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 PBEPBE/6-311G*

	hartrees
Energy at 0K	-251.607610
Energy at 298.15K	-251.621809
Nuclear repulsion energy	258.143151

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 PBEPBE/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3425	3390	2.94
2	A'	3012	2980	86.55
3	A'	2999	2968	9.93
4	A'	2995	2964	69.69
5	A'	2962	2931	19.07
6	A'	2943	2913	31.26
7	A'	2813	2784	185.48
8	A'	1465	1450	3.01
9	A'	1452	1437	9.03
10	A'	1445	1430	11.53
11	A'	1381	1367	0.97
12	A'	1338	1324	0.39
13	A'	1284	1270	0.50
14	A'	1259	1246	2.67
15	A'	1130	1119	5.29
16	A'	1044	1033	6.89
17	A'	1028	1017	6.68
18	A'	897	888	1.43
19	A'	848	839	15.83
20	A'	813	805	1.06
21	A'	753	745	87.99
22	A'	529	524	19.61
23	A'	424	420	7.50
24	A'	389	385	1.19
25	A'	244	241	1.30
26	A"	3007	2975	22.67
27	A"	2996	2965	90.47
28	A"	2963	2932	28.02
29	A"	2805	2776	37.21
30	A"	1457	1442	0.73
31	A"	1449	1434	1.08
32	A"	1433	1418	5.21
33	A"	1339	1325	0.00
34	A"	1321	1307	10.14
35	A"	1306	1292	18.58
36	A"	1265	1252	3.01
37	A"	1157	1145	6.75
38	A"	1139	1127	4.92
39	A"	1111	1099	14.86
40	A"	1045	1034	3.08
41	A"	955	945	0.81
42	A"	869	860	0.54
43	A"	796	787	0.46
44	A"	439	435	0.86
45	A"	242	239	0.44

Unscaled Zero Point Vibrational Energy (zpe) 33980.8 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 33627.4 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 PBEPBE/6-311G*

A	B	C
0.15029	0.14717	0.08434

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

Geometric Data calculated at PBEPBE/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.634	1.334	0.000
H2	0.567	2.435	0.000
H3	1.713	1.087	0.000
C4	-0.013	0.750	1.265
C5	-0.013	0.750	-1.265
C6	-0.013	-0.781	-1.212
C7	-0.013	-0.781	1.212
N8	-0.706	-1.230	0.000
H9	-0.767	-2.251	0.000
H10	0.516	1.095	2.169
H11	0.516	1.095	-2.169
H12	-1.058	1.097	1.343
H13	-1.058	1.097	-1.343
H14	1.044	-1.141	-1.257
H15	1.044	-1.141	1.257
H16	-0.536	-1.196	-2.089
H17	-0.536	-1.196	2.089

