CCCBDB calculation results Page

using model chemistry: HF/CEP-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/CEP-31G

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

Geometric Data calculated at HF/CEP-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2V)

Jump to S1C1

Energy calculated at HF/CEP-31G

	hartrees
Energy at 0K	-30.208386
Energy at 298.15K
HF Energy	-30.208386
Nuclear repulsion energy	74.699751

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/CEP-31G

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

Geometric Data calculated at HF/CEP-31G

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	1.243
C2	1.149	0.400
C3	0.683	-1.020
C4	-0.683	-1.020
C5	-1.149	0.400
H6	0.000	2.316
H7	2.177	0.716
H8	1.329	-1.879
H9	-1.329	-1.879
H10	-2.177	0.716

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10
C1		1.4251	2.3642	2.3642	1.4251	1.0732	2.2398	3.3927	3.3927	2.2398
C2	1.4251		1.4944	2.3176	2.2974	2.2345	1.0760	2.2854	3.3657	3.3407
C3	2.3642	1.4944		1.3660	2.3176	3.4058	2.2910	1.0740	2.1871	3.3461
C4	2.3642	2.3176	1.3660		1.4944	3.4058	3.3461	2.1871	1.0740	2.2910
C5	1.4251	2.2974	2.3176	1.4944		2.2345	3.3407	3.3657	2.2854	1.0760
H6	1.0732	2.2345	3.4058	3.4058	2.2345		2.7017	4.4003	4.4003	2.7017
H7	2.2398	1.0760	2.2910	3.3461	3.3407	2.7017		2.7303	4.3616	4.3540
H8	3.3927	2.2854	1.0740	2.1871	3.3657	4.4003	2.7303		2.6572	4.3616
H9	3.3927	3.3657	2.1871	1.0740	2.2854	4.4003	4.3616	2.6572		2.7303
H10	2.2398	3.3407	3.3461	2.2910	1.0760	2.7017	4.3540	4.3616	2.7303

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	108.131	C1	C2	H7	126.591
C1	C5	C4	108.131	C1	C5	H10	126.591
C2	C1	C5	107.425	C2	C1	H6	126.287
C2	C3	C4	108.156	C2	C3	H8	124.897
C3	C2	H7	125.277	C3	C4	C5	108.156
C3	C4	H9	126.947	C4	C3	H8	126.947
C4	C5	H10	125.277	C5	C1	H6	126.287
C5	C4	H9	124.897

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.250
2	C	-0.283
3	C	-0.266
4	C	-0.266
5	C	-0.283
6	H	0.280
7	H	0.259
8	H	0.275
9	H	0.275
10	H	0.259

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	-0.040	0.040
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.262	0.000	0.000
y	0.000	-25.677	0.000
z	0.000	0.000	-27.942

Traceless
	x	y	z
x	-7.452	0.000	0.000
y	0.000	5.425	0.000
z	0.000	0.000	2.027

Polar
3z²-r²	4.055
x²-y²	-8.585
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>	74.831
(<r²>)^1/2	8.650

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C5H5 (cyclopentadienyl radical)

using model chemistry: HF/CEP-31G

States and conformations

Conformer 1 (D5H)

Conformer 2 (C2V)

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