2.09
37	A"	1230	1166	0.65
38	A"	1215	1151	11.07
39	A"	1147	1087	19.84
40	A"	1090	1033	0.76
41	A"	1018	964	0.92
42	A"	888	842	1.03
43	A"	843	799	0.06
44	A"	457	433	1.04
45	A"	249	236	0.77

Unscaled Zero Point Vibrational Energy (zpe) 35608.5 cm^-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 33749.7 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 wB97X-D/3-21G*

A	B	C
0.14971	0.14763	0.08455

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

Geometric Data calculated at wB97X-D/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.656	1.322	0.000
H2	0.595	2.416	0.000
H3	1.720	1.048	0.000
C4	-0.017	0.755	1.264
C5	-0.017	0.755	-1.264
C6	-0.017	-0.779	-1.226
C7	-0.017	-0.779	1.226
N8	-0.694	-1.238	0.000
H9	-0.836	-2.249	0.000
H10	0.506	1.102	2.162
H11	0.506	1.102	-2.162
H12	-1.056	1.100	1.311
H13	-1.056	1.100	-1.311
H14	1.033	-1.128	-1.296
H15	1.033	-1.128	1.296
H16	-0.560	-1.168	-2.094
H17	-0.560	-1.168	2.094

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0958	1.0990	1.5397	1.5397	2.5236	2.5236	2.8941	3.8699	2.1787	2.1787	2.1678	2.1678	2.7970	2.7970	3.4730	3.4730
H2	1.0958		1.7713	2.1748	2.1748	3.4762	3.4762	3.8749	4.8795	2.5316	2.5316	2.4855	2.4855	3.7989	3.7989	4.3085	4.3085
H3	1.0990	1.7713		2.1679	2.1679	2.8030	2.8030	3.3246	4.1717	2.4807	2.4807	3.0707	3.0707	2.6241	2.6241	3.8068	3.8068
C4	1.5397	2.1748	2.1679		2.5274	2.9245	1.5343	2.4554	3.3604	1.0961	3.4831	1.0958	2.7979	3.3466	2.1565	3.9074	2.1639
C5	1.5397	2.1748	2.1679	2.5274		1.5343	2.9245	2.4554	3.3604	3.4831	1.0961	2.7979	1.0958	2.1565	3.3466	2.1639	3.9074
C6	2.5236	3.4762	2.8030	2.9245	1.5343		2.4525	1.4741	2.0824	3.9108	2.1652	3.3237	2.1484	1.1086	2.7540	1.0951	3.3868
C7	2.5236	3.4762	2.8030	1.5343	2.9245	2.4525		1.4741	2.0824	2.1652	3.9108	2.1484	3.3237	2.7540	1.1086	3.3868	1.0951
N8	2.8941	3.8749	3.3246	2.4554	2.4554	1.4741	1.4741		1.0206	3.4049	3.4049	2.7050	2.7050	2.1615	2.1615	2.0996	2.0996
H9	3.8699	4.8795	4.1717	3.3604	3.3604	2.0824	2.0824	1.0206		4.2081	4.2081	3.6029	3.6029	2.5355	2.5355	2.3728	2.3728
H10	2.1787	2.5316	2.4807	1.0961	3.4831	3.9108	2.1652	3.4049	4.2081		4.3248	1.7786	3.8085	4.1488	2.4505	4.9404	2.5088
H11	2.1787	2.5316	2.4807	3.4831	1.0961	2.1652	3.9108	3.4049	4.2081	4.3248		3.8085	1.7786	2.4505	4.1488	2.5088	4.9404
H12	2.1678	2.4855	3.0707	1.0958	2.7979	3.3237	2.1484	2.7050	3.6029	1.7786	3.8085		2.6223	4.0154	3.0541	4.1213	2.4499
H13	2.1678	2.4855	3.0707	2.7979	1.0958	2.1484	3.3237	2.7050	3.6029	3.8085	1.7786	2.6223		3.0541	4.0154	2.4499	4.1213
H14	2.7970	3.7989	2.6241	3.3466	2.1565	1.1086	2.7540	2.1615	2.5355	4.1488	2.4505	4.0154	3.0541		2.5914	1.7819	3.7455
H15	2.7970	3.7989	2.6241	2.1565	3.3466	2.7540	1.1086	2.1615	2.5355	2.4505	4.1488	3.0541	4.0154	2.5914		3.7455	1.7819
H16	3.4730	4.3085	3.8068	3.9074	2.1639	1.0951	3.3868	2.0996	2.3728	4.9404	2.5088	4.1213	2.4499	1.7819	3.7455		4.1882
H17	3.4730	4.3085	3.8068	2.1639	3.9074	3.3868	1.0951	2.0996	2.3728	2.5088	4.9404	2.4499	4.1213	3.7455	1.7819	4.1882

