CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A

Energy calculated at CID/3-21G

	hartrees
Energy at 0K	-288.219420
Energy at 298.15K	-288.236085
HF Energy	-287.630709
Nuclear repulsion energy	328.560708

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 CID/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3616	3368	0.72
2	A	3521	3280	1.69
3	A	3196	2978	39.61
4	A	3182	2964	65.22
5	A	3172	2955	23.17
6	A	3170	2953	40.63
7	A	3162	2946	47.51
8	A	3139	2924	26.88
9	A	3129	2915	8.35
10	A	3128	2914	17.50
11	A	3127	2913	11.88
12	A	3118	2905	19.63
13	A	3113	2900	17.43
14	A	1794	1671	25.12
15	A	1624	1513	2.32
16	A	1617	1507	16.90
17	A	1608	1498	4.04
18	A	1607	1497	1.64
19	A	1603	1494	1.33
20	A	1495	1393	3.49
21	A	1467	1367	0.66
22	A	1463	1363	0.82
23	A	1460	1360	1.28
24	A	1455	1356	0.86
25	A	1451	1352	1.68
26	A	1429	1332	0.46
27	A	1389	1294	1.34
28	A	1372	1278	1.88
29	A	1355	1262	0.89
30	A	1298	1210	1.49
31	A	1272	1185	2.08
32	A	1181	1100	2.67
33	A	1175	1095	2.69
34	A	1153	1074	5.80
35	A	1116	1040	0.08
36	A	1091	1016	5.95
37	A	1077	1003	1.65
38	A	1029	959	4.29
39	A	987	920	1.79
40	A	936	872	14.09
41	A	921	858	15.28
42	A	868	808	8.52
43	A	844	786	62.31
44	A	830	773	105.11
45	A	800	746	52.45
46	A	575	535	1.62
47	A	475	442	1.40
48	A	470	438	2.00
49	A	427	397	0.17
50	A	350	326	15.39
51	A	342	319	2.95
52	A	277	258	46.01
53	A	234	218	6.60
54	A	165	153	0.29

Unscaled Zero Point Vibrational Energy (zpe) 42926.9 cm^-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 39990.7 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 CID/3-21G

A	B	C
0.14085	0.07264	0.05289

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

Geometric Data calculated at CID/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.889	0.008	0.300
C2	1.184	-1.262	-0.228
C3	-0.309	-1.269	0.168
C4	-1.029	-0.007	-0.339
C5	-0.317	1.261	0.188
C6	1.175	1.278	-0.213
N7	-2.461	-0.093	0.038
H8	2.936	0.014	-0.010
H9	1.866	0.001	1.393
H10	1.265	-1.288	-1.318
H11	1.678	-2.156	0.159
H12	-0.820	-2.144	-0.232
H13	-0.392	-1.301	1.259
H14	-0.984	-0.002	-1.431
H15	-0.400	1.271	1.279
H16	-0.825	2.151	-0.194
H17	1.661	2.172	0.182
H18	1.252	1.314	-1.304
H19	-3.003	0.672	-0.355
H20	-2.571	-0.102	1.050