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.1031	1.1067	1.5361	1.5361	2.5220	2.5220	2.8932	3.8492	2.1856	2.1856	2.1739	2.1739	2.8058	2.8058	3.4836	3.4836
H2	1.1031		1.7693	2.1849	2.1849	3.4851	3.4851	3.8796	4.8721	2.5500	2.5500	2.4966	2.4966	3.8203	3.8203	4.3318	4.3318
H3	1.1067	1.7693		2.1666	2.1666	2.8178	2.8178	3.3503	4.1592	2.4778	2.4778	3.0800	3.0800	2.6445	2.6445	3.8262	3.8262
C4	1.5361	2.1849	2.1666		2.5297	2.9118	1.5321	2.4499	3.3431	1.1034	3.4918	1.1041	2.8313	3.3248	2.1667	3.9130	2.1774
C5	1.5361	2.1849	2.1666	2.5297		1.5321	2.9118	2.4499	3.3431	3.4918	1.1034	2.8313	1.1041	2.1667	3.3248	2.1774	3.9130
C6	2.5220	3.4851	2.8178	2.9118	1.5321		2.4238	1.4665	2.0491	3.9030	2.1720	3.3393	2.1537	1.1179	2.7098	1.1026	3.3680
C7	2.5220	3.4851	2.8178	1.5321	2.9118	2.4238		1.4665	2.0491	2.1720	3.9030	2.1537	3.3393	2.7098	1.1179	3.3680	1.1026
N8	2.8932	3.8796	3.3503	2.4499	2.4499	1.4665	1.4665		1.0228	3.4071	3.4071	2.7106	2.7106	2.1567	2.1567	2.0964	2.0964
H9	3.8492	4.8721	4.1592	3.3431	3.3431	2.0491	2.0491	1.0228		4.1896	4.1896	3.6199	3.6199	2.4685	2.4685	2.3519	2.3519
H10	2.1856	2.5500	2.4778	1.1034	3.4918	3.9030	2.1720	3.4071	4.1896		4.3387	1.7779	3.8495	4.1255	2.4724	4.9491	2.5228
H11	2.1856	2.5500	2.4778	3.4918	1.1034	2.1720	3.9030	3.4071	4.1896	4.3387		3.8495	1.7779	2.4724	4.1255	2.5228	4.9491
H12	2.1739	2.4966	3.0800	1.1041	2.8313	3.3393	2.1537	2.7106	3.6199	1.7779	3.8495		2.6869	4.0241	3.0723	4.1613	2.4676
H13	2.1739	2.4966	3.0800	2.8313	1.1041	2.1537	3.3393	2.7106	3.6199	3.8495	1.7779	2.6869		3.0723	4.0241	2.4676	4.1613
H14	2.8058	3.8203	2.6445	3.3248	2.1667	1.1179	2.7098	2.1567	2.4685	4.1255	2.4724	4.0241	3.0723		2.5139	1.7871	3.7011
H15	2.8058	3.8203	2.6445	2.1667	3.3248	2.7098	1.1179	2.1567	2.4685	2.4724	4.1255	3.0723	4.0241	2.5139		3.7011	1.7871
H16	3.4836	4.3318	3.8262	3.9130	2.1774	1.1026	3.3680	2.0964	2.3519	4.9491	2.5228	4.1613	2.4676	1.7871	3.7011		4.1785
H17	3.4836	4.3318	3.8262	2.1774	3.9130	3.3680	1.1026	2.0964	2.3519	2.5228	4.9491	2.4676	4.1613	3.7011	1.7871	4.1785

picture of Piperidine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.564	C1	C4	H10	110.727
C1	C4	H12	109.761	C1	C5	C6	110.564
C1	C5	H11	110.727	C1	C5	H13	109.761
H2	C1	H3	106.389	H2	C1	C4	110.689
H2	C1	C5	110.689	H3	C1	C4	109.047
H3	C1	C5	109.047	C4	C1	C5	110.853
C4	C7	N8	109.554	C4	C7	H15	108.690
C4	C7	H17	110.411	C5	C6	N8	109.554
C5	C6	H14	108.690	C5	C6	H16	110.411
C6	C5	H11	109.939	C6	C5	H13	108.473
C6	N8	C7	111.461	C6	N8	H9	109.509
C7	C4	H10	109.939	C7	C4	H12	108.473
C7	N8	H9	109.509	N8	C6	H14	112.431
N8	C6	H16	108.548	N8	C7	H15	112.431
N8	C7	H17	108.548	H10	C4	H12	107.294
H11	C5	H13	107.294	H14	C6	H16	107.183
H15	C7	H17	107.183

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.433
2	H	0.214
3	H	0.202
4	C	-0.401
5	C	-0.401
6	C	-0.306
7	C	-0.306
8	N	-0.483
9	H	0.300
10	H	0.207
11	H	0.207
12	H	0.212
13	H	0.212
14	H	0.178
15	H	0.178
16	H	0.209
17	H	0.209

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

	x	y	z	Total
	0.648	-0.558	0.000	0.855
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.858	0.039	0.000
y	0.039	-36.880	0.000
z	0.000	0.000	-38.561

Traceless
	x	y	z
x	-4.137	0.039	0.000
y	0.039	3.329	0.000
z	0.000	0.000	0.808

Polar
3z²-r²	1.616
x²-y²	-4.978
xy	0.039
xz	0.000
yz	0.000

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

	x	y	z
x	8.824	0.269	0.000
y	0.269	9.804	0.000
z	0.000	0.000	10.279

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (NH axial)

Jump to S1C1

Energy calculated at PBEPBE/6-311G*

	hartrees
Energy at 0K	-251.606700
Energy at 298.15K	-251.620814
Nuclear repulsion energy	257.469949

