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 B2PLYP/cc-pVTZ

	hartrees
Energy at 0K	-251.756810
Energy at 298.15K	-251.771216
HF Energy	-251.406780
Nuclear repulsion energy	259.673579

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 B2PLYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3542	3398	0.01
2	A'	3096	2970	77.21
3	A'	3086	2961	6.62
4	A'	3081	2956	59.88
5	A'	3047	2923	16.07
6	A'	3029	2906	26.56
7	A'	2928	2809	144.74
8	A'	1520	1459	2.40
9	A'	1505	1444	6.24
10	A'	1497	1436	7.09
11	A'	1431	1373	2.30
12	A'	1391	1334	0.22
13	A'	1323	1269	0.83
14	A'	1298	1245	2.86
15	A'	1179	1131	4.73
16	A'	1074	1030	8.68
17	A'	1058	1016	2.75
18	A'	917	879	2.78
19	A'	878	842	11.67
20	A'	830	796	0.42
21	A'	776	744	77.68
22	A'	548	525	19.05
23	A'	434	417	6.49
24	A'	401	385	1.30
25	A'	246	236	1.33
26	A"	3091	2965	12.74
27	A"	3085	2960	83.95
28	A"	3048	2924	28.03
29	A"	2924	2805	28.39
30	A"	1509	1448	0.07
31	A"	1494	1434	0.43
32	A"	1486	1425	4.96
33	A"	1388	1331	0.26
34	A"	1373	1318	5.77
35	A"	1356	1301	22.34
36	A"	1305	1252	1.89
37	A"	1191	1143	6.78
38	A"	1177	1129	3.36
39	A"	1144	1097	15.48
40	A"	1074	1030	2.66
41	A"	987	947	0.74
42	A"	890	854	0.24
43	A"	827	793	0.59
44	A"	452	433	0.76
45	A"	249	239	0.35

Unscaled Zero Point Vibrational Energy (zpe) 35080.0 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 33655.7 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 B2PLYP/cc-pVTZ

A	B	C
0.15170	0.14892	0.08514

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

Geometric Data calculated at B2PLYP/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.658	1.323	0.000
H2	0.625	2.413	0.000
H3	1.709	1.026	0.000
C4	-0.016	0.751	1.254
C5	-0.016	0.751	-1.254
C6	-0.016	-0.773	-1.209
C7	-0.016	-0.773	1.209
N8	-0.714	-1.232	0.000
H9	-0.740	-2.244	0.000
H10	0.481	1.095	2.163
H11	0.481	1.095	-2.163
H12	-1.051	1.092	1.288
H13	-1.051	1.092	-1.288
H14	1.025	-1.128	-1.240
H15	1.025	-1.128	1.240
H16	-0.534	-1.181	-2.076
H17	-0.534	-1.181	2.076

