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 B3LYP/6-31G

	hartrees
Energy at 0K	-251.834847
Energy at 298.15K	-251.849168
Nuclear repulsion energy	257.408225

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 B3LYP/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3546	3412	1.34
2	A'	3095	2978	104.19
3	A'	3085	2967	6.87
4	A'	3073	2956	66.59
5	A'	3040	2925	12.40
6	A'	3018	2903	31.02
7	A'	2897	2787	172.40
8	A'	1550	1491	3.13
9	A'	1536	1478	5.73
10	A'	1533	1475	7.21
11	A'	1446	1391	4.22
12	A'	1407	1353	0.20
13	A'	1332	1281	0.28
14	A'	1313	1263	3.28
15	A'	1189	1144	2.74
16	A'	1074	1034	5.79
17	A'	1070	1030	2.32
18	A'	911	876	4.03
19	A'	883	850	4.02
20	A'	825	793	0.78
21	A'	676	650	86.13
22	A'	540	520	57.19
23	A'	437	421	19.21
24	A'	385	370	5.10
25	A'	239	230	1.50
26	A"	3088	2971	2.19
27	A"	3082	2965	98.67
28	A"	3041	2925	39.44
29	A"	2889	2779	37.40
30	A"	1538	1480	0.23
31	A"	1525	1467	0.24
32	A"	1518	1461	4.49
33	A"	1405	1351	2.14
34	A"	1397	1344	0.47
35	A"	1376	1324	32.05
36	A"	1317	1267	2.08
37	A"	1217	1171	5.72
38	A"	1199	1153	8.85
39	A"	1142	1099	21.20
40	A"	1089	1048	1.61
41	A"	1006	968	0.96
42	A"	889	855	0.18
43	A"	841	809	0.64
44	A"	460	442	0.98
45	A"	245	236	0.42

Unscaled Zero Point Vibrational Energy (zpe) 35182.1 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 33845.2 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 B3LYP/6-31G

A	B	C
0.14801	0.14718	0.08337

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

Geometric Data calculated at B3LYP/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.641	1.331	0.000
H2	0.580	2.427	0.000
H3	1.712	1.073	0.000
C4	-0.018	0.756	1.271
C5	-0.018	0.756	-1.271
C6	-0.018	-0.782	-1.235
C7	-0.018	-0.782	1.235
N8	-0.666	-1.244	0.000
H9	-0.875	-2.237	0.000
H10	0.508	1.107	2.169
H11	0.508	1.107	-2.169
H12	-1.057	1.103	1.336
H13	-1.057	1.103	-1.336
H14	1.031	-1.139	-1.322
H15	1.031	-1.139	1.322
H16	-0.571	-1.184	-2.091
H17	-0.571	-1.184	2.091

