CCCBDB calculation results Page

using model chemistry: PBEPBEultrafine/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 PBEPBEultrafine/cc-pVDZ

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

Geometric Data calculated at PBEPBEultrafine/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2V)

Jump to S1C1

Energy calculated at PBEPBEultrafine/cc-pVDZ

	hartrees
Energy at 0K	-193.216130
Energy at 298.15K
HF Energy	-193.216130
Nuclear repulsion energy	147.590748

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 PBEPBEultrafine/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3189	3171	0.08
2	A₁	3181	3163	7.44
3	A₁	3144	3125	1.44
4	A₁	1534	1525	0.00
5	A₁	1422	1414	2.76
6	A₁	1114	1108	0.02
7	A₁	1043	1037	7.61
8	A₁	1012	1006	13.12
9	A₁	809	805	0.33
10	A₂	864	859	0.00
11	A₂	796	791	0.00
12	A₂	506	503	0.00
13	B₁	850	845	5.22
14	B₁	694	690	3.99
15	B₁	655	651	69.43
16	B₁	468	466	9.26
17	B₂	3163	3145	12.64
18	B₂	3145	3127	8.80
19	B₂	1349	1341	37.79
20	B₂	1229	1222	0.00
21	B₂	1168	1161	2.05
22	B₂	948	942	0.00
23	B₂	890	884	3.76
24	B₂	62i	62i	8.78

Unscaled Zero Point Vibrational Energy (zpe) 16554.8 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 16458.7 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 PBEPBEultrafine/cc-pVDZ

A	B	C
0.30516	0.28011	0.14605

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

Geometric Data calculated at PBEPBEultrafine/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	2.2619	2.2402	1.0988	2.2882	3.3681	3.3269
C3	2.3468	1.4743		1.3719	2.2971	3.4091	2.2879	1.0963	2.2151	3.3490
C4	2.3468	2.2971	1.3719		1.4743	3.4091	3.3490	2.2151	1.0963	2.2879
C5	1.4080	2.2619	2.2971	1.4743		2.2402	3.3269	3.3681	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	3.3490	3.3269	2.7078		2.7339	4.3872	4.3596
H8	3.3964	2.2882	1.0963	2.2151	3.3681	4.4226	2.7339		2.7005	4.3872
H9	3.3964	3.3681	2.2151	1.0963	2.2882	4.4226	4.3872	2.7005		2.7339
H10	2.2390	3.3269	3.3490	2.2879	1.0988	2.7078	4.3596	4.3872	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	108.997	C1	C2	H7	126.103
C1	C5	C4	108.997	C1	C5	H10	126.103
C2	C1	C5	106.873	C2	C1	H6	126.564
C2	C3	C4	107.567	C2	C3	H8	125.135
C3	C2	H7	124.901	C3	C4	C5	107.567
C3	C4	H9	127.298	C4	C3	H8	127.298
C4	C5	H10	124.901	C5	C1	H6	126.564
C5	C4	H9	125.135

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/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	-27.647

Traceless
	x	y	z
x	-6.001	0.000	0.000
y	0.000	4.357	0.000
z	0.000	0.000	1.644

Polar
3z²-r²	3.289
x²-y²	-6.906
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	8.640

<r²> (average value of r²) Å²

<r²>	88.912
(<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: PBEPBEultrafine/cc-pVDZ

States and conformations

Conformer 1 (D5H)

Conformer 2 (C2V)

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