picture of Piperidine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.356	C1	C4	H10	110.367
C1	C4	H12	109.526	C1	C5	C6	110.356
C1	C5	H11	110.367	C1	C5	H13	109.526
H2	C1	H3	107.618	H2	C1	C4	110.073
H2	C1	C5	110.073	H3	C1	C4	109.354
H3	C1	C5	109.354	C4	C1	C5	110.318
C4	C7	N8	109.390	C4	C7	H15	108.279
C4	C7	H17	109.636	C5	C6	N8	109.390
C5	C6	H14	108.279	C5	C6	H16	109.636
C6	C5	H11	109.679	C6	C5	H13	108.388
C6	N8	C7	112.579	C6	N8	H9	111.892
C7	C4	H10	109.679	C7	C4	H12	108.388
C7	N8	H9	111.892	N8	C6	H14	112.868
N8	C6	H16	108.715	N8	C7	H15	112.868
N8	C7	H17	108.715	H10	C4	H12	108.477
H11	C5	H13	108.477	H14	C6	H16	107.910
H15	C7	H17	107.910

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.417
2	H	0.209
3	H	0.199
4	C	-0.400
5	C	-0.400
6	C	-0.246
7	C	-0.246
8	N	-0.597
9	H	0.286
10	H	0.200
11	H	0.200
12	H	0.219
13	H	0.219
14	H	0.172
15	H	0.172
16	H	0.215
17	H	0.215

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

	x	y	z	Total
	0.698	-0.643	0.000	0.949
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.797	0.206	0.000
y	0.206	-35.834	0.000
z	0.000	0.000	-37.324

Traceless
	x	y	z
x	-4.218	0.206	0.000
y	0.206	3.227	0.000
z	0.000	0.000	0.991

Polar
3z²-r²	1.982
x²-y²	-4.963
xy	0.206
xz	0.000
yz	0.000

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

	x	y	z
x	7.312	0.344	0.000
y	0.344	8.138	0.000
z	0.000	0.000	8.582

<r²> (average value of r²) Å²

<r²>	158.172
(<r²>)^1/2	12.577

Conformer 2 (NH axial)

Jump to S1C1

Energy calculated at wB97X-D/3-21G*

	hartrees
Energy at 0K	-250.464620
Energy at 298.15K	-250.478969
HF Energy	-250.464620
Nuclear repulsion energy	257.614498