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0975	1.1011	1.5430	1.5430	2.5341	2.5341	2.8872	3.8766	2.1844	2.1844	2.1726	2.1726	2.8278	2.8278	3.4880	3.4880
H2	1.0975		1.7643	2.1830	2.1830	3.4894	3.4894	3.8760	4.8854	2.5399	2.5399	2.4934	2.4934	3.8289	3.8289	4.3285	4.3285
H3	1.1011	1.7643		2.1697	2.1697	2.8205	2.8205	3.3193	4.2006	2.4808	2.4808	3.0743	3.0743	2.6648	2.6648	3.8310	3.8310
C4	1.5430	2.1830	2.1697		2.5422	2.9399	1.5378	2.4562	3.3625	1.0979	3.4975	1.0977	2.8278	3.3780	2.1656	3.9207	2.1774
C5	1.5430	2.1830	2.1697	2.5422		1.5378	2.9399	2.4562	3.3625	3.4975	1.0979	2.8278	1.0977	2.1656	3.3780	2.1774	3.9207
C6	2.5341	3.4894	2.8205	2.9399	1.5378		2.4697	1.4690	2.0922	3.9278	2.1714	3.3527	2.1547	1.1111	2.7864	1.0957	3.3953
C7	2.5341	3.4894	2.8205	1.5378	2.9399	2.4697		1.4690	2.0922	2.1714	3.9278	2.1547	3.3527	2.7864	1.1111	3.3953	1.0957
N8	2.8872	3.8760	3.3193	2.4562	2.4562	1.4690	1.4690		1.0152	3.4066	3.4066	2.7285	2.7285	2.1532	2.1532	2.0938	2.0938
H9	3.8766	4.8854	4.2006	3.3625	3.3625	2.0922	2.0922	1.0152		4.2186	4.2186	3.6020	3.6020	2.5662	2.5662	2.3605	2.3605
H10	2.1844	2.5399	2.4808	1.0979	3.4975	3.9278	2.1714	3.4066	4.2186		4.3376	1.7727	3.8380	4.1833	2.4561	4.9555	2.5335
H11	2.1844	2.5399	2.4808	3.4975	1.0979	2.1714	3.9278	3.4066	4.2186	4.3376		3.8380	1.7727	2.4561	4.1833	2.5335	4.9555
H12	2.1726	2.4934	3.0743	1.0977	2.8278	3.3527	2.1547	2.7285	3.6020	1.7727	3.8380		2.6715	4.0555	3.0634	4.1485	2.4574
H13	2.1726	2.4934	3.0743	2.8278	1.0977	2.1547	3.3527	2.7285	3.6020	3.8380	1.7727	2.6715		3.0634	4.0555	2.4574	4.1485
H14	2.8278	3.8289	2.6648	3.3780	2.1656	1.1111	2.7864	2.1532	2.5662	4.1833	2.4561	4.0555	3.0634		2.6438	1.7773	3.7701
H15	2.8278	3.8289	2.6648	2.1656	3.3780	2.7864	1.1111	2.1532	2.5662	2.4561	4.1833	3.0634	4.0555	2.6438		3.7701	1.7773
H16	3.4880	4.3285	3.8310	3.9207	2.1774	1.0957	3.3953	2.0938	2.3605	4.9555	2.5335	4.1485	2.4574	1.7773	3.7701		4.1816
H17	3.4880	4.3285	3.8310	2.1774	3.9207	3.3953	1.0957	2.0938	2.3605	2.5335	4.9555	2.4574	4.1485	3.7701	1.7773	4.1816

picture of Piperidine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.685	C1	C4	H10	110.483
C1	C4	H12	109.567	C1	C5	C6	110.685
C1	C5	H11	110.483	C1	C5	H13	109.567
H2	C1	H3	106.731	H2	C1	C4	110.394
H2	C1	C5	110.394	H3	C1	C4	109.142
H3	C1	C5	109.142	C4	C1	C5	110.932
C4	C7	N8	109.526	C4	C7	H15	108.614
C4	C7	H17	110.421	C5	C6	N8	109.526
C5	C6	H14	108.614	C5	C6	H16	110.421
C6	C5	H11	109.818	C6	C5	H13	108.531
C6	N8	C7	114.411	C6	N8	H9	113.491
C7	C4	H10	109.818	C7	C4	H12	108.531
C7	N8	H9	113.491	N8	C6	H14	112.398
N8	C6	H16	108.574	N8	C7	H15	112.398
N8	C7	H17	108.574	H10	C4	H12	107.686
H11	C5	H13	107.686	H14	C6	H16	107.289
H15	C7	H17	107.289

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.250
2	H	0.124
3	H	0.118
4	C	-0.224
5	C	-0.224
6	C	-0.105
7	C	-0.105
8	N	-0.566
9	H	0.274
10	H	0.116
11	H	0.116
12	H	0.134
13	H	0.134
14	H	0.099
15	H	0.099
16	H	0.130
17	H	0.130

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

	x	y	z	Total
	0.611	-0.592	0.000	0.851
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.216	0.314	0.000
y	0.314	-36.190	0.000
z	0.000	0.000	-37.866

Traceless
	x	y	z
x	-4.189	0.314	0.000
y	0.314	3.351	0.000
z	0.000	0.000	0.838

Polar
3z²-r²	1.675
x²-y²	-5.026
xy	0.314
xz	0.000
yz	0.000

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

	x	y	z
x	7.817	0.374	0.000
y	0.374	8.658	0.000
z	0.000	0.000	9.199

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (NH axial)

Jump to S1C1

Energy calculated at B3LYP/6-31G

	hartrees
Energy at 0K	-251.834116
Energy at 298.15K	-251.848398
Nuclear repulsion energy	256.817241

