CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	Chair	¹A_1g

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-235.534514
Energy at 298.15K	-235.548884
HF Energy	-235.534514
Nuclear repulsion energy	254.364629

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 PBEPBEultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3009	2959	0.00
2	A_1g	2953	2904	0.00
3	A_1g	1487	1463	0.00
4	A_1g	1154	1135	0.00
5	A_1g	801	788	0.00
6	A_1g	374	368	0.00
7	A_1u	1348	1325	0.00
8	A_1u	1102	1083	0.00
9	A_1u	1092	1074	0.00
10	A_2g	1312	1290	0.00
11	A_2g	1051	1033	0.00
12	A_2u	3017	2967	130.09
13	A_2u	2960	2911	72.69
14	A_2u	1471	1446	14.83
15	A_2u	1019	1002	1.68
16	A_2u	506	498	0.64
17	E_g	3009	2960	0.00
17	E_g	3009	2960	0.00
18	E_g	2957	2908	0.00
18	E_g	2957	2908	0.00
19	E_g	1460	1436	0.00
19	E_g	1460	1436	0.00
20	E_g	1351	1329	0.00
20	E_g	1351	1329	0.00
21	E_g	1268	1247	0.00
21	E_g	1268	1247	0.00
22	E_g	1026	1009	0.00
22	E_g	1026	1009	0.00
23	E_g	778	765	0.00
23	E_g	778	765	0.00
24	E_g	422	415	0.00
24	E_g	422	415	0.00
25	E_u	3006	2956	105.97
25	E_u	3006	2956	105.97
26	E_u	2952	2903	32.78
26	E_u	2952	2903	32.78
27	E_u	1466	1442	4.21
27	E_u	1466	1442	4.21
28	E_u	1355	1332	2.07
28	E_u	1355	1332	2.07
29	E_u	1261	1240	2.93
29	E_u	1261	1240	2.93
30	E_u	898	883	2.25
30	E_u	898	883	2.25
31	E_u	862	848	1.89
31	E_u	862	848	1.89
32	E_u	231	227	0.03
32	E_u	231	227	0.03

Unscaled Zero Point Vibrational Energy (zpe) 36627.8 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 36023.4 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 PBEPBEultrafine/6-31G*

A	B	C
0.14234	0.14234	0.08132

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.468	0.231
C2	-1.271	0.734	0.231
C3	1.271	0.734	0.231
C4	0.000	1.468	-0.231
C5	-1.271	-0.734	-0.231
C6	1.271	-0.734	-0.231
H7	0.000	-1.530	1.338
H8	-1.325	0.765	1.338
H9	1.325	0.765	1.338
H10	0.000	1.530	-1.338
H11	-1.325	-0.765	-1.338
H12	1.325	-0.765	-1.338
H13	0.000	-2.509	-0.142
H14	-2.173	1.254	-0.142
H15	2.173	1.254	-0.142
H16	0.000	2.509	0.142
H17	-2.173	-1.254	0.142
H18	2.173	-1.254	0.142