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0901	1.0918	1.5347	1.5347	2.5123	2.5123	2.9006	3.8313	2.1824	2.1824	2.1525	2.1525	2.7711	2.7711	3.4647	3.4647
H2	1.0901		1.7601	2.1785	2.1785	3.4675	3.4675	3.8832	4.8526	2.5372	2.5372	2.4926	2.4926	3.7726	3.7726	4.3094	4.3094
H3	1.0918	1.7601		2.1503	2.1503	2.7703	2.7703	3.3122	4.0853	2.4883	2.4883	3.0462	3.0462	2.5776	2.5776	3.7701	3.7701
C4	1.5347	2.1785	2.1503		2.5087	2.8970	1.5247	2.4482	3.3266	1.0915	3.4706	1.0901	2.7659	3.2914	2.1478	3.8852	2.1626
C5	1.5347	2.1785	2.1503	2.5087		1.5247	2.8970	2.4482	3.3266	3.4706	1.0915	2.7659	1.0901	2.1478	3.2914	2.1626	3.8852
C6	2.5123	3.4675	2.7703	2.8970	1.5247		2.4187	1.4700	2.0371	3.8872	2.1555	3.2840	2.1341	1.1000	2.6846	1.0893	3.3512
C7	2.5123	3.4675	2.7703	1.5247	2.8970	2.4187		1.4700	2.0371	2.1555	3.8872	2.1341	3.2840	2.6846	1.1000	3.3512	1.0893
N8	2.9006	3.8832	3.3122	2.4482	2.4482	1.4700	1.4700		1.0120	3.3946	3.3946	2.6779	2.6779	2.1383	2.1383	2.0848	2.0848
H9	3.8313	4.8526	4.0853	3.3266	3.3266	2.0371	2.0371	1.0120		4.1614	4.1614	3.5888	3.5888	2.4285	2.4285	2.3416	2.3416
H10	2.1824	2.5372	2.4883	1.0915	3.4706	3.8872	2.1555	3.3946	4.1614		4.3264	1.7645	3.7758	4.1007	2.4675	4.9177	2.4936
H11	2.1824	2.5372	2.4883	3.4706	1.0915	2.1555	3.8872	3.3946	4.1614	4.3264		3.7758	1.7645	2.4675	4.1007	2.4936	4.9177
H12	2.1525	2.4926	3.0462	1.0901	2.7659	3.2840	2.1341	2.6779	3.5888	1.7645	3.7758		2.5757	3.9526	3.0392	4.0926	2.4604
H13	2.1525	2.4926	3.0462	2.7659	1.0901	2.1341	3.2840	2.6779	3.5888	3.7758	1.7645	2.5757		3.0392	3.9526	2.4604	4.0926
H14	2.7711	3.7726	2.5776	3.2914	2.1478	1.1000	2.6846	2.1383	2.4285	4.1007	2.4675	3.9526	3.0392		2.4795	1.7701	3.6646
H15	2.7711	3.7726	2.5776	2.1478	3.2914	2.6846	1.1000	2.1383	2.4285	2.4675	4.1007	3.0392	3.9526	2.4795		3.6646	1.7701
H16	3.4647	4.3094	3.7701	3.8852	2.1626	1.0893	3.3512	2.0848	2.3416	4.9177	2.4936	4.0926	2.4604	1.7701	3.6646		4.1527
H17	3.4647	4.3094	3.7701	2.1626	3.8852	3.3512	1.0893	2.0848	2.3416	2.4936	4.9177	2.4604	4.0926	3.6646	1.7701	4.1527

picture of Piperidine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.402	C1	C4	H10	111.286
C1	C4	H12	109.007	C1	C5	C6	110.402
C1	C5	H11	111.286	C1	C5	H13	109.007
H2	C1	H3	107.540	H2	C1	C4	111.058
H2	C1	C5	111.058	H3	C1	C4	108.736
H3	C1	C5	108.736	C4	C1	C5	109.634
C4	C7	N8	109.656	C4	C7	H15	108.752
C4	C7	H17	110.538	C5	C6	N8	109.656
C5	C6	H14	108.752	C5	C6	H16	110.538
C6	C5	H11	109.845	C6	C5	H13	108.253
C6	N8	C7	110.714	C6	N8	H9	108.925
C7	C4	H10	109.845	C7	C4	H12	108.253
C7	N8	H9	108.925	N8	C6	H14	111.808
N8	C6	H16	108.173	N8	C7	H15	111.808
N8	C7	H17	108.173	H10	C4	H12	107.961
H11	C5	H13	107.961	H14	C6	H16	107.904
H15	C7	H17	107.904

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.185
2	H	0.101
3	H	0.084
4	C	-0.172
5	C	-0.172
6	C	-0.093
7	C	-0.093
8	N	-0.252
9	H	0.112
10	H	0.096
11	H	0.096
12	H	0.086
13	H	0.086
14	H	0.060
15	H	0.060
16	H	0.093
17	H	0.093

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	8.831	0.299	0.000
y	0.299	9.884	0.000
z	0.000	0.000	10.319

<r²> (average value of r²) Å²

<r²>	157.674
(<r²>)^1/2	12.557

Conformer 2 (NH axial)

Jump to S1C1

Energy calculated at B2PLYP/cc-pVTZ

	hartrees
Energy at 0K	-251.755540
Energy at 298.15K	-251.769881
HF Energy	-251.405422
Nuclear repulsion energy	259.183761

