CCCBDB calculation results Page

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

Energy calculated at B3LYP/aug-cc-pVQZ

	hartrees
Energy at 0K	-309.581346
Energy at 298.15K	-309.591364
HF Energy	-309.581346
Nuclear repulsion energy	367.644490

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 B3LYP/aug-cc-pVQZ

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	3125	3028	0.00	756.05	0.00	0.00
2	A_1g	1017	986	0.00	72.15	0.00	0.00
3	A_2u	3090	2994	0.00	0.00	0.00	0.00
4	A_2u	1055	1022	0.00	0.00	0.00	0.00
5	E_g	1113	1078	0.00	0.01	0.75	0.86
5	E_g	1113	1078	0.00	0.01	0.75	0.86
6	E_g	912	884	0.00	22.45	0.75	0.86
6	E_g	912	884	0.00	22.45	0.75	0.86
7	E_u	1185	1148	0.00	0.00	0.00	0.00
7	E_u	1185	1148	0.00	0.00	0.00	0.00
8	E_u	622	603	0.00	0.00	0.00	0.00
8	E_u	622	603	0.00	0.00	0.00	0.00
9	T_1g	1167	1131	0.00	0.00	0.75	0.86
9	T_1g	1167	1131	0.00	0.00	0.75	0.86
9	T_1g	1167	1131	0.00	0.00	0.75	0.86
10	T_1u	3106	3010	133.97	0.00	0.00	0.00
10	T_1u	3106	3010	133.97	0.00	0.00	0.00
10	T_1u	3106	3010	133.97	0.00	0.00	0.00
11	T_1u	1269	1229	4.38	0.00	0.00	0.00
11	T_1u	1269	1229	4.38	0.00	0.00	0.00
11	T_1u	1269	1229	4.38	0.00	0.00	0.00
12	T_1u	865	838	9.47	0.00	0.00	0.00
12	T_1u	865	838	9.47	0.00	0.00	0.00
12	T_1u	865	838	9.47	0.00	0.00	0.00
13	T_2g	3099	3003	0.00	264.38	0.75	0.86
13	T_2g	3099	3003	0.00	264.38	0.75	0.86
13	T_2g	3099	3003	0.00	264.38	0.75	0.86
14	T_2g	1220	1182	0.00	6.12	0.75	0.86
14	T_2g	1220	1182	0.00	6.12	0.75	0.86
14	T_2g	1220	1182	0.00	6.12	0.75	0.86
15	T_2g	839	813	0.00	1.61	0.75	0.86
15	T_2g	839	813	0.00	1.61	0.75	0.86
15	T_2g	839	813	0.00	1.61	0.75	0.86
16	T_2g	681	660	0.00	0.43	0.75	0.86
16	T_2g	681	660	0.00	0.43	0.75	0.86
16	T_2g	681	660	0.00	0.43	0.75	0.86
17	T_2u	1066	1033	0.00	0.00	0.00	0.00
17	T_2u	1066	1033	0.00	0.00	0.00	0.00
17	T_2u	1066	1033	0.00	0.00	0.00	0.00
18	T_2u	836	810	0.00	0.00	0.00	0.00
18	T_2u	836	810	0.00	0.00	0.00	0.00
18	T_2u	836	810	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 29195.6 cm^-1
Scaled (by 0.9689) Zero Point Vibrational Energy (zpe) 28287.6 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 B3LYP/aug-cc-pVQZ

A	B	C
0.11236	0.11236	0.11236

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

Geometric Data calculated at B3LYP/aug-cc-pVQZ

Point Group is O_h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.784	0.784	0.784
C2	-0.784	0.784	0.784
C3	0.784	0.784	-0.784
C4	-0.784	0.784	-0.784
C5	0.784	-0.784	0.784
C6	-0.784	-0.784	0.784
C7	0.784	-0.784	-0.784
C8	-0.784	-0.784	-0.784
H9	1.411	1.411	1.411
H10	-1.411	1.411	1.411
H11	1.411	1.411	-1.411
H12	-1.411	1.411	-1.411
H13	1.411	-1.411	1.411
H14	-1.411	-1.411	1.411
H15	1.411	-1.411	-1.411
H16	-1.411	-1.411	-1.411

