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 MP2=FULL/6-311G*

	hartrees
Energy at 0K	-251.209144
Energy at 298.15K	-251.223620
Nuclear repulsion energy	259.802477

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 MP2=FULL/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3562	3373	0.09
2	A'	3142	2975	66.53
3	A'	3122	2957	8.29
4	A'	3121	2956	47.70
5	A'	3080	2917	15.25
6	A'	3064	2902	29.15
7	A'	2969	2812	139.00
8	A'	1550	1468	3.81
9	A'	1531	1450	8.59
10	A'	1523	1442	10.32
11	A'	1453	1376	1.15
12	A'	1404	1330	1.00
13	A'	1341	1270	0.62
14	A'	1316	1246	2.49
15	A'	1192	1129	6.08
16	A'	1089	1031	6.77
17	A'	1075	1018	10.87
18	A'	934	885	1.42
19	A'	893	846	21.25
20	A'	851	806	1.47
21	A'	805	762	79.02
22	A'	557	528	20.18
23	A'	432	409	8.10
24	A'	418	396	1.25
25	A'	258	244	1.95
26	A"	3137	2971	10.41
27	A"	3121	2956	67.39
28	A"	3080	2917	33.48
29	A"	2967	2810	27.83
30	A"	1537	1455	0.01
31	A"	1514	1434	0.10
32	A"	1508	1428	8.99
33	A"	1408	1334	0.01
34	A"	1385	1312	16.84
35	A"	1371	1299	12.79
36	A"	1321	1251	1.96
37	A"	1208	1144	9.14
38	A"	1193	1130	4.96
39	A"	1176	1114	6.25
40	A"	1093	1035	3.24
41	A"	997	944	0.94
42	A"	910	862	0.62
43	A"	832	788	0.20
44	A"	448	424	0.92
45	A"	259	245	0.48

Unscaled Zero Point Vibrational Energy (zpe) 35572.8 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 33691.0 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 MP2=FULL/6-311G*

A	B	C
0.15232	0.14890	0.08557

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.642	1.321	0.000
H2	0.584	2.415	0.000
H3	1.709	1.062	0.000
C4	-0.012	0.746	1.256
C5	-0.012	0.746	-1.256
C6	-0.012	-0.777	-1.203
C7	-0.012	-0.777	1.203
N8	-0.716	-1.217	0.000
H9	-0.782	-2.229	0.000
H10	0.509	1.090	2.156
H11	0.509	1.090	-2.156
H12	-1.050	1.089	1.324
H13	-1.050	1.089	-1.324
H14	1.034	-1.137	-1.232
H15	1.034	-1.137	1.232
H16	-0.526	-1.187	-2.077
H17	-0.526	-1.187	2.077

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0952	1.0979	1.5283	1.5283	2.5049	2.5049	2.8781	3.8250	2.1728	2.1728	2.1610	2.1610	2.7775	2.7775	3.4600	3.4600
H2	1.0952		1.7596	2.1716	2.1716	3.4620	3.4620	3.8568	4.8403	2.5320	2.5320	2.4859	2.4859	3.7865	3.7865	4.3036	4.3036
H3	1.0979	1.7596		2.1539	2.1539	2.7910	2.7910	3.3276	4.1276	2.4678	2.4678	3.0605	3.0605	2.6098	2.6098	3.7910	3.7910
C4	1.5283	2.1716	2.1539		2.5118	2.8920	1.5236	2.4342	3.3198	1.0956	3.4689	1.0954	2.8017	3.2910	2.1545	3.8873	2.1627
C5	1.5283	2.1716	2.1539	2.5118		1.5236	2.8920	2.4342	3.3198	3.4689	1.0956	2.8017	1.0954	2.1545	3.2910	2.1627	3.8873
C6	2.5049	3.4620	2.7910	2.8920	1.5236		2.4056	1.4614	2.0369	3.8778	2.1595	3.3075	2.1381	1.1067	2.6743	1.0944	3.3452
C7	2.5049	3.4620	2.7910	1.5236	2.8920	2.4056		1.4614	2.0369	2.1595	3.8778	2.1381	3.3075	2.6743	1.1067	3.3452	1.0944
N8	2.8781	3.8568	3.3276	2.4342	2.4342	1.4614	1.4614		1.0144	3.3866	3.3866	2.6792	2.6792	2.1413	2.1413	2.0858	2.0858
H9	3.8250	4.8403	4.1276	3.3198	3.3198	2.0369	2.0369	1.0144		4.1629	4.1629	3.5819	3.5819	2.4509	2.4509	2.3375	2.3375
H10	2.1728	2.5320	2.4678	1.0956	3.4689	3.8778	2.1595	3.3866	4.1629		4.3126	1.7680	3.8134	4.0883	2.4674	4.9171	2.5027
H11	2.1728	2.5320	2.4678	3.4689	1.0956	2.1595	3.8778	3.3866	4.1629	4.3126		3.8134	1.7680	2.4674	4.0883	2.5027	4.9171
H12	2.1610	2.4859	3.0605	1.0954	2.8017	3.3075	2.1381	2.6792	3.5819	1.7680	3.8134		2.6472	3.9786	3.0507	4.1253	2.4540
H13	2.1610	2.4859	3.0605	2.8017	1.0954	2.1381	3.3075	2.6792	3.5819	3.8134	1.7680	2.6472		3.0507	3.9786	2.4540	4.1253
H14	2.7775	3.7865	2.6098	3.2910	2.1545	1.1067	2.6743	2.1413	2.4509	4.0883	2.4674	3.9786	3.0507		2.4640	1.7752	3.6588
H15	2.7775	3.7865	2.6098	2.1545	3.2910	2.6743	1.1067	2.1413	2.4509	2.4674	4.0883	3.0507	3.9786	2.4640		3.6588	1.7752
H16	3.4600	4.3036	3.7910	3.8873	2.1627	1.0944	3.3452	2.0858	2.3375	4.9171	2.5027	4.1253	2.4540	1.7752	3.6588		4.1539
H17	3.4600	4.3036	3.7910	2.1627	3.8873	3.3452	1.0944	2.0858	2.3375	2.5027	4.9171	2.4540	4.1253	3.6588	1.7752	4.1539

