CCCBDB calculation results Page

using model chemistry: PBE1PBE/3-21G

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 PBE1PBE/3-21G

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBE1PBE/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2V)

Jump to S1C1

Energy calculated at PBE1PBE/3-21G

	hartrees
Energy at 0K	-192.160347
Energy at 298.15K
HF Energy	-192.160347
Nuclear repulsion energy	148.219878

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 PBE1PBE/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3309	3178	0.03
2	A₁	3296	3166	4.17
3	A₁	3264	3135	0.89
4	A₁	1582	1520	0.71
5	A₁	1445	1388	0.25
6	A₁	1167	1121	0.14
7	A₁	1099	1056	11.75
8	A₁	1036	995	10.38
9	A₁	881	846	0.22
10	A₂	942	905	0.00
11	A₂	826	794	0.00
12	A₂	537	516	0.00
13	B₁	912	876	9.49
14	B₁	747	717	1.62
15	B₁	696	669	139.70
16	B₁	508	488	15.31
17	B₂	3279	3149	6.77
18	B₂	3265	3135	4.12
19	B₂	1406	1350	48.23
20	B₂	1330	1277	0.00
21	B₂	1233	1185	1.10
22	B₂	978	939	1.70
23	B₂	925	888	0.76
24	B₂	39i	38i	4.21

Unscaled Zero Point Vibrational Energy (zpe) 17312.0 cm^-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 16626.5 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 PBE1PBE/3-21G

A	B	C
0.30767	0.28160	0.14703

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

Geometric Data calculated at PBE1PBE/3-21G

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	1.227
C2	1.130	0.398
C3	0.680	-1.012
C4	-0.680	-1.012
C5	-1.130	0.398
H6	0.000	2.306
H7	2.163	0.718
H8	1.336	-1.869
H9	-1.336	-1.869
H10	-2.163	0.718

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10
C1		1.4023	2.3398	2.3398	1.4023	1.0786	2.2220	3.3721	3.3721	2.2220
C2	1.4023		1.4793	2.2941	2.2608	2.2180	1.0813	2.2757	3.3496	3.3090
C3	2.3398	1.4793		1.3599	2.2941	3.3864	2.2786	1.0795	2.1907	3.3279
C4	2.3398	2.2941	1.3599		1.4793	3.3864	3.3279	2.1907	1.0795	2.2786
C5	1.4023	2.2608	2.2941	1.4793		2.2180	3.3090	3.3496	2.2757	1.0813
H6	1.0786	2.2180	3.3864	3.3864	2.2180		2.6830	4.3833	4.3833	2.6830
H7	2.2220	1.0813	2.2786	3.3279	3.3090	2.6830		2.7163	4.3516	4.3259
H8	3.3721	2.2757	1.0795	2.1907	3.3496	4.3833	2.7163		2.6719	4.3516
H9	3.3721	3.3496	2.1907	1.0795	2.2757	4.3833	4.3516	2.6719		2.7163
H10	2.2220	3.3090	3.3279	2.2786	1.0813	2.6830	4.3259	4.3516	2.7163

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	108.553	C1	C2	H7	126.454
C1	C5	C4	108.553	C1	C5	H10	126.454
C2	C1	C5	107.439	C2	C1	H6	126.280
C2	C3	C4	107.728	C2	C3	H8	124.851
C3	C2	H7	124.994	C3	C4	C5	107.728
C3	C4	H9	127.421	C4	C3	H8	127.421
C4	C5	H10	124.994	C5	C1	H6	126.280
C5	C4	H9	124.851

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.252
2	C	-0.196
3	C	-0.232
4	C	-0.232
5	C	-0.196
6	H	0.217
7	H	0.226
8	H	0.220
9	H	0.220
10	H	0.226

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	0.043	0.043
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.782	0.000	0.000
y	0.000	-24.840	0.000
z	0.000	0.000	-26.752

Traceless
	x	y	z
x	-7.986	0.000	0.000
y	0.000	5.427	0.000
z	0.000	0.000	2.559

Polar
3z²-r²	5.119
x²-y²	-8.942
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	2.031	0.000	0.000
y	0.000	8.255	0.000
z	0.000	0.000	7.332

<r²> (average value of r²) Å²

<r²>	88.130
(<r²>)^1/2	9.388

	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: PBE1PBE/3-21G

States and conformations

Conformer 1 (D5H)

Conformer 2 (C2V)

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