CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	OH	¹A_1G

Energy calculated at CCD/3-21G*

	hartrees
Energy at 0K	-306.452859
Energy at 298.15K	-306.462786
HF Energy	-305.691051
Nuclear repulsion energy	359.779296

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 CCD/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3179	3040	0.00
2	A_1g	988	945	0.00
3	A_2u	3135	2998	0.00
4	A_2u	1056	1010	0.00
5	E_g	1133	1083	0.00
5	E_g	1133	1083	0.00
6	E_g	918	878	0.00
6	E_g	918	878	0.00
7	E_u	1151	1101	0.00
7	E_u	1151	1101	0.00
8	E_u	605	579	0.00
8	E_u	605	579	0.00
9	T_1g	1188	1136	0.00
9	T_1g	1188	1136	0.00
9	T_1g	1188	1136	0.00
10	T_1u	3155	3018	75.72
10	T_1u	3155	3018	75.72
10	T_1u	3155	3018	75.72
11	T_1u	1268	1213	6.67
11	T_1u	1268	1213	6.67
11	T_1u	1268	1213	6.67
12	T_1u	848	811	10.09
12	T_1u	848	811	10.09
12	T_1u	848	811	10.09
13	T_2g	3144	3007	0.00
13	T_2g	3144	3007	0.00
13	T_2g	3144	3007	0.00
14	T_2g	1213	1161	0.00
14	T_2g	1213	1161	0.00
14	T_2g	1213	1161	0.00
15	T_2g	828	792	0.00
15	T_2g	828	792	0.00
15	T_2g	828	792	0.00
16	T_2g	672	642	0.00
16	T_2g	672	642	0.00
16	T_2g	672	642	0.00
17	T_2u	1084	1037	0.00
17	T_2u	1084	1037	0.00
17	T_2u	1084	1037	0.00
18	T_2u	838	801	0.00
18	T_2u	838	801	0.00
18	T_2u	838	801	0.00

Unscaled Zero Point Vibrational Energy (zpe) 29341.4 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 28065.0 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 CCD/3-21G*

A	B	C
0.10745	0.10745	0.10745

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

Geometric Data calculated at CCD/3-21G*

Point Group is O_h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.803	0.803	0.803
C2	-0.803	0.803	0.803
C3	0.803	0.803	-0.803
C4	-0.803	0.803	-0.803
C5	0.803	-0.803	0.803
C6	-0.803	-0.803	0.803
C7	0.803	-0.803	-0.803
C8	-0.803	-0.803	-0.803
H9	1.432	1.432	1.432
H10	-1.432	1.432	1.432
H11	1.432	1.432	-1.432
H12	-1.432	1.432	-1.432
H13	1.432	-1.432	1.432
H14	-1.432	-1.432	1.432
H15	1.432	-1.432	-1.432
H16	-1.432	-1.432	-1.432