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5420	2.5420	2.9713	1.5385	1.5385	1.1088	2.8226	2.8226	3.3835	2.1704	2.1704	1.1057	3.5026	3.5026	3.9773	2.1848	2.1848
C2	2.5420		2.5420	1.5385	1.5385	2.9713	2.8226	1.1088	2.8226	2.1704	2.1704	3.3835	3.5026	1.1057	3.5026	2.1848	2.1848	3.9773
C3	2.5420	2.5420		1.5385	2.9713	1.5385	2.8226	2.8226	1.1088	2.1704	3.3835	2.1704	3.5026	3.5026	1.1057	2.1848	3.9773	2.1848
C4	2.9713	1.5385	1.5385		2.5420	2.5420	3.3835	2.1704	2.1704	1.1088	2.8226	2.8226	3.9773	2.1848	2.1848	1.1057	3.5026	3.5026
C5	1.5385	1.5385	2.9713	2.5420		2.5420	2.1704	2.1704	3.3835	2.8226	1.1088	2.8226	2.1848	2.1848	3.9773	3.5026	1.1057	3.5026
C6	1.5385	2.9713	1.5385	2.5420	2.5420		2.1704	3.3835	2.1704	2.8226	2.8226	1.1088	2.1848	3.9773	2.1848	3.5026	3.5026	1.1057
H7	1.1088	2.8226	2.8226	3.3835	2.1704	2.1704		2.6506	2.6506	4.0653	3.0824	3.0824	1.7738	3.8293	3.8293	4.2124	2.4954	2.4954
H8	2.8226	1.1088	2.8226	2.1704	2.1704	3.3835	2.6506		2.6506	3.0824	3.0824	4.0653	3.8293	1.7738	3.8293	2.4954	2.4954	4.2124
H9	2.8226	2.8226	1.1088	2.1704	3.3835	2.1704	2.6506	2.6506		3.0824	4.0653	3.0824	3.8293	3.8293	1.7738	2.4954	4.2124	2.4954
H10	3.3835	2.1704	2.1704	1.1088	2.8226	2.8226	4.0653	3.0824	3.0824		2.6506	2.6506	4.2124	2.4954	2.4954	1.7738	3.8293	3.8293
H11	2.1704	2.1704	3.3835	2.8226	1.1088	2.8226	3.0824	3.0824	4.0653	2.6506		2.6506	2.4954	2.4954	4.2124	3.8293	1.7738	3.8293
H12	2.1704	3.3835	2.1704	2.8226	2.8226	1.1088	3.0824	4.0653	3.0824	2.6506	2.6506		2.4954	4.2124	2.4954	3.8293	3.8293	1.7738
H13	1.1057	3.5026	3.5026	3.9773	2.1848	2.1848	1.7738	3.8293	3.8293	4.2124	2.4954	2.4954		4.3452	4.3452	5.0254	2.5247	2.5247
H14	3.5026	1.1057	3.5026	2.1848	2.1848	3.9773	3.8293	1.7738	3.8293	2.4954	2.4954	4.2124	4.3452		4.3452	2.5247	2.5247	5.0254
H15	3.5026	3.5026	1.1057	2.1848	3.9773	2.1848	3.8293	3.8293	1.7738	2.4954	4.2124	2.4954	4.3452	4.3452		2.5247	5.0254	2.5247
H16	3.9773	2.1848	2.1848	1.1057	3.5026	3.5026	4.2124	2.4954	2.4954	1.7738	3.8293	3.8293	5.0254	2.5247	2.5247		4.3452	4.3452
H17	2.1848	2.1848	3.9773	3.5026	1.1057	3.5026	2.4954	2.4954	4.2124	3.8293	1.7738	3.8293	2.5247	2.5247	5.0254	4.3452		4.3452
H18	2.1848	3.9773	2.1848	3.5026	3.5026	1.1057	2.4954	4.2124	2.4954	3.8293	3.8293	1.7738	2.5247	5.0254	2.5247	4.3452	4.3452

picture of Cyclohexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	111.404	C1	C5	H11	109.060
C1	C5	H17	110.362	C1	C6	C3	111.404
C1	C6	H12	109.060	C1	C6	H18	110.362
C2	C4	C3	111.404	C2	C4	H10	109.060
C2	C4	H16	110.362	C2	C5	H11	109.060
C2	C5	H17	110.362	C3	C4	H10	109.060
C3	C4	H16	110.362	C3	C6	H12	109.060
C3	C6	H18	110.362	C4	C2	C5	111.404
C4	C2	H8	109.060	C4	C2	H14	110.362
C4	C3	C6	111.404	C4	C3	H9	109.060
C4	C3	H15	110.362	C5	C1	C6	111.404
C5	C1	H7	109.060	C5	C1	H13	110.362
C5	C2	H8	109.060	C5	C2	H14	110.362
C6	C1	H7	109.060	C6	C1	H13	110.362
C6	C3	H9	109.060	C6	C3	H15	110.362
H7	C1	H13	106.450	H8	C2	H14	106.450
H9	C3	H15	106.450	H10	C4	H16	106.450
H11	C5	H17	106.450	H12	C6	H18	106.450

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.284
2	C	-0.284
3	C	-0.284
4	C	-0.284
5	C	-0.284
6	C	-0.284
7	H	0.141
8	H	0.141
9	H	0.141
10	H	0.141
11	H	0.141
12	H	0.141
13	H	0.143
14	H	0.143
15	H	0.143
16	H	0.143
17	H	0.143
18	H	0.143

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

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.857	0.000	0.000
y	0.000	-39.858	0.000
z	0.000	0.000	-39.364

Traceless
	x	y	z
x	-0.247	0.000	0.000
y	0.000	-0.247	0.000
z	0.000	0.000	0.494

Polar
3z²-r²	0.987
x²-y²	0.000
xy	0.000
xz	0.000
yz	0.000

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

	x	y	z
x	9.731	0.000	0.000
y	0.000	9.731	0.000
z	0.000	0.000	8.564

<r²> (average value of r²) Å²

<r²>	166.920
(<r²>)^1/2	12.920

All results from a given calculation for C₆H₁₂ (Cyclohexane)

using model chemistry: PBEPBEultrafine/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 C6H12 (Cyclohexane)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for C₆H₁₂ (Cyclohexane)