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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	Chair	¹A_1g
1	2	no	twist boat	¹A

	hartrees
Energy at 0K	-235.870638
Energy at 298.15K	-235.885213
HF Energy	-235.870638
Nuclear repulsion energy	255.981450

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3092	2958	0.00
2	A_1g	3029	2898	0.00
3	A_1g	1512	1446	0.00
4	A_1g	1184	1133	0.00
5	A_1g	816	780	0.00
6	A_1g	384	367	0.00
7	A_1u	1382	1322	0.00
8	A_1u	1149	1099	0.00
9	A_1u	1120	1071	0.00
10	A_2g	1352	1294	0.00
11	A_2g	1080	1033	0.00
12	A_2u	3097	2962	130.96
13	A_2u	3036	2904	96.97
14	A_2u	1496	1431	18.58
15	A_2u	1047	1001	2.61
16	A_2u	525	502	0.67
17	E_g	3090	2956	0.00
17	E_g	3090	2956	0.00
18	E_g	3033	2901	0.00
18	E_g	3033	2901	0.00
19	E_g	1484	1419	0.00
19	E_g	1484	1419	0.00
20	E_g	1389	1329	0.00
20	E_g	1389	1329	0.00
21	E_g	1306	1249	0.00
21	E_g	1306	1249	0.00
22	E_g	1054	1008	0.00
22	E_g	1054	1008	0.00
23	E_g	795	761	0.00
23	E_g	795	761	0.00
24	E_g	432	413	0.00
24	E_g	432	413	0.00
25	E_u	3088	2954	114.33
25	E_u	3088	2954	114.33
26	E_u	3028	2896	32.48
26	E_u	3028	2896	32.47
27	E_u	1491	1426	6.89
27	E_u	1491	1426	6.90
28	E_u	1392	1331	0.00
28	E_u	1392	1331	0.01
29	E_u	1290	1234	1.57
29	E_u	1290	1234	1.57
30	E_u	920	880	2.00
30	E_u	920	880	2.00
31	E_u	881	842	2.87
31	E_u	881	842	2.87
32	E_u	231	221	0.00
32	E_u	231	221	0.00

All results from a given calculation for C₆H₁₂ (Cyclohexane)

using model chemistry: wB97X-D/6-311G**

States and conformations

Conformer 1 (Chair)

	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. 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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
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All results from a given calculation for C6H12 (Cyclohexane)

using model chemistry: wB97X-D/6-311G**

States and conformations

Conformer 1 (Chair)

All results from a given calculation for C₆H₁₂ (Cyclohexane)