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 wB97X-D/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3482	3300	0.94
2	A'	3145	2981	58.51
3	A'	3135	2971	23.83
4	A'	3129	2966	31.99
5	A'	3081	2920	48.98
6	A'	3077	2917	16.28
7	A'	3068	2908	14.69
8	A'	1558	1477	8.48
9	A'	1548	1467	18.45
10	A'	1541	1461	5.32
11	A'	1430	1355	1.22
12	A'	1411	1337	0.99
13	A'	1367	1296	0.09
14	A'	1321	1252	5.00
15	A'	1209	1146	2.32
16	A'	1074	1018	2.61
17	A'	1027	973	4.18
18	A'	933	885	13.28
19	A'	875	830	14.93
20	A'	824	781	6.69
21	A'	693	657	166.53
22	A'	560	531	2.06
23	A'	442	419	3.14
24	A'	397	376	9.80
25	A'	245	232	6.81
26	A"	3142	2978	17.30
27	A"	3130	2966	57.56
28	A"	3078	2918	2.64
29	A"	3075	2915	31.86
30	A"	1545	1464	0.46
31	A"	1539	1458	10.21
32	A"	1522	1443	8.28
33	A"	1411	1338	0.52
34	A"	1403	1330	0.89
35	A"	1397	1324	1.51
36	A"	1345	1275	0.43
37	A"	1250	1184	10.80
38	A"	1175	1113	1.14
39	A"	1127	1068	19.34
40	A"	1092	1035	1.17
41	A"	978	927	8.25
42	A"	878	832	0.55
43	A"	827	784	0.00
44	A"	462	438	1.38
45	A"	238	226	0.01

Unscaled Zero Point Vibrational Energy (zpe) 35592.8 cm^-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 33734.9 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 wB97X-D/3-21G*

A	B	C
0.14844	0.14583	0.08412

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

Geometric Data calculated at wB97X-D/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.663	1.316	0.000
H2	0.620	2.411	0.000
H3	1.724	1.030	0.000
C4	-0.008	0.750	1.267
C5	-0.008	0.750	-1.267
C6	-0.008	-0.792	-1.225
C7	-0.008	-0.792	1.225
N8	-0.633	-1.340	0.000
H9	-1.643	-1.159	0.000
H10	0.511	1.098	2.167
H11	0.511	1.098	-2.167
H12	-1.045	1.110	1.321
H13	-1.045	1.110	-1.321
H14	1.030	-1.148	-1.256
H15	1.030	-1.148	1.256
H16	-0.522	-1.206	-2.099
H17	-0.522	-1.206	2.099

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0959	1.0990	1.5413	1.5413	2.5286	2.5286	2.9556	3.3831	2.1836	2.1836	2.1692	2.1692	2.7899	2.7899	3.4888	3.4888
H2	1.0959		1.7683	2.1815	2.1815	3.4861	3.4861	3.9549	4.2270	2.5362	2.5362	2.4922	2.4922	3.7965	3.7965	4.3353	4.3353
H3	1.0990	1.7683		2.1641	2.1641	2.7965	2.7965	3.3429	4.0165	2.4849	2.4849	3.0692	3.0692	2.6083	2.6083	3.8016	3.8016
C4	1.5413	2.1815	2.1641		2.5335	2.9302	1.5418	2.5224	2.8147	1.0962	3.4905	1.0991	2.8112	3.3228	2.1631	3.9264	2.1869
C5	1.5413	2.1815	2.1641	2.5335		1.5418	2.9302	2.5224	2.8147	3.4905	1.0962	2.8112	1.0991	2.1631	3.3228	2.1869	3.9264
C6	2.5286	3.4861	2.7965	2.9302	1.5418		2.4508	1.4810	2.0763	3.9181	2.1745	3.3429	2.1677	1.0979	2.7128	1.0950	3.3891
C7	2.5286	3.4861	2.7965	1.5418	2.9302	2.4508		1.4810	2.0763	2.1745	3.9181	2.1677	3.3429	2.7128	1.0979	3.3891	1.0950
N8	2.9556	3.9549	3.3429	2.5224	2.5224	1.4810	1.4810		1.0261	3.4572	3.4572	2.8135	2.8135	2.0927	2.0927	2.1058	2.1058
H9	3.3831	4.2270	4.0165	2.8147	2.8147	2.0763	2.0763	1.0261		3.7991	3.7991	2.6927	2.6927	2.9534	2.9534	2.3798	2.3798
H10	2.1836	2.5362	2.4849	1.0962	3.4905	3.9181	2.1745	3.4572	3.7991		4.3347	1.7707	3.8197	4.1271	2.4796	4.9576	2.5266
H11	2.1836	2.5362	2.4849	3.4905	1.0962	2.1745	3.9181	3.4572	3.7991	4.3347		3.8197	1.7707	2.4796	4.1271	2.5266	4.9576
H12	2.1692	2.4922	3.0692	1.0991	2.8112	3.3429	2.1677	2.8135	2.6927	1.7707	3.8197		2.6425	4.0053	3.0671	4.1633	2.4983
H13	2.1692	2.4922	3.0692	2.8112	1.0991	2.1677	3.3429	2.8135	2.6927	3.8197	1.7707	2.6425		3.0671	4.0053	2.4983	4.1633
H14	2.7899	3.7965	2.6083	3.3228	2.1631	1.0979	2.7128	2.0927	2.9534	4.1271	2.4796	4.0053	3.0671		2.5111	1.7673	3.6964
H15	2.7899	3.7965	2.6083	2.1631	3.3228	2.7128	1.0979	2.0927	2.9534	2.4796	4.1271	3.0671	4.0053	2.5111		3.6964	1.7673
H16	3.4888	4.3353	3.8016	3.9264	2.1869	1.0950	3.3891	2.1058	2.3798	4.9576	2.5266	4.1633	2.4983	1.7673	3.6964		4.1973
H17	3.4888	4.3353	3.8016	2.1869	3.9264	3.3891	1.0950	2.1058	2.3798	2.5266	4.9576	2.4983	4.1633	3.6964	1.7673	4.1973

