CCCBDB calculation results Page

using model chemistry: PBEPBE/STO-3G

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/STO-3G

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

Geometric Data calculated at PBEPBE/STO-3G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2V)

Jump to S1C1

Energy calculated at PBEPBE/STO-3G

	hartrees
Energy at 0K	-190.844723
Energy at 298.15K
HF Energy	-190.844723
Nuclear repulsion energy	146.530933

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3455	3157	0.65
2	A₁	3444	3147	14.27
3	A₁	3401	3107	0.26
4	A₁	1657	1514	1.81
5	A₁	1529	1397	0.95
6	A₁	1179	1077	0.02
7	A₁	1118	1021	2.22
8	A₁	1074	981	4.13
9	A₁	859	785	0.16
10	A₂	915	836	0.00
11	A₂	809	739	0.00
12	A₂	526	481	0.00
13	B₁	887	810	4.59
14	B₁	735	672	1.66
15	B₁	680	621	36.28
16	B₁	499	456	8.84
17	B₂	3420	3124	11.58
18	B₂	3401	3107	1.13
19	B₂	1444	1319	52.92
20	B₂	1325	1211	0.03
21	B₂	1218	1113	3.20
22	B₂	992	906	6.75
23	B₂	943	862	0.85
24	B₂	85i	77i	13.23

Unscaled Zero Point Vibrational Energy (zpe) 17712.3 cm^-1
Scaled (by 0.9136) Zero Point Vibrational Energy (zpe) 16182.0 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/STO-3G

A	B	C
0.30108	0.27550	0.14386

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

Geometric Data calculated at PBEPBE/STO-3G

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	1.241
C2	1.140	0.401
C3	0.687	-1.022
C4	-0.687	-1.022
C5	-1.140	0.401
H6	0.000	2.339
H7	2.196	0.726
H8	1.360	-1.892
H9	-1.360	-1.892
H10	-2.196	0.726

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10
C1		1.4166	2.3647	2.3647	1.4166	1.0984	2.2560	3.4158	3.4158	2.2560
C2	1.4166		1.4932	2.3157	2.2809	2.2492	1.1050	2.3036	3.3929	3.3527
C3	2.3647	1.4932		1.3736	2.3157	3.4307	2.3096	1.1006	2.2245	3.3717
C4	2.3647	2.3157	1.3736		1.4932	3.4307	3.3717	2.2245	1.1006	2.3096
C5	1.4166	2.2809	2.3157	1.4932		2.2492	3.3527	3.3929	2.3036	1.1050
H6	1.0984	2.2492	3.4307	3.4307	2.2492		2.7253	4.4450	4.4450	2.7253
H7	2.2560	1.1050	2.3096	3.3717	3.3527	2.7253		2.7487	4.4166	4.3929
H8	3.4158	2.3036	1.1006	2.2245	3.3929	4.4450	2.7487		2.7206	4.4166
H9	3.4158	3.3929	2.2245	1.1006	2.3036	4.4450	4.4166	2.7206		2.7487
H10	2.2560	3.3527	3.3717	2.3096	1.1050	2.7253	4.3929	4.4166	2.7487

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	108.693	C1	C2	H7	126.494
C1	C5	C4	108.693	C1	C5	H10	126.494
C2	C1	C5	107.238	C2	C1	H6	126.381
C2	C3	C4	107.688	C2	C3	H8	124.582
C3	C2	H7	124.813	C3	C4	C5	107.688
C3	C4	H9	127.730	C4	C3	H8	127.730
C4	C5	H10	124.813	C5	C1	H6	126.381
C5	C4	H9	124.582

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.126
2	C	-0.049
3	C	-0.100
4	C	-0.100
5	C	-0.049
6	H	0.082
7	H	0.088
8	H	0.084
9	H	0.084
10	H	0.088

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	0.076	0.076
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.285	0.000	0.000
y	0.000	-24.364	0.000
z	0.000	0.000	-25.876

Traceless
	x	y	z
x	-4.165	0.000	0.000
y	0.000	3.217	0.000
z	0.000	0.000	0.948

Polar
3z²-r²	1.897
x²-y²	-4.921
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	0.958	0.000	0.000
y	0.000	5.717	0.000
z	0.000	0.000	4.966

<r²> (average value of r²) Å²

<r²>	88.560
(<r²>)^1/2	9.411

	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/STO-3G

States and conformations

Conformer 1 (D5H)

Conformer 2 (C2V)

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