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 B3LYP/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3517	3384	1.56
2	A'	3095	2978	60.32
3	A'	3076	2959	79.67
4	A'	3069	2952	57.81
5	A'	3026	2911	68.36
6	A'	3019	2904	19.88
7	A'	3016	2901	16.76
8	A'	1544	1485	3.85
9	A'	1534	1476	8.44
10	A'	1527	1469	3.95
11	A'	1424	1370	2.43
12	A'	1400	1347	0.36
13	A'	1359	1307	0.04
14	A'	1300	1250	6.20
15	A'	1209	1163	1.68
16	A'	1065	1025	2.35
17	A'	1027	988	5.38
18	A'	913	878	5.84
19	A'	871	838	14.65
20	A'	820	789	3.80
21	A'	647	622	174.44
22	A'	564	543	8.41
23	A'	443	426	3.91
24	A'	382	367	11.15
25	A'	238	229	7.46
26	A"	3093	2975	42.42
27	A"	3067	2950	75.17
28	A"	3022	2908	2.48
29	A"	3016	2902	46.21
30	A"	1532	1474	0.89
31	A"	1524	1466	6.94
32	A"	1507	1450	5.67
33	A"	1408	1354	2.77
34	A"	1395	1342	1.34
35	A"	1387	1334	1.44
36	A"	1323	1273	0.80
37	A"	1234	1187	15.03
38	A"	1155	1111	1.63
39	A"	1121	1078	20.97
40	A"	1089	1048	2.71
41	A"	976	938	5.01
42	A"	878	844	0.07
43	A"	826	795	0.21
44	A"	463	445	1.05
45	A"	234	225	0.03

Unscaled Zero Point Vibrational Energy (zpe) 35167.0 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 33830.7 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 B3LYP/6-31G

A	B	C
0.14696	0.14543	0.08308

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

Geometric Data calculated at B3LYP/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.645	1.329	0.000
H2	0.585	2.425	0.000
H3	1.716	1.072	0.000
C4	-0.011	0.753	1.274
C5	-0.011	0.753	-1.274
C6	-0.011	-0.792	-1.234
C7	-0.011	-0.792	1.234
N8	-0.598	-1.345	0.000
H9	-1.614	-1.299	0.000
H10	0.514	1.108	2.171
H11	0.514	1.108	-2.171
H12	-1.049	1.112	1.347
H13	-1.049	1.112	-1.347
H14	1.026	-1.154	-1.300
H15	1.026	-1.154	1.300
H16	-0.550	-1.208	-2.092
H17	-0.550	-1.208	2.092