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5675	1.5675	2.2168	1.5675	2.2168	2.2168	2.7150	1.0858	2.3667	2.3667	3.1661	2.3667	3.1661	3.1661	3.8008
C2	1.5675		2.2168	1.5675	2.2168	1.5675	2.7150	2.2168	2.3667	1.0858	3.1661	2.3667	3.1661	2.3667	3.8008	3.1661
C3	1.5675	2.2168		1.5675	2.2168	2.7150	1.5675	2.2168	2.3667	3.1661	1.0858	2.3667	3.1661	3.8008	2.3667	3.1661
C4	2.2168	1.5675	1.5675		2.7150	2.2168	2.2168	1.5675	3.1661	2.3667	2.3667	1.0858	3.8008	3.1661	3.1661	2.3667
C5	1.5675	2.2168	2.2168	2.7150		1.5675	1.5675	2.2168	2.3667	3.1661	3.1661	3.8008	1.0858	2.3667	2.3667	3.1661
C6	2.2168	1.5675	2.7150	2.2168	1.5675		2.2168	1.5675	3.1661	2.3667	3.8008	3.1661	2.3667	1.0858	3.1661	2.3667
C7	2.2168	2.7150	1.5675	2.2168	1.5675	2.2168		1.5675	3.1661	3.8008	2.3667	3.1661	2.3667	3.1661	1.0858	2.3667
C8	2.7150	2.2168	2.2168	1.5675	2.2168	1.5675	1.5675		3.8008	3.1661	3.1661	2.3667	3.1661	2.3667	2.3667	1.0858
H9	1.0858	2.3667	2.3667	3.1661	2.3667	3.1661	3.1661	3.8008		2.8213	2.8213	3.9899	2.8213	3.9899	3.9899	4.8867
H10	2.3667	1.0858	3.1661	2.3667	3.1661	2.3667	3.8008	3.1661	2.8213		3.9899	2.8213	3.9899	2.8213	4.8867	3.9899
H11	2.3667	3.1661	1.0858	2.3667	3.1661	3.8008	2.3667	3.1661	2.8213	3.9899		2.8213	3.9899	4.8867	2.8213	3.9899
H12	3.1661	2.3667	2.3667	1.0858	3.8008	3.1661	3.1661	2.3667	3.9899	2.8213	2.8213		4.8867	3.9899	3.9899	2.8213
H13	2.3667	3.1661	3.1661	3.8008	1.0858	2.3667	2.3667	3.1661	2.8213	3.9899	3.9899	4.8867		2.8213	2.8213	3.9899
H14	3.1661	2.3667	3.8008	3.1661	2.3667	1.0858	3.1661	2.3667	3.9899	2.8213	4.8867	3.9899	2.8213		3.9899	2.8213
H15	3.1661	3.8008	2.3667	3.1661	2.3667	3.1661	1.0858	2.3667	3.9899	4.8867	2.8213	3.9899	2.8213	3.9899		2.8213
H16	3.8008	3.1661	3.1661	2.3667	3.1661	2.3667	2.3667	1.0858	4.8867	3.9899	3.9899	2.8213	3.9899	2.8213	2.8213

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 B3LYP/aug-cc-pVQZ Charges (e)

Number	Element	Mulliken
1	C	-0.483
2	C	-0.483
3	C	-0.483
4	C	-0.483
5	C	-0.483
6	C	-0.483
7	C	-0.483
8	C	-0.483
9	H	0.483
10	H	0.483
11	H	0.483
12	H	0.483
13	H	0.483
14	H	0.483
15	H	0.483
16	H	0.483

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	-47.103	0.000	0.000
y	0.000	-47.103	0.000
z	0.000	0.000	-47.103

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	11.490	0.000	0.000
y	0.000	11.490	0.000
z	0.000	0.000	11.490

<r²> (average value of r²) Å²

<r²>	165.635
(<r²>)^1/2	12.870

All results from a given calculation for C₈H₈ (cubane)

using model chemistry: B3LYP/aug-cc-pVQZ

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: B3LYP/aug-cc-pVQZ

States and conformations

All results from a given calculation for C₈H₈ (cubane)