CCCBDB calculation results Page

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

Energy calculated at wB97X-D/CEP-31G

	hartrees
Energy at 0K	-49.784954
Energy at 298.15K	-49.795087
HF Energy	-49.784954
Nuclear repulsion energy	182.516148

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 wB97X-D/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A_1g	3206	3206	0.00	377.47	0.00	0.00
2	A_1g	1024	1024	0.00	87.17	0.00	0.00
3	A_2u	3156	3156	0.00	0.00	0.00	0.00
4	A_2u	1064	1064	0.00	0.00	0.00	0.00
5	E_g	1153	1153	0.00	5.23	0.75	0.86
5	E_g	1153	1153	0.00	5.23	0.75	0.86
6	E_g	943	943	0.00	25.54	0.75	0.86
6	E_g	943	943	0.00	25.54	0.75	0.86
7	E_u	1211	1211	0.00	0.00	0.00	0.00
7	E_u	1211	1211	0.00	0.00	0.00	0.00
8	E_u	631	631	0.00	0.00	0.00	0.00
8	E_u	631	631	0.00	0.00	0.00	0.00
9	T_1g	1192	1192	0.00	0.00	0.00	0.00
9	T_1g	1192	1192	0.00	0.00	0.00	0.00
9	T_1g	1192	1192	0.00	0.00	0.00	0.00
10	T_1u	3180	3180	154.06	0.00	0.00	0.00
10	T_1u	3180	3180	154.06	0.00	0.00	0.00
10	T_1u	3180	3180	154.06	0.00	0.00	0.00
11	T_1u	1283	1283	9.47	0.00	0.00	0.00
11	T_1u	1283	1283	9.47	0.00	0.00	0.00
11	T_1u	1283	1283	9.47	0.00	0.00	0.00
12	T_1u	882	882	17.78	0.00	0.00	0.00
12	T_1u	882	882	17.78	0.00	0.00	0.00
12	T_1u	882	882	17.78	0.00	0.00	0.00
13	T_2g	3168	3168	0.00	111.45	0.75	0.86
13	T_2g	3168	3168	0.00	111.45	0.75	0.86
13	T_2g	3168	3168	0.00	111.45	0.75	0.86
14	T_2g	1257	1257	0.00	4.55	0.75	0.86
14	T_2g	1257	1257	0.00	4.55	0.75	0.86
14	T_2g	1257	1257	0.00	4.55	0.75	0.86
15	T_2g	853	853	0.00	4.98	0.75	0.86
15	T_2g	853	853	0.00	4.98	0.75	0.86
15	T_2g	853	853	0.00	4.98	0.75	0.86
16	T_2g	703	703	0.00	5.63	0.75	0.86
16	T_2g	703	703	0.00	5.63	0.75	0.86
16	T_2g	703	703	0.00	5.63	0.75	0.86
17	T_2u	1122	1122	0.00	0.00	0.00	0.00
17	T_2u	1122	1122	0.00	0.00	0.00	0.00
17	T_2u	1122	1122	0.00	0.00	0.00	0.00
18	T_2u	867	867	0.00	0.00	0.00	0.00
18	T_2u	867	867	0.00	0.00	0.00	0.00
18	T_2u	867	867	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 29922.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 29922.3 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 wB97X-D/CEP-31G

A	B	C
0.10928	0.10928	0.10928

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

Geometric Data calculated at wB97X-D/CEP-31G

Point Group is O_h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.795	0.795	0.795
C2	-0.795	0.795	0.795
C3	0.795	0.795	-0.795
C4	-0.795	0.795	-0.795
C5	0.795	-0.795	0.795
C6	-0.795	-0.795	0.795
C7	0.795	-0.795	-0.795
C8	-0.795	-0.795	-0.795
H9	1.427	1.427	1.427
H10	-1.427	1.427	1.427
H11	1.427	1.427	-1.427
H12	-1.427	1.427	-1.427
H13	1.427	-1.427	1.427
H14	-1.427	-1.427	1.427
H15	1.427	-1.427	-1.427
H16	-1.427	-1.427	-1.427