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 PBEPBE/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3384	3349	6.17
2	A'	3002	2971	76.08
3	A'	2995	2964	51.94
4	A'	2987	2956	63.76
5	A'	2944	2913	64.45
6	A'	2941	2910	38.14
7	A'	2937	2906	8.76
8	A'	1461	1446	4.73
9	A'	1446	1431	12.98
10	A'	1442	1427	5.38
11	A'	1354	1339	1.88
12	A'	1342	1328	1.39
13	A'	1305	1292	0.03
14	A'	1250	1237	8.15
15	A'	1156	1144	3.80
16	A'	1024	1013	0.79
17	A'	988	978	6.23
18	A'	904	895	12.22
19	A'	838	829	40.05
20	A'	803	795	0.50
21	A'	746	738	106.93
22	A'	529	524	2.59
23	A'	424	420	1.12
24	A'	376	372	6.12
25	A'	232	230	5.22
26	A"	3000	2969	44.91
27	A"	2985	2954	85.21
28	A"	2941	2910	0.09
29	A"	2933	2903	48.74
30	A"	1463	1447	5.91
31	A"	1438	1424	8.64
32	A"	1431	1416	2.04
33	A"	1339	1325	0.92
34	A"	1327	1313	1.97
35	A"	1309	1295	1.51
36	A"	1270	1257	0.54
37	A"	1183	1171	12.68
38	A"	1099	1087	7.89
39	A"	1092	1080	11.59
40	A"	1043	1033	4.10
41	A"	922	913	4.65
42	A"	857	848	0.43
43	A"	780	772	0.05
44	A"	441	436	0.83
45	A"	225	223	0.07

Unscaled Zero Point Vibrational Energy (zpe) 33943.6 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 33590.6 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 PBEPBE/6-311G*

A	B	C
0.14905	0.14525	0.08379

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

Geometric Data calculated at PBEPBE/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.639	1.331	0.000
H2	0.575	2.432	0.000
H3	1.718	1.083	0.000
C4	-0.008	0.748	1.266
C5	-0.008	0.748	-1.266
C6	-0.008	-0.791	-1.216
C7	-0.008	-0.791	1.216
N8	-0.607	-1.360	0.000
H9	-1.611	-1.147	0.000
H10	0.516	1.102	2.171
H11	0.516	1.102	-2.171
H12	-1.052	1.107	1.347
H13	-1.052	1.107	-1.347
H14	1.035	-1.156	-1.269
H15	1.035	-1.156	1.269
H16	-0.531	-1.214	-2.089
H17	-0.531	-1.214	2.089