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 B2PLYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3510	3368	0.58
2	A'	3091	2965	62.77
3	A'	3082	2957	48.95
4	A'	3075	2950	51.01
5	A'	3032	2909	72.20
6	A'	3029	2906	12.73
7	A'	3025	2902	9.15
8	A'	1514	1452	2.67
9	A'	1498	1438	9.68
10	A'	1496	1436	2.50
11	A'	1406	1349	2.99
12	A'	1387	1331	1.99
13	A'	1347	1293	0.11
14	A'	1291	1238	7.24
15	A'	1200	1152	2.72
16	A'	1056	1013	1.40
17	A'	1024	983	7.54
18	A'	925	888	10.24
19	A'	868	833	28.93
20	A'	824	791	2.39
21	A'	766	735	98.12
22	A'	552	530	2.22
23	A'	437	420	1.02
24	A'	385	369	5.43
25	A'	237	227	4.57
26	A"	3089	2964	38.57
27	A"	3073	2949	73.01
28	A"	3029	2906	0.34
29	A"	3023	2900	42.20
30	A"	1504	1443	5.68
31	A"	1495	1434	2.31
32	A"	1481	1421	5.91
33	A"	1389	1333	1.19
34	A"	1376	1321	1.10
35	A"	1362	1306	1.32
36	A"	1310	1257	0.64
37	A"	1222	1172	12.31
38	A"	1132	1086	15.00
39	A"	1128	1083	5.60
40	A"	1073	1030	3.88
41	A"	956	917	3.76
42	A"	882	846	0.04
43	A"	813	780	0.27
44	A"	457	438	0.77
45	A"	235	225	0.08

Unscaled Zero Point Vibrational Energy (zpe) 35042.5 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 33619.8 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 B2PLYP/cc-pVTZ

A	B	C
0.15057	0.14735	0.08482

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

Geometric Data calculated at B2PLYP/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.644	1.318	0.000
H2	0.586	2.407	0.000
H3	1.708	1.060	0.000
C4	-0.009	0.744	1.257
C5	-0.009	0.744	-1.257
C6	-0.009	-0.786	-1.212
C7	-0.009	-0.786	1.212
N8	-0.608	-1.346	0.000
H9	-1.601	-1.141	0.000
H10	0.509	1.092	2.153
H11	0.509	1.092	-2.153
H12	-1.041	1.099	1.328
H13	-1.041	1.099	-1.328
H14	1.022	-1.146	-1.264
H15	1.022	-1.146	1.264
H16	-0.532	-1.198	-2.075
H17	-0.532	-1.198	2.075