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5907	1.5907	2.2496	1.5907	2.2496	2.2496	2.7551	1.0932	2.3944	2.3944	3.2049	2.3944	3.2049	3.2049	3.8484
C2	1.5907		2.2496	1.5907	2.2496	1.5907	2.7551	2.2496	2.3944	1.0932	3.2049	2.3944	3.2049	2.3944	3.8484	3.2049
C3	1.5907	2.2496		1.5907	2.2496	2.7551	1.5907	2.2496	2.3944	3.2049	1.0932	2.3944	3.2049	3.8484	2.3944	3.2049
C4	2.2496	1.5907	1.5907		2.7551	2.2496	2.2496	1.5907	3.2049	2.3944	2.3944	1.0932	3.8484	3.2049	3.2049	2.3944
C5	1.5907	2.2496	2.2496	2.7551		1.5907	1.5907	2.2496	2.3944	3.2049	3.2049	3.8484	1.0932	2.3944	2.3944	3.2049
C6	2.2496	1.5907	2.7551	2.2496	1.5907		2.2496	1.5907	3.2049	2.3944	3.8484	3.2049	2.3944	1.0932	3.2049	2.3944
C7	2.2496	2.7551	1.5907	2.2496	1.5907	2.2496		1.5907	3.2049	3.8484	2.3944	3.2049	2.3944	3.2049	1.0932	2.3944
C8	2.7551	2.2496	2.2496	1.5907	2.2496	1.5907	1.5907		3.8484	3.2049	3.2049	2.3944	3.2049	2.3944	2.3944	1.0932
H9	1.0932	2.3944	2.3944	3.2049	2.3944	3.2049	3.2049	3.8484		2.8530	2.8530	4.0348	2.8530	4.0348	4.0348	4.9416
H10	2.3944	1.0932	3.2049	2.3944	3.2049	2.3944	3.8484	3.2049	2.8530		4.0348	2.8530	4.0348	2.8530	4.9416	4.0348
H11	2.3944	3.2049	1.0932	2.3944	3.2049	3.8484	2.3944	3.2049	2.8530	4.0348		2.8530	4.0348	4.9416	2.8530	4.0348
H12	3.2049	2.3944	2.3944	1.0932	3.8484	3.2049	3.2049	2.3944	4.0348	2.8530	2.8530		4.9416	4.0348	4.0348	2.8530
H13	2.3944	3.2049	3.2049	3.8484	1.0932	2.3944	2.3944	3.2049	2.8530	4.0348	4.0348	4.9416		2.8530	2.8530	4.0348
H14	3.2049	2.3944	3.8484	3.2049	2.3944	1.0932	3.2049	2.3944	4.0348	2.8530	4.9416	4.0348	2.8530		4.0348	2.8530
H15	3.2049	3.8484	2.3944	3.2049	2.3944	3.2049	1.0932	2.3944	4.0348	4.9416	2.8530	4.0348	2.8530	4.0348		2.8530
H16	3.8484	3.2049	3.2049	2.3944	3.2049	2.3944	2.3944	1.0932	4.9416	4.0348	4.0348	2.8530	4.0348	2.8530	2.8530

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
Charges from optimized geometry at wB97X-D/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	-0.251
2	C	-0.251
3	C	-0.251
4	C	-0.251
5	C	-0.251
6	C	-0.251
7	C	-0.251
8	C	-0.251
9	H	0.251
10	H	0.251
11	H	0.251
12	H	0.251
13	H	0.251
14	H	0.251
15	H	0.251
16	H	0.251

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	-46.214	0.000	0.000
y	0.000	-46.214	0.000
z	0.000	0.000	-46.214

Traceless
	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

Polar
3z²-r²	0.000
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	9.670	0.000	0.000
y	0.000	9.670	0.000
z	0.000	0.000	9.670

<r²> (average value of r²) Å²

<r²>	138.429
(<r²>)^1/2	11.766

All results from a given calculation for C₈H₈ (cubane)

using model chemistry: wB97X-D/CEP-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 C8H8 (cubane)

using model chemistry: wB97X-D/CEP-31G

States and conformations

All results from a given calculation for C₈H₈ (cubane)