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0975	1.1013	1.5442	1.5442	2.5398	2.5398	2.9481	3.4658	2.1863	2.1863	2.1745	2.1745	2.8287	2.8287	3.4984	3.4984
H2	1.0975		1.7632	2.1849	2.1849	3.4966	3.4966	3.9505	4.3250	2.5401	2.5401	2.4913	2.4913	3.8333	3.8333	4.3428	4.3428
H3	1.1013	1.7632		2.1691	2.1691	2.8244	2.8244	3.3454	4.0881	2.4818	2.4818	3.0752	3.0752	2.6687	2.6687	3.8351	3.8351
C4	1.5442	2.1849	2.1691		2.5477	2.9451	1.5454	2.5230	2.8992	1.0987	3.5029	1.1007	2.8413	3.3670	2.1705	3.9322	2.1916
C5	1.5442	2.1849	2.1691	2.5477		1.5454	2.9451	2.5230	2.8992	3.5029	1.0987	2.8413	1.1007	2.1705	3.3670	2.1916	3.9322
C6	2.5398	3.4966	2.8244	2.9451	1.5454		2.4671	1.4736	2.0859	3.9345	2.1833	3.3703	2.1714	1.0999	2.7615	1.0957	3.3945
C7	2.5398	3.4966	2.8244	1.5454	2.9451	2.4671		1.4736	2.0859	2.1833	3.9345	2.1714	3.3703	2.7615	1.0999	3.3945	1.0957
N8	2.9481	3.9505	3.3454	2.5230	2.5230	1.4736	1.4736		1.0176	3.4594	3.4594	2.8370	2.8370	2.0889	2.0889	2.0969	2.0969
H9	3.4658	4.3250	4.0881	2.8992	2.8992	2.0859	2.0859	1.0176		3.8784	3.8784	2.8187	2.8187	2.9468	2.9468	2.3487	2.3487
H10	2.1863	2.5401	2.4818	1.0987	3.5029	3.9345	2.1833	3.4594	3.8784		4.3424	1.7671	3.8493	4.1752	2.4778	4.9670	2.5502
H11	2.1863	2.5401	2.4818	3.5029	1.0987	2.1833	3.9345	3.4594	3.8784	4.3424		3.8493	1.7671	2.4778	4.1752	2.5502	4.9670
H12	2.1745	2.4913	3.0752	1.1007	2.8413	3.3703	2.1714	2.8370	2.8187	1.7671	3.8493		2.6931	4.0550	3.0724	4.1773	2.4865
H13	2.1745	2.4913	3.0752	2.8413	1.1007	2.1714	3.3703	2.8370	2.8187	3.8493	1.7671	2.6931		3.0724	4.0550	2.4865	4.1773
H14	2.8287	3.8333	2.6687	3.3670	2.1705	1.0999	2.7615	2.0889	2.9468	4.1752	2.4778	4.0550	3.0724		2.6006	1.7647	3.7409
H15	2.8287	3.8333	2.6687	2.1705	3.3670	2.7615	1.0999	2.0889	2.9468	2.4778	4.1752	3.0724	4.0550	2.6006		3.7409	1.7647
H16	3.4984	4.3428	3.8351	3.9322	2.1916	1.0957	3.3945	2.0969	2.3487	4.9670	2.5502	4.1773	2.4865	1.7647	3.7409		4.1837
H17	3.4984	4.3428	3.8351	2.1916	3.9322	3.3945	1.0957	2.0969	2.3487	2.5502	4.9670	2.4865	4.1773	3.7409	1.7647	4.1837

picture of Piperidine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.583	C1	C4	H10	110.496
C1	C4	H12	109.455	C1	C5	C6	110.583
C1	C5	H11	110.496	C1	C5	H13	109.455
H2	C1	H3	106.624	H2	C1	C4	110.455
H2	C1	C5	110.455	H3	C1	C4	109.007
H3	C1	C5	109.007	C4	C1	C5	111.165
C4	C7	N8	113.357	C4	C7	H15	109.108
C4	C7	H17	111.012	C5	C6	N8	113.357
C5	C6	H14	109.108	C5	C6	H16	111.012
C6	C5	H11	110.179	C6	C5	H13	109.130
C6	N8	C7	113.672	C6	N8	H9	112.423
C7	C4	H10	110.179	C7	C4	H12	109.130
C7	N8	H9	112.423	N8	C6	H14	107.637
N8	C6	H16	108.501	N8	C7	H15	107.637
N8	C7	H17	108.501	H10	C4	H12	106.914
H11	C5	H13	106.914	H14	C6	H16	106.977
H15	C7	H17	106.977

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.240
2	H	0.124
3	H	0.122
4	C	-0.243
5	C	-0.243
6	C	-0.126
7	C	-0.126
8	N	-0.537
9	H	0.268
10	H	0.119
11	H	0.119
12	H	0.115
13	H	0.115
14	H	0.135
15	H	0.135
16	H	0.131
17	H	0.131

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

	x	y	z	Total
	-0.431	1.124	0.000	1.204
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.803	0.257	0.000
y	0.257	-43.624	0.000
z	0.000	0.000	-37.794

Traceless
	x	y	z
x	3.906	0.257	0.000
y	0.257	-6.326	0.000
z	0.000	0.000	2.420

Polar
3z²-r²	4.840
x²-y²	6.821
xy	0.257
xz	0.000
yz	0.000

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

	x	y	z
x	8.108	0.321	0.000
y	0.321	8.177	0.000
z	0.000	0.000	9.196

<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: B3LYP/6-31G

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: B3LYP/6-31G

States and conformations

Conformer 1 (NH equatorial)

Conformer 2 (NH axial)

All results from a given calculation for C₅H₁₁N (Piperidine)