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 HSEh1PBE/cc-pVTZ

	hartrees
Energy at 0K	-251.707244
Energy at 298.15K	-251.721622
HF Energy	-251.707244
Nuclear repulsion energy	260.354880

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 HSEh1PBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3568	3429	0.16
2	A'	3093	2973	67.52
3	A'	3082	2962	11.08
4	A'	3078	2958	56.96
5	A'	3042	2924	19.35
6	A'	3024	2906	25.58
7	A'	2911	2798	150.33
8	A'	1500	1442	2.81
9	A'	1486	1428	8.49
10	A'	1477	1419	9.10
11	A'	1423	1368	1.34
12	A'	1381	1328	0.58
13	A'	1318	1267	1.17
14	A'	1289	1239	2.94
15	A'	1169	1124	4.95
16	A'	1071	1029	4.61
17	A'	1062	1021	7.70
18	A'	921	885	2.28
19	A'	873	839	13.37
20	A'	839	806	0.26
21	A'	767	737	78.25
22	A'	540	519	20.80
23	A'	434	418	6.44
24	A'	394	378	1.37
25	A'	244	235	1.14
26	A"	3089	2969	23.14
27	A"	3078	2959	74.90
28	A"	3043	2925	22.74
29	A"	2906	2793	31.21
30	A"	1495	1437	2.13
31	A"	1484	1427	1.66
32	A"	1467	1410	5.07
33	A"	1380	1326	0.35
34	A"	1363	1310	11.70
35	A"	1348	1295	17.49
36	A"	1297	1246	2.40
37	A"	1196	1150	11.88
38	A"	1169	1123	4.37
39	A"	1156	1111	8.13
40	A"	1077	1035	2.51
41	A"	979	941	0.73
42	A"	897	862	0.50
43	A"	820	788	0.40
44	A"	451	434	0.76
45	A"	245	235	0.35

Unscaled Zero Point Vibrational Energy (zpe) 34961.8 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 33601.7 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 HSEh1PBE/cc-pVTZ

A	B	C
0.15274	0.14973	0.08567

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

Geometric Data calculated at HSEh1PBE/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.630	1.322	0.000
H2	0.565	2.413	0.000
H3	1.698	1.073	0.000
C4	-0.015	0.745	1.254
C5	-0.015	0.745	-1.254
C6	-0.015	-0.774	-1.204
C7	-0.015	-0.774	1.204
N8	-0.689	-1.225	0.000
H9	-0.772	-2.231	0.000
H10	0.509	1.088	2.150
H11	0.509	1.088	-2.150
H12	-1.050	1.091	1.328
H13	-1.050	1.091	-1.328
H14	1.031	-1.129	-1.255
H15	1.031	-1.129	1.255
H16	-0.537	-1.183	-2.072
H17	-0.537	-1.183	2.072

