CCCBDB calculation results Page

using model chemistry: PBEPBE/cc-pVDZ

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/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at PBEPBE/cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBE/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2V)

Jump to S1C1

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-193.216134
Energy at 298.15K
HF Energy	-193.216134
Nuclear repulsion energy	147.591764

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3190	3172	0.01
2	A₁	3183	3164	7.55
3	A₁	3145	3127	1.41
4	A₁	1535	1526	0.01
5	A₁	1422	1414	2.75
6	A₁	1115	1108	0.02
7	A₁	1044	1038	7.56
8	A₁	1012	1006	13.17
9	A₁	810	805	0.33
10	A₂	865	860	0.00
11	A₂	796	791	0.00
12	A₂	505	502	0.00
13	B₁	850	845	5.21
14	B₁	694	690	3.79
15	B₁	656	652	69.67
16	B₁	468	466	9.25
17	B₂	3165	3146	12.45
18	B₂	3146	3128	9.01
19	B₂	1349	1341	37.78
20	B₂	1229	1222	0.00
21	B₂	1168	1161	2.03
22	B₂	948	943	0.00
23	B₂	889	884	3.76
24	B₂	67i	66i	8.79

Unscaled Zero Point Vibrational Energy (zpe) 16558.1 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 16462.1 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/cc-pVDZ

A	B	C
0.30518	0.28011	0.14605

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	1.233
C2	1.131	0.394
C3	0.686	-1.011
C4	-0.686	-1.011
C5	-1.131	0.394
H6	0.000	2.328
H7	2.180	0.722
H8	1.350	-1.883
H9	-1.350	-1.883
H10	-2.180	0.722

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10
C1		1.4080	2.3468	2.3468	1.4080	1.0950	2.2390	3.3964	3.3964	2.2390
C2	1.4080		1.4743	2.2971	2.2618	2.2402	1.0988	2.2882	3.3680	3.3269
C3	2.3468	1.4743		1.3718	2.2971	3.4091	2.2879	1.0963	2.2150	3.3489
C4	2.3468	2.2971	1.3718		1.4743	3.4091	3.3489	2.2150	1.0963	2.2879
C5	1.4080	2.2618	2.2971	1.4743		2.2402	3.3269	3.3680	2.2882	1.0988
H6	1.0950	2.2402	3.4091	3.4091	2.2402		2.7078	4.4226	4.4226	2.7078
H7	2.2390	1.0988	2.2879	3.3489	3.3269	2.7078		2.7339	4.3871	4.3596
H8	3.3964	2.2882	1.0963	2.2150	3.3680	4.4226	2.7339		2.7004	4.3871
H9	3.3964	3.3680	2.2150	1.0963	2.2882	4.4226	4.3871	2.7004		2.7339
H10	2.2390	3.3269	3.3489	2.2879	1.0988	2.7078	4.3596	4.3871	2.7339

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	108.996	C1	C2	H7	126.104
C1	C5	C4	108.996	C1	C5	H10	126.104
C2	C1	C5	106.873	C2	C1	H6	126.563
C2	C3	C4	107.568	C2	C3	H8	125.136
C3	C2	H7	124.901	C3	C4	C5	107.568
C3	C4	H9	127.296	C4	C3	H8	127.296
C4	C5	H10	124.901	C5	C1	H6	126.563
C5	C4	H9	125.136

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.003
2	C	0.032
3	C	0.008
4	C	0.008
5	C	0.032
6	H	-0.023
7	H	-0.009
8	H	-0.019
9	H	-0.019
10	H	-0.009

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	0.060	0.060
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.744	0.000	0.000
y	0.000	-25.838	0.000
z	0.000	0.000	-27.646

Traceless
	x	y	z
x	-6.001	0.000	0.000
y	0.000	4.357	0.000
z	0.000	0.000	1.645

Polar
3z²-r²	3.289
x²-y²	-6.905
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	3.207	0.000	0.000
y	0.000	9.377	0.000
z	0.000	0.000	8.641

<r²> (average value of r²) Å²

<r²>	88.911
(<r²>)^1/2	9.429

	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/cc-pVDZ

States and conformations

Conformer 1 (D5H)

Conformer 2 (C2V)

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