CCCBDB calculation results Page

using model chemistry: PBEPBE/6-31G(2df,p)

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 PBEPBE/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at PBEPBE/6-31G(2df,p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBE/6-31G(2df,p)

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2V)

Jump to S1C1

Energy calculated at PBEPBE/6-31G(2df,p)

	hartrees
Energy at 0K	-193.215255
Energy at 298.15K
HF Energy	-193.215255
Nuclear repulsion energy	148.097600

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 PBEPBE/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3193	3160	0.10
2	A₁	3185	3152	8.56
3	A₁	3147	3114	1.61
4	A₁	1534	1518	0.03
5	A₁	1418	1404	2.19
6	A₁	1116	1105	0.01
7	A₁	1060	1050	7.26
8	A₁	1022	1012	10.76
9	A₁	813	804	0.29
10	A₂	862	853	0.00
11	A₂	800	791	0.00
12	A₂	507	502	0.00
13	B₁	847	838	5.19
14	B₁	699	691	5.41
15	B₁	665	659	63.20
16	B₁	470	465	8.44
17	B₂	3166	3134	12.94
18	B₂	3148	3116	10.05
19	B₂	1357	1343	36.48
20	B₂	1243	1231	0.00
21	B₂	1174	1162	1.90
22	B₂	958	948	0.17
23	B₂	898	889	3.19
24	B₂	57i	56i	7.99

Unscaled Zero Point Vibrational Energy (zpe) 16613.2 cm^-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 16442.1 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 PBEPBE/6-31G(2df,p)

A	B	C
0.30737	0.28168	0.14698

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

Geometric Data calculated at PBEPBE/6-31G(2df,p)

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	1.230
C2	1.127	0.394
C3	0.683	-1.009
C4	-0.683	-1.009
C5	-1.127	0.394
H6	0.000	2.317
H7	2.170	0.717
H8	1.346	-1.873
H9	-1.346	-1.873
H10	-2.170	0.717

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10
C1		1.4035	2.3410	2.3410	1.4035	1.0875	2.2295	3.3824	3.3824	2.2295
C2	1.4035		1.4718	2.2907	2.2548	2.2295	1.0914	2.2778	3.3551	3.3130
C3	2.3410	1.4718		1.3663	2.2907	3.3961	2.2786	1.0889	2.2051	3.3348
C4	2.3410	2.2907	1.3663		1.4718	3.3961	3.3348	2.2051	1.0889	2.2786
C5	1.4035	2.2548	2.2907	1.4718		2.2295	3.3130	3.3551	2.2778	1.0914
H6	1.0875	2.2295	3.3961	3.3961	2.2295		2.6959	4.4015	4.4015	2.6959
H7	2.2295	1.0914	2.2786	3.3348	3.3130	2.6959		2.7188	4.3670	4.3396
H8	3.3824	2.2778	1.0889	2.2051	3.3551	4.4015	2.7188		2.6912	4.3670
H9	3.3824	3.3551	2.2051	1.0889	2.2778	4.4015	4.3670	2.6912		2.7188
H10	2.2295	3.3130	3.3348	2.2786	1.0914	2.6959	4.3396	4.3670	2.7188

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	108.987	C1	C2	H7	126.199
C1	C5	C4	108.987	C1	C5	H10	126.199
C2	C1	C5	106.889	C2	C1	H6	126.555
C2	C3	C4	107.568	C2	C3	H8	124.957
C3	C2	H7	124.814	C3	C4	C5	107.568
C3	C4	H9	127.475	C4	C3	H8	127.475
C4	C5	H10	124.814	C5	C1	H6	126.555
C5	C4	H9	124.957

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.129
2	C	-0.088
3	C	-0.115
4	C	-0.115
5	C	-0.088
6	H	0.101
7	H	0.112
8	H	0.105
9	H	0.105
10	H	0.112

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	0.059	0.059
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.055	0.000	0.000
y	0.000	-25.466	0.000
z	0.000	0.000	-27.195

Traceless
	x	y	z
x	-5.724	0.000	0.000
y	0.000	4.159	0.000
z	0.000	0.000	1.565

Polar
3z²-r²	3.130
x²-y²	-6.589
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	3.405	0.000	0.000
y	0.000	9.060	0.000
z	0.000	0.000	8.392

<r²> (average value of r²) Å²

<r²>	88.108
(<r²>)^1/2	9.387

	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: PBEPBE/6-31G(2df,p)

States and conformations

Conformer 1 (D5H)

Conformer 2 (C2V)

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