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	N7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20
C1		1.5455	2.5452	2.9873	2.5401	1.5452	4.3598	1.0920	1.0936	2.1648	2.1785	3.5006	2.7995	3.3543	2.7921	3.4936	2.1794	2.1647	4.9802	4.5242
C2	1.5455		1.5446	2.5471	2.9655	2.5404	3.8381	2.1783	2.1659	1.0937	1.0919	2.1898	2.1677	2.7815	3.3467	3.9609	3.4914	2.7932	4.6140	4.1330
C3	2.5452	1.5446		1.5391	2.5299	2.9720	2.4565	3.4938	2.8009	2.1647	2.1755	1.0899	1.0951	2.1487	2.7739	3.4775	3.9648	3.3580	3.3613	2.6940
C4	2.9873	2.5471	1.5391		1.5460	2.5539	1.4840	3.9789	3.3736	2.8039	3.4920	2.1505	2.1529	1.0928	2.1556	2.1720	3.5006	2.8070	2.0873	2.0773
C5	2.5401	2.9655	2.5299	1.5460		1.5451	2.5403	3.4901	2.7939	3.3565	3.9567	3.4676	2.7778	2.1584	1.0949	1.0935	2.1782	2.1657	2.8024	2.7713
C6	1.5452	2.5404	2.9720	2.5539	1.5451		3.8944	2.1777	2.1652	2.7948	3.4905	3.9613	3.3577	2.7894	2.1698	2.1822	1.0918	1.0938	4.2237	4.1870
N7	4.3598	3.8381	2.4565	1.4840	2.5403	3.8944		5.3991	4.5357	4.1418	4.6264	2.6411	2.6893	2.0856	2.7659	2.7870	4.7062	4.1921	1.0162	1.0171
H8	1.0920	2.1783	3.4938	3.9789	3.4901	2.1777	5.3991		1.7650	2.4896	2.5140	4.3378	3.7971	4.1698	3.7914	4.3301	2.5141	2.4905	5.9854	5.6096
H9	1.0936	2.1659	2.8009	3.3736	2.7939	2.1652	4.5357	1.7650		3.0621	2.4926	3.8029	2.6102	4.0122	2.5998	3.7922	2.4938	3.0618	5.2164	4.4516
H10	2.1648	1.0937	2.1647	2.8039	3.3565	2.7948	4.1418	2.4896	3.0621		1.7632	2.5022	3.0645	2.5929	4.0083	4.1779	3.7916	2.6021	4.7938	4.6613
H11	2.1785	1.0919	2.1755	3.4920	3.9567	3.4905	4.6264	2.5140	2.4926	1.7632		2.5283	2.4950	3.7754	4.1611	4.9938	4.3279	3.7903	5.4925	4.8024
H12	3.5006	2.1898	1.0899	2.1505	3.4676	3.9613	2.6411	4.3378	3.8029	2.5022	2.5283		1.7663	2.4602	3.7584	4.2954	4.9958	4.1720	3.5651	2.9799
H13	2.7995	2.1677	1.0951	2.1529	2.7778	3.3577	2.6893	3.7971	2.6102	3.0645	2.4950	1.7663		3.0454	2.5719	3.7701	4.1757	4.0141	3.6487	2.4958
H14	3.3543	2.7815	2.1487	1.0928	2.1584	2.7894	2.0856	4.1698	4.0122	2.5929	3.7754	2.4602	3.0454		3.0506	2.4880	3.7848	2.5980	2.3847	2.9463
H15	2.7921	3.3467	2.7739	2.1556	1.0949	2.1698	2.7659	3.7914	2.5998	4.0083	4.1611	3.7584	2.5719	3.0506		1.7679	2.5029	3.0666	3.1312	2.5791
H16	3.4936	3.9609	3.4775	2.1720	1.0935	2.1822	2.7870	4.3301	3.7922	4.1779	4.9938	4.2954	3.7701	2.4880	1.7679		2.5146	2.4992	2.6375	3.1098
H17	2.1794	3.4914	3.9648	3.5006	2.1782	1.0918	4.7062	2.5141	2.4938	3.7916	4.3279	4.9958	4.1757	3.7848	2.5029	2.5146		1.7636	4.9287	4.8822
H18	2.1647	2.7932	3.3580	2.8070	2.1657	1.0938	4.1921	2.4905	3.0618	2.6021	3.7903	4.1720	4.0141	2.5980	3.0666	2.4992	1.7636		4.4065	4.7076
H19	4.9802	4.6140	3.3613	2.0873	2.8024	4.2237	1.0162	5.9854	5.2164	4.7938	5.4925	3.5651	3.6487	2.3847	3.1312	2.6375	4.9287	4.4065		1.6607
H20	4.5242	4.1330	2.6940	2.0773	2.7713	4.1870	1.0171	5.6096	4.4516	4.6613	4.8024	2.9799	2.4958	2.9463	2.5791	3.1098	4.8822	4.7076	1.6607

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	110.903	C1	C2	H10	109.022
C1	C2	H11	110.193	C1	C6	C5	110.560
C1	C6	H17	110.291	C1	C6	H18	109.027
C2	C1	C6	110.558	C2	C1	H8	110.171
C2	C1	H9	109.106	C2	C3	C4	111.371
C2	C3	H12	111.272	C2	C3	H13	109.223
C3	C2	H10	109.069	C3	C2	H11	110.018
C3	C4	C5	110.171	C3	C4	N7	108.680
C3	C4	H14	108.256	C4	C3	H12	108.555
C4	C3	H13	108.447	C4	C5	C6	111.418
C4	C5	H15	108.205	C4	C5	H16	109.555
C4	N7	H19	111.837	C4	N7	H20	110.932
C5	C4	N7	113.922	C5	C4	H14	108.537
C5	C6	H17	110.200	C5	C6	H18	109.107
C6	C1	H8	110.148	C6	C1	H9	109.077
C6	C5	H15	109.368	C6	C5	H16	110.417
N7	C4	H14	107.093	H8	C1	H9	107.719
H10	C2	H11	107.560	H12	C3	H13	107.868
H15	C5	H16	107.780	H17	C6	H18	107.589
H19	N7	H20	109.521

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: CID/3-21G

States and conformations

	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 C6H13N (cyclohexanamine)

using model chemistry: CID/3-21G

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)