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0927	1.0964	1.5240	1.5240	2.5021	2.5021	2.8680	3.8199	2.1661	2.1661	2.1545	2.1545	2.7829	2.7829	3.4543	3.4543
H2	1.0927		1.7548	2.1657	2.1657	3.4558	3.4558	3.8472	4.8325	2.5262	2.5262	2.4736	2.4736	3.7865	3.7865	4.2938	4.2938
H3	1.0964	1.7548		2.1484	2.1484	2.7924	2.7924	3.3132	4.1255	2.4568	2.4568	3.0526	3.0526	2.6211	2.6211	3.7923	3.7923
C4	1.5240	2.1657	2.1484		2.5086	2.8902	1.5200	2.4304	3.3174	1.0930	3.4614	1.0941	2.8037	3.3024	2.1464	3.8802	2.1585
C5	1.5240	2.1657	2.1484	2.5086		1.5200	2.8902	2.4304	3.3174	3.4614	1.0930	2.8037	1.0941	2.1464	3.3024	2.1585	3.8802
C6	2.5021	3.4558	2.7924	2.8902	1.5200		2.4090	1.4519	2.0364	3.8721	2.1528	3.3114	2.1369	1.1060	2.6967	1.0923	3.3432
C7	2.5021	3.4558	2.7924	1.5200	2.8902	2.4090		1.4519	2.0364	2.1528	3.8721	2.1369	3.3114	2.6967	1.1060	3.3432	1.0923
N8	2.8680	3.8472	3.3132	2.4304	2.4304	1.4519	1.4519		1.0101	3.3770	3.3770	2.6939	2.6939	2.1318	2.1318	2.0781	2.0781
H9	3.8199	4.8325	4.1255	3.3174	3.3174	2.0364	2.0364	1.0101		4.1568	4.1568	3.5889	3.5889	2.4581	2.4581	2.3341	2.3341
H10	2.1661	2.5262	2.4568	1.0930	3.4614	3.8721	2.1528	3.3770	4.1568		4.3000	1.7630	3.8118	4.0967	2.4466	4.9069	2.5014
H11	2.1661	2.5262	2.4568	3.4614	1.0930	2.1528	3.8721	3.3770	4.1568	4.3000		3.8118	1.7630	2.4466	4.0967	2.5014	4.9069
H12	2.1545	2.4736	3.0526	1.0941	2.8037	3.3114	2.1369	2.6939	3.5889	1.7630	3.8118		2.6562	3.9922	3.0443	4.1227	2.4470
H13	2.1545	2.4736	3.0526	2.8037	1.0941	2.1369	3.3114	2.6939	3.5889	3.8118	1.7630	2.6562		3.0443	3.9922	2.4470	4.1227
H14	2.7829	3.7865	2.6211	3.3024	2.1464	1.1060	2.6967	2.1318	2.4581	4.0967	2.4466	3.9922	3.0443		2.5110	1.7694	3.6793
H15	2.7829	3.7865	2.6211	2.1464	3.3024	2.6967	1.1060	2.1318	2.4581	2.4466	4.0967	3.0443	3.9922	2.5110		3.6793	1.7694
H16	3.4543	4.2938	3.7923	3.8802	2.1585	1.0923	3.3432	2.0781	2.3341	4.9069	2.5014	4.1227	2.4470	1.7694	3.6793		4.1444
H17	3.4543	4.2938	3.7923	2.1585	3.8802	3.3432	1.0923	2.0781	2.3341	2.5014	4.9069	2.4470	4.1227	3.6793	1.7694	4.1444

picture of Piperidine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.569	C1	C4	H10	110.654
C1	C4	H12	109.665	C1	C5	C6	110.569
C1	C5	H11	110.654	C1	C5	H13	109.665
H2	C1	H3	106.563	H2	C1	C4	110.633
H2	C1	C5	110.633	H3	C1	C4	109.057
H3	C1	C5	109.057	C4	C1	C5	110.782
C4	C7	N8	109.713	C4	C7	H15	108.619
C4	C7	H17	110.366	C5	C6	N8	109.713
C5	C6	H14	108.619	C5	C6	H16	110.366
C6	C5	H11	109.877	C6	C5	H13	108.565
C6	N8	C7	112.118	C6	N8	H9	110.325
C7	C4	H10	109.877	C7	C4	H12	108.565
C7	N8	H9	110.325	N8	C6	H14	112.195
N8	C6	H16	108.716	N8	C7	H15	112.195
N8	C7	H17	108.716	H10	C4	H12	107.434
H11	C5	H13	107.434	H14	C6	H16	107.203
H15	C7	H17	107.203

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.172
2	H	0.092
3	H	0.081
4	C	-0.162
5	C	-0.162
6	C	-0.093
7	C	-0.093
8	N	-0.208
9	H	0.105
10	H	0.087
11	H	0.087
12	H	0.081
13	H	0.081
14	H	0.055
15	H	0.055
16	H	0.084
17	H	0.084

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

	x	y	z	Total
	0.619	-0.474	0.000	0.780
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.199	0.008	0.000
y	0.008	-36.656	0.000
z	0.000	0.000	-38.162

Traceless
	x	y	z
x	-3.790	0.008	0.000
y	0.008	3.025	0.000
z	0.000	0.000	0.765

Polar
3z²-r²	1.530
x²-y²	-4.543
xy	0.008
xz	0.000
yz	0.000

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

	x	y	z
x	8.901	0.284	0.000
y	0.284	9.930	0.000
z	0.000	0.000	10.370

<r²> (average value of r²) Å²

<r²>	156.776
(<r²>)^1/2	12.521

Conformer 2 (NH axial)

Jump to S1C1

Energy calculated at HSEh1PBE/cc-pVTZ

	hartrees
Energy at 0K	-251.706040
Energy at 298.15K	-251.720343
HF Energy	-251.706040
Nuclear repulsion energy	259.881347