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0906	1.0941	1.5290	1.5290	2.5141	2.5141	2.9436	3.3301	2.1694	2.1694	2.1570	2.1570	2.7953	2.7953	3.4665	3.4665
H2	1.0906		1.7526	2.1682	2.1682	3.4663	3.4663	3.9382	4.1681	2.5242	2.5242	2.4740	2.4740	3.7966	3.7966	4.3066	4.3066
H3	1.0941	1.7526		2.1515	2.1515	2.7971	2.7971	3.3394	3.9743	2.4647	2.4647	3.0532	3.0532	2.6339	2.6339	3.7974	3.7974
C4	1.5290	2.1682	2.1515		2.5150	2.9047	1.5302	2.5115	2.7694	1.0919	3.4674	1.0941	2.8063	3.3160	2.1532	3.8920	2.1704
C5	1.5290	2.1682	2.1515	2.5150		1.5302	2.9047	2.5115	2.7694	3.4674	1.0919	2.8063	1.0941	2.1532	3.3160	2.1704	3.8920
C6	2.5141	3.4663	2.7971	2.9047	1.5302		2.4239	1.4633	2.0322	3.8883	2.1634	3.3270	2.1524	1.0938	2.7066	1.0900	3.3537
C7	2.5141	3.4663	2.7971	1.5302	2.9047	2.4239		1.4633	2.0322	2.1634	3.8883	2.1524	3.3270	2.7066	1.0938	3.3537	1.0900
N8	2.9436	3.9382	3.3394	2.5115	2.5115	1.4633	1.4633		1.0143	3.4392	3.4392	2.8163	2.8163	2.0724	2.0724	2.0817	2.0817
H9	3.3301	4.1681	3.9743	2.7694	2.7694	2.0322	2.0322	1.0143		3.7519	3.7519	2.6640	2.6640	2.9121	2.9121	2.3349	2.3349
H10	2.1694	2.5242	2.4647	1.0919	3.4674	3.8883	2.1634	3.4392	3.7519		4.3066	1.7566	3.8106	4.1175	2.4625	4.9198	2.5162
H11	2.1694	2.5242	2.4647	3.4674	1.0919	2.1634	3.8883	3.4392	3.7519	4.3066		3.8106	1.7566	2.4625	4.1175	2.5162	4.9198
H12	2.1570	2.4740	3.0532	1.0941	2.8063	3.3270	2.1524	2.8163	2.6640	1.7566	3.8106		2.6553	4.0026	3.0506	4.1368	2.4685
H13	2.1570	2.4740	3.0532	2.8063	1.0941	2.1524	3.3270	2.8163	2.6640	3.8106	1.7566	2.6553		3.0506	4.0026	2.4685	4.1368
H14	2.7953	3.7966	2.6339	3.3160	2.1532	1.0938	2.7066	2.0724	2.9121	4.1175	2.4625	4.0026	3.0506		2.5286	1.7538	3.6837
H15	2.7953	3.7966	2.6339	2.1532	3.3160	2.7066	1.0938	2.0724	2.9121	2.4625	4.1175	3.0506	4.0026	2.5286		3.6837	1.7538
H16	3.4665	4.3066	3.7974	3.8920	2.1704	1.0900	3.3537	2.0817	2.3349	4.9198	2.5162	4.1368	2.4685	1.7538	3.6837		4.1501
H17	3.4665	4.3066	3.7974	2.1704	3.8920	3.3537	1.0900	2.0817	2.3349	2.5162	4.9198	2.4685	4.1368	3.6837	1.7538	4.1501

picture of Piperidine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.536	C1	C4	H10	110.624
C1	C4	H12	109.513	C1	C5	C6	110.536
C1	C5	H11	110.624	C1	C5	H13	109.513
H2	C1	H3	106.687	H2	C1	C4	110.610
H2	C1	C5	110.610	H3	C1	C4	109.088
H3	C1	C5	109.088	C4	C1	C5	110.654
C4	C7	N8	114.045	C4	C7	H15	109.158
C4	C7	H17	110.736	C5	C6	N8	114.045
C5	C6	H14	109.158	C5	C6	H16	110.736
C6	C5	H11	110.067	C6	C5	H13	109.075
C6	N8	C7	111.837	C6	N8	H9	108.863
C7	C4	H10	110.067	C7	C4	H12	109.075
C7	N8	H9	108.863	N8	C6	H14	107.400
N8	C6	H16	108.352	N8	C7	H15	107.400
N8	C7	H17	108.352	H10	C4	H12	106.944
H11	C5	H13	106.944	H14	C6	H16	106.855
H15	C7	H17	106.855

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.182
2	H	0.103
3	H	0.088
4	C	-0.189
5	C	-0.189
6	C	-0.103
7	C	-0.103
8	N	-0.239
9	H	0.092
10	H	0.096
11	H	0.096
12	H	0.081
13	H	0.081
14	H	0.083
15	H	0.083
16	H	0.101
17	H	0.101

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

	x	y	z	Total
	-0.238	1.138	0.000	1.163
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.335	-0.338	0.000
y	-0.338	-43.859	0.000
z	0.000	0.000	-38.394

Traceless
	x	y	z
x	3.792	-0.338	0.000
y	-0.338	-5.994	0.000
z	0.000	0.000	2.203

Polar
3z²-r²	4.406
x²-y²	6.524
xy	-0.338
xz	0.000
yz	0.000

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

	x	y	z
x	8.927	0.304	0.000
y	0.304	9.564	0.000
z	0.000	0.000	10.329

<r²> (average value of r²) Å²

<r²>	158.164
(<r²>)^1/2	12.576

All results from a given calculation for C₅H₁₁N (Piperidine)

using model chemistry: B2PLYP/cc-pVTZ

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
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C5H11N (Piperidine)

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

Conformer 1 (NH equatorial)

Conformer 2 (NH axial)

All results from a given calculation for C₅H₁₁N (Piperidine)