picture of Piperidine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.321	C1	C4	H10	110.719
C1	C4	H12	109.806	C1	C5	C6	110.321
C1	C5	H11	110.719	C1	C5	H13	109.806
H2	C1	H3	106.706	H2	C1	C4	110.654
H2	C1	C5	110.654	H3	C1	C4	109.100
H3	C1	C5	109.100	C4	C1	C5	110.527
C4	C7	N8	109.250	C4	C7	H15	108.955
C4	C7	H17	110.321	C5	C6	N8	109.250
C5	C6	H14	108.955	C5	C6	H16	110.321
C6	C5	H11	109.992	C6	C5	H13	108.338
C6	N8	C7	110.781	C6	N8	H9	109.390
C7	C4	H10	109.992	C7	C4	H12	108.338
C7	N8	H9	109.390	N8	C6	H14	112.248
N8	C6	H16	108.540	N8	C7	H15	112.248
N8	C7	H17	108.540	H10	C4	H12	107.593
H11	C5	H13	107.593	H14	C6	H16	107.512
H15	C7	H17	107.512

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (NH axial)

Jump to S1C1

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-251.207818
Energy at 298.15K	-251.222236
Nuclear repulsion energy	259.220442

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 MP2=FULL/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3537	3350	0.84
2	A'	3134	2968	80.51
3	A'	3125	2960	32.08
4	A'	3115	2950	29.12
5	A'	3070	2907	40.41
6	A'	3064	2902	23.11
7	A'	3060	2898	28.28
8	A'	1543	1461	4.47
9	A'	1527	1446	16.82
10	A'	1523	1443	2.60
11	A'	1418	1343	2.03
12	A'	1406	1332	2.16
13	A'	1368	1296	0.03
14	A'	1311	1241	9.83
15	A'	1218	1153	4.29
16	A'	1074	1017	0.97
17	A'	1038	983	9.65
18	A'	948	898	13.29
19	A'	883	836	51.29
20	A'	840	796	0.16
21	A'	802	760	94.93
22	A'	562	532	2.23
23	A'	439	416	1.01
24	A'	404	383	6.30
25	A'	248	235	5.03
26	A"	3132	2966	19.56
27	A"	3116	2951	61.00
28	A"	3067	2905	20.23
29	A"	3059	2897	37.14
30	A"	1528	1447	4.97
31	A"	1520	1440	7.40
32	A"	1505	1426	7.79
33	A"	1406	1331	0.00
34	A"	1394	1320	1.15
35	A"	1370	1297	1.99
36	A"	1326	1256	0.34
37	A"	1243	1177	13.63
38	A"	1167	1106	15.66
39	A"	1143	1083	0.80
40	A"	1092	1034	4.36
41	A"	965	914	5.40
42	A"	901	853	0.36
43	A"	819	775	0.02
44	A"	450	427	0.92
45	A"	245	232	0.09

Unscaled Zero Point Vibrational Energy (zpe) 35551.5 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 33670.9 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 MP2=FULL/6-311G*

A	B	C
0.15116	0.14708	0.08509

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.648	1.317	0.000
H2	0.593	2.411	0.000
H3	1.715	1.056	0.000
C4	-0.008	0.744	1.256
C5	-0.008	0.744	-1.256
C6	-0.008	-0.786	-1.206
C7	-0.008	-0.786	1.206
N8	-0.618	-1.346	0.000
H9	-1.608	-1.117	0.000
H10	0.507	1.093	2.158
H11	0.507	1.093	-2.158
H12	-1.045	1.100	1.322
H13	-1.045	1.100	-1.322
H14	1.027	-1.150	-1.245
H15	1.027	-1.150	1.245
H16	-0.523	-1.205	-2.077
H17	-0.523	-1.205	2.077

