CCCBDB calculation results Page

using model chemistry: HF/6-31G

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C2V	²B₁

State

Conformation

minimum conformation

conformer description

state description

yes

C2V

²B₁

Conformer 1 (D5H)

Jump to S1C2

Vibrational Frequencies calculated at HF/6-31G

Rotational Constants (cm^-1) from geometry optimized at HF/6-31G
See section I.F.4 to change rotational constant units

Geometric Data calculated at HF/6-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2V)

Jump to S1C1

Energy calculated at HF/6-31G

	hartrees
Energy at 0K	-192.122808
Energy at 298.15K	-192.127912
HF Energy	-192.122808
Nuclear repulsion energy	148.850963

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 HF/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3445	3110	1.37
2	A₁	3431	3097	22.21
3	A₁	3399	3069	0.69
4	A₁	1735	1567	0.39
5	A₁	1554	1403	0.00
6	A₁	1247	1126	0.84
7	A₁	1138	1028	7.53
8	A₁	1091	985	3.14
9	A₁	924	834	0.26
10	A₂	1092	986	0.00
11	A₂	852	769	0.00
12	A₂	575	519	0.00
13	B₁	966	872	17.91
14	B₁	845	763	23.26
15	B₁	733	662	119.18
16	B₁	537	485	8.53
17	B₂	3419	3087	3.42
18	B₂	3402	3072	2.89
19	B₂	2373	2143	1097.62
20	B₂	1520	1372	42.71
21	B₂	1440	1301	0.03
22	B₂	1258	1135	16.21
23	B₂	1034	934	3.07
24	B₂	934	843	0.00

Unscaled Zero Point Vibrational Energy (zpe) 19472.0 cm^-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 17581.3 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 HF/6-31G

A	B	C
0.30997	0.28375	0.14814

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

Geometric Data calculated at HF/6-31G

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	1.225
C2	1.132	0.396
C3	0.671	-1.007
C4	-0.671	-1.007
C5	-1.132	0.396
H6	0.000	2.293
H7	2.155	0.710
H8	1.316	-1.861
H9	-1.316	-1.861
H10	-2.155	0.710

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10
C1		1.4026	2.3308	2.3308	1.4026	1.0688	2.2153	3.3541	3.3541	2.2153
C2	1.4026		1.4768	2.2844	2.2630	2.2094	1.0706	2.2639	3.3286	3.3014
C3	2.3308	1.4768		1.3422	2.2844	3.3683	2.2698	1.0693	2.1622	3.3070
C4	2.3308	2.2844	1.3422		1.4768	3.3683	3.3070	2.1622	1.0693	2.2698
C5	1.4026	2.2630	2.2844	1.4768		2.2094	3.3014	3.3286	2.2639	1.0706
H6	1.0688	2.2094	3.3683	3.3683	2.2094		2.6738	4.3574	4.3574	2.6738
H7	2.2153	1.0706	2.2698	3.3070	3.3014	2.6738		2.7045	4.3190	4.3096
H8	3.3541	2.2639	1.0693	2.1622	3.3286	4.3574	2.7045		2.6312	4.3190
H9	3.3541	3.3286	2.1622	1.0693	2.2639	4.3574	4.3190	2.6312		2.7045
H10	2.2153	3.3014	3.3070	2.2698	1.0706	2.6738	4.3096	4.3190	2.7045

picture of cyclopentadienyl radical state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.059	C1	C2	H7	126.689
C1	C5	C4	108.059	C1	C5	H10	126.689
C2	C1	C5	107.552	C2	C1	H6	126.224
C2	C3	C4	108.166	C2	C3	H8	124.768
C3	C2	H7	125.253	C3	C4	C5	108.166
C3	C4	H9	127.066	C4	C3	H8	127.066
C4	C5	H10	125.253	C5	C1	H6	126.224
C5	C4	H9	124.768

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.230
2	C	-0.180
3	C	-0.213
4	C	-0.213
5	C	-0.180
6	H	0.200
7	H	0.203
8	H	0.205
9	H	0.205
10	H	0.203

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	-0.051	0.051
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.465	0.000	0.000
y	0.000	-25.704	0.000
z	0.000	0.000	-27.659

Traceless
	x	y	z
x	-6.784	0.000	0.000
y	0.000	4.859	0.000
z	0.000	0.000	1.925

Polar
3z²-r²	3.851
x²-y²	-7.762
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	2.365	0.000	0.000
y	0.000	7.167	0.000
z	0.000	0.000	6.927

<r²> (average value of r²) Å²

<r²>	87.843
(<r²>)^1/2	9.372

	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 C5H5 (cyclopentadienyl radical)

using model chemistry: HF/6-31G

States and conformations

Conformer 1 (D5H)

Conformer 2 (C2V)

All results from a given calculation for C₅H₅ (cyclopentadienyl radical)