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.1031	1.1068	1.5366	1.5366	2.5292	2.5292	2.9651	3.3469	2.1869	2.1869	2.1736	2.1736	2.8197	2.8197	3.4945	3.4945
H2	1.1031		1.7678	2.1859	2.1859	3.4932	3.4932	3.9717	4.1937	2.5469	2.5469	2.4933	2.4933	3.8334	3.8334	4.3454	4.3454
H3	1.1068	1.7678		2.1668	2.1668	2.8230	2.8230	3.3727	4.0070	2.4822	2.4822	3.0803	3.0803	2.6629	2.6629	3.8343	3.8343
C4	1.5366	2.1859	2.1668		2.5316	2.9197	1.5395	2.5305	2.7859	1.1047	3.4949	1.1069	2.8360	3.3373	2.1713	3.9218	2.1913
C5	1.5366	2.1859	2.1668	2.5316		1.5395	2.9197	2.5305	2.7859	3.4949	1.1047	2.8360	1.1069	2.1713	3.3373	2.1913	3.9218
C6	2.5292	3.4932	2.8230	2.9197	1.5395		2.4313	1.4698	2.0429	3.9153	2.1842	3.3550	2.1699	1.1067	2.7191	1.1027	3.3727
C7	2.5292	3.4932	2.8230	1.5395	2.9197	2.4313		1.4698	2.0429	2.1842	3.9153	2.1699	3.3550	2.7191	1.1067	3.3727	1.1027
N8	2.9651	3.9717	3.3727	2.5305	2.5305	1.4698	1.4698		1.0261	3.4695	3.4695	2.8454	2.8454	2.0851	2.0851	2.0957	2.0957
H9	3.3469	4.1937	4.0070	2.7859	2.7859	2.0429	2.0429	1.0261		3.7810	3.7810	2.6844	2.6844	2.9344	2.9344	2.3529	2.3529
H10	2.1869	2.5469	2.4822	1.1047	3.4949	3.9153	2.1842	3.4695	3.7810		4.3429	1.7717	3.8516	4.1478	2.4870	4.9614	2.5432
H11	2.1869	2.5469	2.4822	3.4949	1.1047	2.1842	3.9153	3.4695	3.7810	4.3429		3.8516	1.7717	2.4870	4.1478	2.5432	4.9614
H12	2.1736	2.4933	3.0803	1.1069	2.8360	3.3550	2.1699	2.8454	2.6844	1.7717	3.8516		2.6932	4.0396	3.0798	4.1792	2.4923
H13	2.1736	2.4933	3.0803	2.8360	1.1069	2.1699	3.3550	2.8454	2.6844	3.8516	1.7717	2.6932		3.0798	4.0396	2.4923	4.1792
H14	2.8197	3.8334	2.6629	3.3373	2.1713	1.1067	2.7191	2.0851	2.9344	4.1478	2.4870	4.0396	3.0798		2.5372	1.7690	3.7056
H15	2.8197	3.8334	2.6629	2.1713	3.3373	2.7191	1.1067	2.0851	2.9344	2.4870	4.1478	3.0798	4.0396	2.5372		3.7056	1.7690
H16	3.4945	4.3454	3.8343	3.9218	2.1913	1.1027	3.3727	2.0957	2.3529	4.9614	2.5432	4.1792	2.4923	1.7690	3.7056		4.1786
H17	3.4945	4.3454	3.8343	2.1913	3.9218	3.3727	1.1027	2.0957	2.3529	2.5432	4.9614	2.4923	4.1792	3.7056	1.7690	4.1786

picture of Piperidine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.617	C1	C4	H10	110.726
C1	C4	H12	109.551	C1	C5	C6	110.617
C1	C5	H11	110.726	C1	C5	H13	109.551
H2	C1	H3	106.252	H2	C1	C4	110.734
H2	C1	C5	110.734	H3	C1	C4	109.028
H3	C1	C5	109.028	C4	C1	C5	110.927
C4	C7	N8	114.450	C4	C7	H15	109.190
C4	C7	H17	110.984	C5	C6	N8	114.450
C5	C6	H14	109.190	C5	C6	H16	110.984
C6	C5	H11	110.310	C6	C5	H13	109.065
C6	N8	C7	111.594	C6	N8	H9	108.561
C7	C4	H10	110.310	C7	C4	H12	109.065
C7	N8	H9	108.561	N8	C6	H14	107.205
N8	C6	H16	108.258	N8	C7	H15	107.205
N8	C7	H17	108.258	H10	C4	H12	106.471
H11	C5	H13	106.471	H14	C6	H16	106.384
H15	C7	H17	106.384

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.425
2	H	0.215
3	H	0.206
4	C	-0.413
5	C	-0.413
6	C	-0.339
7	C	-0.339
8	N	-0.442
9	H	0.284
10	H	0.208
11	H	0.208
12	H	0.197
13	H	0.197
14	H	0.213
15	H	0.213
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
	-0.303	1.099	0.000	1.140
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.451	-0.215	0.000
y	-0.215	-44.114	0.000
z	0.000	0.000	-38.563

Traceless
	x	y	z
x	3.888	-0.215	0.000
y	-0.215	-6.107	0.000
z	0.000	0.000	2.219

Polar
3z²-r²	4.439
x²-y²	6.663
xy	-0.215
xz	0.000
yz	0.000

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

	x	y	z
x	8.959	0.279	0.000
y	0.279	9.407	0.000
z	0.000	0.000	10.314

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C₅H₁₁N (Piperidine)

using model chemistry: PBEPBE/6-311G*

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: PBEPBE/6-311G*

States and conformations

Conformer 1 (NH equatorial)

Conformer 2 (NH axial)

All results from a given calculation for C₅H₁₁N (Piperidine)