CCCBDB calculation results Page

using model chemistry: ROHF/3-21G

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 ROHF/3-21G

Rotational Constants (cm^-1) from geometry optimized at ROHF/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at ROHF/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2V)

Jump to S1C1

Energy calculated at ROHF/3-21G

	hartrees
Energy at 0K	-191.117059
Energy at 298.15K	-191.122172
HF Energy	-191.117059
Nuclear repulsion energy	148.763062

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 ROHF/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3443	3123	0.89
2	A₁	3428	3109	13.04
3	A₁	3399	3083	0.52
4	A₁	1717	1557	0.50
5	A₁	1521	1379	0.02
6	A₁	1250	1134	0.80
7	A₁	1119	1015	7.44
8	A₁	1046	949	2.95
9	A₁	933	846	0.14
10	A₂	1105	1002	0.00
11	A₂	851	772	0.00
12	A₂	577	523	0.00
13	B₁	979	888	17.28
14	B₁	852	773	27.38
15	B₁	736	667	123.82
16	B₁	541	490	9.39
17	B₂	3511	3184	3935.36
18	B₂	3405	3088	28.08
19	B₂	3351	3040	2601.48
20	B₂	1503	1363	44.10
21	B₂	1436	1302	0.01
22	B₂	1272	1154	13.97
23	B₂	1008	914	1.73
24	B₂	933	846	0.24

Unscaled Zero Point Vibrational Energy (zpe) 19957.1 cm^-1
Scaled (by 0.907) Zero Point Vibrational Energy (zpe) 18101.1 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 ROHF/3-21G

A	B	C
0.31041	0.28236	0.14786

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

Geometric Data calculated at ROHF/3-21G

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	1.225
C2	1.132	0.400
C3	0.668	-1.012
C4	-0.668	-1.012
C5	-1.132	0.400
H6	0.000	2.292
H7	2.154	0.713
H8	1.314	-1.862
H9	-1.314	-1.862
H10	-2.154	0.713

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10
C1		1.4010	2.3343	2.3343	1.4010	1.0671	2.2137	3.3548	3.3548	2.2137
C2	1.4010		1.4854	2.2875	2.2641	2.2053	1.0686	2.2686	3.3312	3.3006
C3	2.3343	1.4854		1.3367	2.2875	3.3706	2.2761	1.0676	2.1570	3.3073
C4	2.3343	2.2875	1.3367		1.4854	3.3706	3.3073	2.1570	1.0676	2.2761
C5	1.4010	2.2641	2.2875	1.4854		2.2053	3.3006	3.3312	2.2686	1.0686
H6	1.0671	2.2053	3.3706	3.3706	2.2053		2.6705	4.3567	4.3567	2.6705
H7	2.2137	1.0686	2.2761	3.3073	3.3006	2.6705		2.7081	4.3191	4.3073
H8	3.3548	2.2686	1.0676	2.1570	3.3312	4.3567	2.7081		2.6282	4.3191
H9	3.3548	3.3312	2.1570	1.0676	2.2686	4.3567	4.3191	2.6282		2.7081
H10	2.2137	3.3006	3.3073	2.2761	1.0686	2.6705	4.3073	4.3191	2.7081

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	107.906	C1	C2	H7	126.846
C1	C5	C4	107.906	C1	C5	H10	126.846
C2	C1	C5	107.807	C2	C1	H6	126.096
C2	C3	C4	108.191	C2	C3	H8	124.588
C3	C2	H7	125.248	C3	C4	C5	108.191
C3	C4	H9	127.222	C4	C3	H8	127.222
C4	C5	H10	125.248	C5	C1	H6	126.096
C5	C4	H9	124.588

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.277
2	C	-0.207
3	C	-0.250
4	C	-0.250
5	C	-0.207
6	H	0.233
7	H	0.239
8	H	0.239
9	H	0.239
10	H	0.239

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	-0.049	0.049
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.241	0.000	0.000
y	0.000	-25.521	0.000
z	0.000	0.000	-27.374

Traceless
	x	y	z
x	-7.794	0.000	0.000
y	0.000	5.286	0.000
z	0.000	0.000	2.507

Polar
3z²-r²	5.014
x²-y²	-8.720
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	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	88.011
(<r²>)^1/2	9.381

	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: ROHF/3-21G

States and conformations

Conformer 1 (D5H)

Conformer 2 (C2V)

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