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 HSEh1PBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3531	3394	0.42
2	A'	3084	2964	63.13
3	A'	3078	2959	40.48
4	A'	3073	2953	48.46
5	A'	3026	2908	58.37
6	A'	3020	2902	39.31
7	A'	3017	2899	3.22
8	A'	1494	1436	3.36
9	A'	1478	1421	12.62
10	A'	1477	1419	3.13
11	A'	1397	1342	2.36
12	A'	1378	1325	2.72
13	A'	1341	1289	0.26
14	A'	1282	1232	6.94
15	A'	1191	1145	2.35
16	A'	1058	1017	1.55
17	A'	1025	985	8.23
18	A'	926	890	2.59
19	A'	866	833	36.40
20	A'	831	799	0.18
21	A'	753	724	102.82
22	A'	543	522	2.69
23	A'	436	419	1.10
24	A'	378	363	5.94
25	A'	233	224	5.25
26	A"	3082	2962	37.29
27	A"	3071	2952	74.06
28	A"	3022	2905	2.31
29	A"	3013	2896	38.29
30	A"	1496	1437	8.64
31	A"	1474	1417	4.60
32	A"	1465	1408	4.39
33	A"	1381	1328	0.72
34	A"	1367	1314	1.23
35	A"	1348	1296	1.69
36	A"	1301	1250	0.56
37	A"	1225	1177	16.89
38	A"	1147	1103	16.20
39	A"	1122	1078	0.57
40	A"	1075	1033	3.07
41	A"	948	912	3.91
42	A"	889	855	0.30
43	A"	806	775	0.14
44	A"	456	438	0.77
45	A"	230	221	0.06

Unscaled Zero Point Vibrational Energy (zpe) 34917.2 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 33558.9 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 HSEh1PBE/cc-pVTZ

A	B	C
0.15156	0.14825	0.08539

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

Geometric Data calculated at HSEh1PBE/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.639	1.316	0.000
H2	0.575	2.407	0.000
H3	1.705	1.064	0.000
C4	-0.009	0.741	1.255
C5	-0.009	0.741	-1.255
C6	-0.009	-0.785	-1.207
C7	-0.009	-0.785	1.207
N8	-0.601	-1.339	0.000
H9	-1.598	-1.165	0.000
H10	0.511	1.092	2.151
H11	0.511	1.092	-2.151
H12	-1.043	1.097	1.327
H13	-1.043	1.097	-1.327
H14	1.024	-1.144	-1.265
H15	1.024	-1.144	1.265
H16	-0.534	-1.198	-2.071
H17	-0.534	-1.198	2.071

