CCCBDB calculation results Page

using model chemistry: HF/6-311G*

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/6-311G*

Rotational Constants (cm^-1) from geometry optimized at HF/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at HF/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2V)

Jump to S1C1

Energy calculated at HF/6-311G*

	hartrees
Energy at 0K	-192.226832
Energy at 298.15K
HF Energy	-192.226832
Nuclear repulsion energy	149.271151

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3404	3079	0.78
2	A₁	3393	3069	30.48
3	A₁	3368	3046	0.39
4	A₁	1724	1560	0.07
5	A₁	1555	1406	0.16
6	A₁	1223	1106	0.59
7	A₁	1130	1022	8.04
8	A₁	1081	977	3.10
9	A₁	897	811	0.31
10	A₂	1035	936	0.00
11	A₂	814	736	0.00
12	A₂	563	509	0.00
13	B₁	910	823	16.51
14	B₁	794	718	21.63
15	B₁	706	638	102.72
16	B₁	521	471	9.08
17	B₂	3379	3056	80.66
18	B₂	3368	3046	5.08
19	B₂	1506	1362	46.66
20	B₂	1409	1274	0.04
21	B₂	1261	1141	14.44
22	B₂	1017	920	1.35
23	B₂	920	832	0.05
24	B₂	3670i	3319i	12966.49

Unscaled Zero Point Vibrational Energy (zpe) 16153.6 cm^-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 14609.3 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/6-311G*

A	B	C
0.31290	0.28472	0.14907

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

Geometric Data calculated at HF/6-311G*

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	1.222
C2	1.125	0.395
C3	0.668	-1.005
C4	-0.668	-1.005
C5	-1.125	0.395
H6	0.000	2.294
H7	2.150	0.711
H8	1.314	-1.861
H9	-1.314	-1.861
H10	-2.150	0.711

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10
C1		1.3964	2.3252	2.3252	1.3964	1.0717	2.2102	3.3517	3.3517	2.2102
C2	1.3964		1.4724	2.2746	2.2497	2.2073	1.0731	2.2639	3.3222	3.2903
C3	2.3252	1.4724		1.3361	2.2746	3.3658	2.2675	1.0725	2.1591	3.2996
C4	2.3252	2.2746	1.3361		1.4724	3.3658	3.2996	2.1591	1.0725	2.2675
C5	1.3964	2.2497	2.2746	1.4724		2.2073	3.2903	3.3222	2.2639	1.0731
H6	1.0717	2.2073	3.3658	3.3658	2.2073		2.6701	4.3579	4.3579	2.6701
H7	2.2102	1.0731	2.2675	3.2996	3.2903	2.6701		2.7047	4.3147	4.3005
H8	3.3517	2.2639	1.0725	2.1591	3.3222	4.3579	2.7047		2.6280	4.3147
H9	3.3517	3.3222	2.1591	1.0725	2.2639	4.3579	4.3147	2.6280		2.7047
H10	2.2102	3.2903	3.2996	2.2675	1.0731	2.6701	4.3005	4.3147	2.7047

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	108.264	C1	C2	H7	126.524
C1	C5	C4	108.264	C1	C5	H10	126.524
C2	C1	C5	107.324	C2	C1	H6	126.338
C2	C3	C4	108.074	C2	C3	H8	124.894
C3	C2	H7	125.212	C3	C4	C5	108.074
C3	C4	H9	127.032	C4	C3	H8	127.032
C4	C5	H10	125.212	C5	C1	H6	126.338
C5	C4	H9	124.894

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.284
2	C	-0.175
3	C	-0.239
4	C	-0.239
5	C	-0.175
6	H	0.216
7	H	0.227
8	H	0.221
9	H	0.221
10	H	0.227

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	-0.037	0.037
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.830	0.000	0.000
y	0.000	-25.551	0.000
z	0.000	0.000	-27.608

Traceless
	x	y	z
x	-7.250	0.000	0.000
y	0.000	5.168	0.000
z	0.000	0.000	2.082

Polar
3z²-r²	4.165
x²-y²	-8.279
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	3.473	0.000	0.000
y	0.000	12.156	0.000
z	0.000	0.000	7.412

<r²> (average value of r²) Å²

<r²>	87.502
(<r²>)^1/2	9.354

	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/6-311G*

States and conformations

Conformer 1 (D5H)

Conformer 2 (C2V)

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