picture of Piperidine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.201	C1	C4	H10	110.633
C1	C4	H12	109.337	C1	C5	C6	110.201
C1	C5	H11	110.633	C1	C5	H13	109.337
H2	C1	H3	107.344	H2	C1	C4	110.489
H2	C1	C5	110.489	H3	C1	C4	108.947
H3	C1	C5	108.947	C4	C1	C5	110.543
C4	C7	N8	113.103	C4	C7	H15	108.904
C4	C7	H17	110.934	C5	C6	N8	113.103
C5	C6	H14	108.904	C5	C6	H16	110.934
C6	C5	H11	109.885	C6	C5	H13	109.193
C6	N8	C7	111.662	C6	N8	H9	110.507
C7	C4	H10	109.885	C7	C4	H12	109.193
C7	N8	H9	110.507	N8	C6	H14	107.554
N8	C6	H16	108.738	N8	C7	H15	107.554
N8	C7	H17	108.738	H10	C4	H12	107.537
H11	C5	H13	107.537	H14	C6	H16	107.397
H15	C7	H17	107.397

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.410
2	H	0.210
3	H	0.202
4	C	-0.426
5	C	-0.426
6	C	-0.257
7	C	-0.257
8	N	-0.580
9	H	0.278
10	H	0.204
11	H	0.204
12	H	0.197
13	H	0.197
14	H	0.215
15	H	0.215
16	H	0.217
17	H	0.217

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

	x	y	z	Total
	-0.297	1.219	0.000	1.254
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.395	-0.274	0.000
y	-0.274	-43.499	0.000
z	0.000	0.000	-37.250

Traceless
	x	y	z
x	3.979	-0.274	0.000
y	-0.274	-6.677	0.000
z	0.000	0.000	2.697

Polar
3z²-r²	5.394
x²-y²	7.104
xy	-0.274
xz	0.000
yz	0.000

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

	x	y	z
x	7.633	0.231	0.000
y	0.231	7.581	0.000
z	0.000	0.000	8.588

<r²> (average value of r²) Å²

<r²>	158.965
(<r²>)^1/2	12.608

All results from a given calculation for C₅H₁₁N (Piperidine)

using model chemistry: wB97X-D/3-21G*

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: wB97X-D/3-21G*

States and conformations

Conformer 1 (NH equatorial)

Conformer 2 (NH axial)

All results from a given calculation for C₅H₁₁N (Piperidine)