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0925	1.0957	1.5253	1.5253	2.5084	2.5084	2.9305	3.3411	2.1669	2.1669	2.1544	2.1544	2.7933	2.7933	3.4624	3.4624
H2	1.0925		1.7555	2.1657	2.1657	3.4619	3.4619	3.9260	4.1810	2.5224	2.5224	2.4692	2.4692	3.7964	3.7964	4.3029	4.3029
H3	1.0957	1.7555		2.1495	2.1495	2.7957	2.7957	3.3306	3.9853	2.4610	2.4610	3.0528	3.0528	2.6345	2.6345	3.7977	3.7977
C4	1.5253	2.1657	2.1495		2.5102	2.8968	1.5269	2.5006	2.7811	1.0939	3.4637	1.0958	2.8044	3.3127	2.1505	3.8860	2.1686
C5	1.5253	2.1657	2.1495	2.5102		1.5269	2.8968	2.5006	2.7811	3.4637	1.0939	2.8044	1.0958	2.1505	3.3127	2.1686	3.8860
C6	2.5084	3.4619	2.7957	2.8968	1.5269		2.4142	1.4539	2.0310	3.8821	2.1640	3.3215	2.1502	1.0960	2.7032	1.0922	3.3457
C7	2.5084	3.4619	2.7957	1.5269	2.8968	2.4142		1.4539	2.0310	2.1640	3.8821	2.1502	3.3215	2.7032	1.0960	3.3457	1.0922
N8	2.9305	3.9260	3.3306	2.5006	2.5006	1.4539	1.4539		1.0122	3.4310	3.4310	2.8091	2.8091	2.0682	2.0682	2.0771	2.0771
H9	3.3411	4.1810	3.9853	2.7811	2.7811	2.0310	2.0310	1.0122		3.7641	3.7641	2.6807	2.6807	2.9112	2.9112	2.3287	2.3287
H10	2.1669	2.5224	2.4610	1.0939	3.4637	3.8821	2.1640	3.4310	3.7641		4.3028	1.7591	3.8102	4.1149	2.4596	4.9158	2.5180
H11	2.1669	2.5224	2.4610	3.4637	1.0939	2.1640	3.8821	3.4310	3.7641	4.3028		3.8102	1.7591	2.4596	4.1149	2.5180	4.9158
H12	2.1544	2.4692	3.0528	1.0958	2.8044	3.3215	2.1502	2.8091	2.6807	1.7591	3.8102		2.6548	4.0021	3.0499	4.1323	2.4655
H13	2.1544	2.4692	3.0528	2.8044	1.0958	2.1502	3.3215	2.8091	2.6807	3.8102	1.7591	2.6548		3.0499	4.0021	2.4655	4.1323
H14	2.7933	3.7964	2.6345	3.3127	2.1505	1.0960	2.7032	2.0682	2.9112	4.1149	2.4596	4.0021	3.0499		2.5293	1.7555	3.6823
H15	2.7933	3.7964	2.6345	2.1505	3.3127	2.7032	1.0960	2.0682	2.9112	2.4596	4.1149	3.0499	4.0021	2.5293		3.6823	1.7555
H16	3.4624	4.3029	3.7977	3.8860	2.1686	1.0922	3.3457	2.0771	2.3287	4.9158	2.5180	4.1323	2.4655	1.7555	3.6823		4.1425
H17	3.4624	4.3029	3.7977	2.1686	3.8860	3.3457	1.0922	2.0771	2.3287	2.5180	4.9158	2.4655	4.1323	3.6823	1.7555	4.1425

picture of Piperidine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.539	C1	C4	H10	110.573
C1	C4	H12	109.474	C1	C5	C6	110.539
C1	C5	H11	110.573	C1	C5	H13	109.474
H2	C1	H3	106.693	H2	C1	C4	110.559
H2	C1	C5	110.559	H3	C1	C4	109.088
H3	C1	C5	109.088	C4	C1	C5	110.747
C4	C7	N8	114.028	C4	C7	H15	109.048
C4	C7	H17	110.693	C5	C6	N8	114.028
C5	C6	H14	109.048	C5	C6	H16	110.693
C6	C5	H11	110.226	C6	C5	H13	109.035
C6	N8	C7	112.243	C6	N8	H9	109.585
C7	C4	H10	110.226	C7	C4	H12	109.035
C7	N8	H9	109.585	N8	C6	H14	107.579
N8	C6	H16	108.498	N8	C7	H15	107.579
N8	C7	H17	108.498	H10	C4	H12	106.910
H11	C5	H13	106.910	H14	C6	H16	106.696
H15	C7	H17	106.696

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.169
2	H	0.094
3	H	0.086
4	C	-0.179
5	C	-0.179
6	C	-0.104
7	C	-0.104
8	N	-0.198
9	H	0.087
10	H	0.086
11	H	0.086
12	H	0.077
13	H	0.077
14	H	0.078
15	H	0.078
16	H	0.091
17	H	0.091

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

	x	y	z	Total
	-0.280	1.049	0.000	1.086
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.072	-0.203	0.000
y	-0.203	-43.330	0.000
z	0.000	0.000	-38.143

Traceless
	x	y	z
x	3.665	-0.203	0.000
y	-0.203	-5.723	0.000
z	0.000	0.000	2.058

Polar
3z²-r²	4.116
x²-y²	6.259
xy	-0.203
xz	0.000
yz	0.000

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

	x	y	z
x	8.981	0.300	0.000
y	0.300	9.618	0.000
z	0.000	0.000	10.382

<r²> (average value of r²) Å²

<r²>	157.216
(<r²>)^1/2	12.539

All results from a given calculation for C₅H₁₁N (Piperidine)

using model chemistry: HSEh1PBE/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: HSEh1PBE/cc-pVTZ

States and conformations

Conformer 1 (NH equatorial)

Conformer 2 (NH axial)

All results from a given calculation for C₅H₁₁N (Piperidine)