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0951	1.0979	1.5287	1.5287	2.5121	2.5121	2.9486	3.3195	2.1746	2.1746	2.1591	2.1591	2.7891	2.7891	3.4708	3.4708
H2	1.0951		1.7593	2.1723	2.1723	3.4697	3.4697	3.9469	4.1586	2.5303	2.5303	2.4798	2.4798	3.7969	3.7969	4.3167	4.3167
H3	1.0979	1.7593		2.1545	2.1545	2.7955	2.7955	3.3476	3.9703	2.4737	2.4737	3.0600	3.0600	2.6243	2.6243	3.7987	3.7987
C4	1.5287	2.1723	2.1545		2.5115	2.8987	1.5305	2.5126	2.7568	1.0965	3.4705	1.0981	2.8014	3.3030	2.1575	3.8947	2.1762
C5	1.5287	2.1723	2.1545	2.5115		1.5305	2.8987	2.5126	2.7568	3.4705	1.0965	2.8014	1.0981	2.1575	3.3030	2.1762	3.8947
C6	2.5121	3.4697	2.7955	2.8987	1.5305		2.4130	1.4631	2.0313	3.8884	2.1688	3.3205	2.1552	1.0974	2.6859	1.0947	3.3499
C7	2.5121	3.4697	2.7955	1.5305	2.8987	2.4130		1.4631	2.0313	2.1688	3.8884	2.1552	3.3205	2.6859	1.0974	3.3499	1.0947
N8	2.9486	3.9469	3.3476	2.5126	2.5126	1.4631	1.4631		1.0163	3.4456	3.4456	2.8125	2.8125	2.0723	2.0723	2.0840	2.0840
H9	3.3195	4.1586	3.9703	2.7568	2.7568	2.0313	2.0313	1.0163		3.7442	3.7442	2.6422	2.6422	2.9147	2.9147	2.3452	2.3452
H10	2.1746	2.5303	2.4737	1.0965	3.4705	3.8884	2.1688	3.4456	3.7442		4.3169	1.7624	3.8108	4.1093	2.4769	4.9276	2.5196
H11	2.1746	2.5303	2.4737	3.4705	1.0965	2.1688	3.8884	3.4456	3.7442	4.3169		3.8108	1.7624	2.4769	4.1093	2.5196	4.9276
H12	2.1591	2.4798	3.0600	1.0981	2.8014	3.3205	2.1552	2.8125	2.6422	1.7624	3.8108		2.6445	3.9928	3.0588	4.1399	2.4806
H13	2.1591	2.4798	3.0600	2.8014	1.0981	2.1552	3.3205	2.8125	2.6422	3.8108	1.7624	2.6445		3.0588	3.9928	2.4806	4.1399
H14	2.7891	3.7969	2.6243	3.3030	2.1575	1.0974	2.6859	2.0723	2.9147	4.1093	2.4769	3.9928	3.0588		2.4905	1.7596	3.6663
H15	2.7891	3.7969	2.6243	2.1575	3.3030	2.6859	1.0974	2.0723	2.9147	2.4769	4.1093	3.0588	3.9928	2.4905		3.6663	1.7596
H16	3.4708	4.3167	3.7987	3.8947	2.1762	1.0947	3.3499	2.0840	2.3452	4.9276	2.5196	4.1399	2.4806	1.7596	3.6663		4.1541
H17	3.4708	4.3167	3.7987	2.1762	3.8947	3.3499	1.0947	2.0840	2.3452	2.5196	4.9276	2.4806	4.1399	3.6663	1.7596	4.1541

picture of Piperidine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.403	C1	C4	H10	110.789
C1	C4	H12	109.469	C1	C5	C6	110.403
C1	C5	H11	110.789	C1	C5	H13	109.469
H2	C1	H3	106.681	H2	C1	C4	110.679
H2	C1	C5	110.679	H3	C1	C4	109.121
H3	C1	C5	109.121	C4	C1	C5	110.462
C4	C7	N8	114.122	C4	C7	H15	109.265
C4	C7	H17	110.895	C5	C6	N8	114.122
C5	C6	H14	109.265	C5	C6	H16	110.895
C6	C5	H11	110.201	C6	C5	H13	109.042
C6	N8	C7	111.098	C6	N8	H9	108.685
C7	C4	H10	110.201	C7	C4	H12	109.042
C7	N8	H9	108.685	N8	C6	H14	107.196
N8	C6	H16	108.268	N8	C7	H15	107.196
N8	C7	H17	108.268	H10	C4	H12	106.854
H11	C5	H13	106.854	H14	C6	H16	106.779
H15	C7	H17	106.779

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₁N (Piperidine)

using model chemistry: MP2=FULL/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: MP2=FULL/6-311G*

States and conformations

Conformer 1 (NH equatorial)

Conformer 2 (NH axial)

All results from a given calculation for C₅H₁₁N (Piperidine)