CCCBDB calculation results Page

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

Energy calculated at CID/6-31G*

	hartrees
Energy at 0K	-290.037101
Energy at 298.15K	-290.053861
HF Energy	-289.229717
Nuclear repulsion energy	331.521875

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3714	3430	0.06
2	A	3625	3348	0.24
3	A	3226	2980	43.39
4	A	3213	2968	75.61
5	A	3206	2962	38.22
6	A	3205	2961	54.55
7	A	3192	2948	62.19
8	A	3160	2919	68.30
9	A	3156	2915	15.54
10	A	3156	2915	11.98
11	A	3155	2914	13.57
12	A	3142	2902	17.15
13	A	3139	2899	14.96
14	A	1780	1644	35.33
15	A	1616	1493	1.62
16	A	1601	1479	11.77
17	A	1598	1476	4.08
18	A	1594	1473	0.88
19	A	1588	1467	0.11
20	A	1529	1413	5.54
21	A	1490	1376	4.75
22	A	1487	1373	0.79
23	A	1481	1368	2.26
24	A	1465	1353	0.69
25	A	1455	1344	2.55
26	A	1424	1315	1.30
27	A	1384	1278	1.39
28	A	1367	1263	2.89
29	A	1366	1262	1.18
30	A	1307	1207	5.68
31	A	1282	1184	2.34
32	A	1213	1120	11.27
33	A	1202	1110	8.38
34	A	1159	1070	0.69
35	A	1139	1052	0.48
36	A	1116	1031	7.74
37	A	1102	1018	0.49
38	A	1049	969	1.38
39	A	1002	925	64.82
40	A	975	901	73.96
41	A	946	874	15.12
42	A	933	862	42.89
43	A	904	835	3.14
44	A	842	778	0.21
45	A	835	772	2.82
46	A	583	539	1.17
47	A	486	449	1.44
48	A	474	437	2.05
49	A	427	395	0.14
50	A	363	335	15.94
51	A	351	324	1.31
52	A	284	262	42.59
53	A	239	221	5.06
54	A	168	155	0.39

Unscaled Zero Point Vibrational Energy (zpe) 43444.6 cm^-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 40129.8 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/6-31G*

A	B	C
0.14324	0.07418	0.05385

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

Geometric Data calculated at CID/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.871	0.014	0.289
C2	1.177	-1.247	-0.216
C3	-0.302	-1.262	0.159
C4	-1.026	-0.013	-0.329
C5	-0.321	1.247	0.177
C6	1.156	1.269	-0.204
N7	-2.436	-0.102	0.034
H8	2.914	0.025	-0.028
H9	1.877	0.010	1.381
H10	1.272	-1.298	-1.303
H11	1.671	-2.134	0.179
H12	-0.800	-2.141	-0.245
H13	-0.398	-1.318	1.247
H14	-0.986	-0.009	-1.420
H15	-0.417	1.284	1.266
H16	-0.828	2.132	-0.211
H17	1.635	2.162	0.197
H18	1.247	1.330	-1.291
H19	-2.935	0.705	-0.312
H20	-2.528	-0.081	1.041