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.6060	1.6060	2.2712	1.6060	2.2712	2.2712	2.7817	1.0899	2.4059	2.4059	3.2232	2.4059	3.2232	3.2232	3.8716
C2	1.6060		2.2712	1.6060	2.2712	1.6060	2.7817	2.2712	2.4059	1.0899	3.2232	2.4059	3.2232	2.4059	3.8716	3.2232
C3	1.6060	2.2712		1.6060	2.2712	2.7817	1.6060	2.2712	2.4059	3.2232	1.0899	2.4059	3.2232	3.8716	2.4059	3.2232
C4	2.2712	1.6060	1.6060		2.7817	2.2712	2.2712	1.6060	3.2232	2.4059	2.4059	1.0899	3.8716	3.2232	3.2232	2.4059
C5	1.6060	2.2712	2.2712	2.7817		1.6060	1.6060	2.2712	2.4059	3.2232	3.2232	3.8716	1.0899	2.4059	2.4059	3.2232
C6	2.2712	1.6060	2.7817	2.2712	1.6060		2.2712	1.6060	3.2232	2.4059	3.8716	3.2232	2.4059	1.0899	3.2232	2.4059
C7	2.2712	2.7817	1.6060	2.2712	1.6060	2.2712		1.6060	3.2232	3.8716	2.4059	3.2232	2.4059	3.2232	1.0899	2.4059
C8	2.7817	2.2712	2.2712	1.6060	2.2712	1.6060	1.6060		3.8716	3.2232	3.2232	2.4059	3.2232	2.4059	2.4059	1.0899
H9	1.0899	2.4059	2.4059	3.2232	2.4059	3.2232	3.2232	3.8716		2.8646	2.8646	4.0511	2.8646	4.0511	4.0511	4.9615
H10	2.4059	1.0899	3.2232	2.4059	3.2232	2.4059	3.8716	3.2232	2.8646		4.0511	2.8646	4.0511	2.8646	4.9615	4.0511
H11	2.4059	3.2232	1.0899	2.4059	3.2232	3.8716	2.4059	3.2232	2.8646	4.0511		2.8646	4.0511	4.9615	2.8646	4.0511
H12	3.2232	2.4059	2.4059	1.0899	3.8716	3.2232	3.2232	2.4059	4.0511	2.8646	2.8646		4.9615	4.0511	4.0511	2.8646
H13	2.4059	3.2232	3.2232	3.8716	1.0899	2.4059	2.4059	3.2232	2.8646	4.0511	4.0511	4.9615		2.8646	2.8646	4.0511
H14	3.2232	2.4059	3.8716	3.2232	2.4059	1.0899	3.2232	2.4059	4.0511	2.8646	4.9615	4.0511	2.8646		4.0511	2.8646
H15	3.2232	3.8716	2.4059	3.2232	2.4059	3.2232	1.0899	2.4059	4.0511	4.9615	2.8646	4.0511	2.8646	4.0511		2.8646
H16	3.8716	3.2232	3.2232	2.4059	3.2232	2.4059	2.4059	1.0899	4.9615	4.0511	4.0511	2.8646	4.0511	2.8646	2.8646

picture of cubane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	90.000	C1	C2	C6	90.000
C1	C2	H10	125.264	C1	C3	C4	90.000
C1	C3	C7	90.000	C1	C3	H11	125.264
C1	C5	C6	90.000	C1	C5	C7	90.000
C1	C5	H13	125.264	C2	C1	C3	90.000
C2	C1	C5	90.000	C2	C1	H9	125.264
C2	C4	C3	90.000	C2	C4	C8	90.000
C2	C4	H12	125.264	C2	C6	C5	90.000
C2	C6	C8	90.000	C2	C6	H14	125.264
C3	C1	C5	90.000	C3	C1	H9	125.264
C3	C4	C8	90.000	C3	C4	H12	125.264
C3	C7	C5	90.000	C3	C7	C8	90.000
C3	C7	H15	125.264	C4	C2	C6	90.000
C4	C2	H10	125.264	C4	C3	C7	90.000
C4	C3	H11	125.264	C4	C8	C6	90.000
C4	C8	C7	90.000	C4	C8	H16	125.264
C5	C1	H9	125.264	C5	C6	C8	90.000
C5	C6	H14	125.264	C5	C7	C8	90.000
C5	C7	H15	125.264	C6	C2	H10	125.264
C6	C5	C7	90.000	C6	C5	H13	125.264
C6	C8	C7	90.000	C6	C8	H16	125.264
C7	C3	H11	125.264	C7	C5	H13	125.264
C7	C8	H16	125.264	C8	C4	H12	125.264
C8	C6	H14	125.264	C8	C7	H15	125.264

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₈H₈ (cubane)

using model chemistry: CCD/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 C8H8 (cubane)

using model chemistry: CCD/3-21G*

States and conformations

All results from a given calculation for C₈H₈ (cubane)