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		1.5258	2.5233	2.9626	2.5175	1.5256	4.3157	1.0898	1.0921	2.1482	2.1609	3.4732	2.8010	3.3295	2.7932	3.4668	2.1622	2.1486	4.8926	4.4639
C2	1.5258		1.5259	2.5280	2.9358	2.5161	3.7981	2.1608	2.1494	1.0920	1.0896	2.1696	2.1513	2.7685	3.3381	3.9292	3.4643	2.7933	4.5529	4.0825
C3	2.5233	1.5259		1.5237	2.5083	2.9431	2.4316	3.4684	2.8029	2.1485	2.1574	1.0881	1.0938	2.1292	2.7779	3.4539	3.9336	3.3493	3.3200	2.6695
C4	2.9626	2.5280	1.5237		1.5294	2.5343	1.4579	3.9517	3.3691	2.8076	3.4689	2.1412	2.1406	1.0925	2.1437	2.1572	3.4769	2.8100	2.0393	2.0335
C5	2.5175	2.9358	2.5083	1.5294		1.5264	2.5116	3.4644	2.7947	3.3474	3.9244	3.4468	2.7803	2.1376	1.0935	1.0913	2.1602	2.1497	2.7137	2.7160
C6	1.5256	2.5161	2.9431	2.5343	1.5264		3.8519	2.1604	2.1486	2.7946	3.4632	3.9310	3.3493	2.7751	2.1534	2.1640	1.0896	1.0921	4.1315	4.1166
N7	4.3157	3.7981	2.4316	1.4579	2.5116	3.8519		5.3511	4.5191	4.1189	4.5843	2.6287	2.6649	2.0557	2.7406	2.7628	4.6605	4.1671	1.0102	1.0109
H8	1.0898	2.1608	3.4684	3.9517	3.4644	2.1604	5.3511		1.7494	2.4637	2.4998	4.3042	3.7947	4.1411	3.7887	4.2983	2.5005	2.4654	5.8951	5.5467
H9	1.0921	2.1494	2.8029	3.3691	2.7947	2.1486	4.5191	1.7494		3.0461	2.4668	3.7991	2.6379	4.0055	2.6264	3.7885	2.4680	3.0460	5.1482	4.4189
H10	2.1482	1.0920	2.1485	2.8076	3.3474	2.7946	4.1189	2.4637	3.0461		1.7475	2.4741	3.0485	2.6032	4.0147	4.1675	3.7883	2.6285	4.7636	4.6275
H11	2.1609	1.0896	2.1574	3.4689	3.9244	3.4632	4.5843	2.4998	2.4668	1.7475		2.5069	2.4676	3.7600	4.1503	4.9597	4.2964	3.7873	5.4331	4.7529
H12	3.4732	2.1696	1.0881	2.1412	3.4468	3.9310	2.6287	4.3042	3.7991	2.4741	2.5069		1.7505	2.4418	3.7624	4.2727	4.9633	4.1627	3.5581	2.9803
H13	2.8010	2.1513	1.0938	2.1406	2.7803	3.3493	2.6649	3.7947	2.6379	3.0485	2.4676	1.7505		3.0296	2.6023	3.7703	4.1654	4.0203	3.6002	2.4717
H14	3.3295	2.7685	2.1292	1.0925	2.1376	2.7751	2.0557	4.1411	4.0055	2.6032	3.7600	2.4418	3.0296		3.0348	2.4636	3.7678	2.6065	2.3526	2.9052
H15	2.7932	3.3381	2.7779	2.1437	1.0935	2.1534	2.7406	3.7887	2.6264	4.0147	4.1503	3.7624	2.6023	3.0348		1.7518	2.4750	3.0507	3.0276	2.5237
H16	3.4668	3.9292	3.4539	2.1572	1.0913	2.1640	2.7628	4.2983	3.7885	4.1675	4.9597	4.2727	3.7703	2.4636	1.7518		2.4969	2.4726	2.5467	3.0582
H17	2.1622	3.4643	3.9336	3.4769	2.1602	1.0896	4.6605	2.5005	2.4680	3.7883	4.2964	4.9633	4.1654	3.7678	2.4750	2.4969		1.7480	4.8237	4.8035
H18	2.1486	2.7933	3.3493	2.8100	2.1497	1.0921	4.1671	2.4654	3.0460	2.6285	3.7873	4.1627	4.0203	2.6065	3.0507	2.4726	1.7480		4.3398	4.6557
H19	4.8926	4.5529	3.3200	2.0393	2.7137	4.1315	1.0102	5.8951	5.1482	4.7636	5.4331	3.5581	3.6002	2.3526	3.0276	2.5467	4.8237	4.3398		1.6169
H20	4.4639	4.0825	2.6695	2.0335	2.7160	4.1166	1.0109	5.5467	4.4189	4.6275	4.7529	2.9803	2.4717	2.9052	2.5237	3.0582	4.8035	4.6557	1.6169

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.550	C1	C2	H10	109.166
C1	C2	H11	110.313	C1	C6	C5	111.151
C1	C6	H17	110.427	C1	C6	H18	109.207
C2	C1	C6	111.089	C2	C1	H8	110.288
C2	C1	H9	109.258	C2	C3	C4	111.980
C2	C3	H12	111.085	C2	C3	H13	109.301
C3	C2	H10	109.183	C3	C2	H11	110.028
C3	C4	C5	110.480	C3	C4	N7	109.262
C3	C4	H14	107.813	C4	C3	H12	108.994
C4	C3	H13	108.615	C4	C5	C6	112.058
C4	C5	H15	108.482	C4	C5	H16	109.667
C4	N7	H19	110.110	C4	N7	H20	109.572
C5	C4	N7	114.411	C5	C4	H14	108.067
C5	C6	H17	110.207	C5	C6	H18	109.236
C6	C1	H8	110.279	C6	C1	H9	109.208
C6	C5	H15	109.446	C6	C5	H16	110.415
N7	C4	H14	106.532	H8	C1	H9	106.605
H10	C2	H11	106.458	H12	C3	H13	106.696
H15	C5	H16	106.604	H17	C6	H18	106.491
H19	N7	H20	106.265

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: CID/6-31G*

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/6-31G*

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)