CCCBDB calculation results Page

using model chemistry: PBE1PBE/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 PBE1PBE/STO-3G

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

Geometric Data calculated at PBE1PBE/STO-3G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2V)

Jump to S1C1

Energy calculated at PBE1PBE/STO-3G

	hartrees
Energy at 0K	-190.884181
Energy at 298.15K
HF Energy	-190.884181
Nuclear repulsion energy	147.742461

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3572	3150	0.72
2	A₁	3561	3141	18.15
3	A₁	3518	3103	0.24
4	A₁	1740	1535	1.75
5	A₁	1595	1407	0.62
6	A₁	1222	1078	0.02
7	A₁	1157	1020	2.17
8	A₁	1111	980	2.98
9	A₁	889	784	0.15
10	A₂	984	868	0.00
11	A₂	839	740	0.00
12	A₂	551	486	0.00
13	B₁	936	826	5.22
14	B₁	784	692	4.04
15	B₁	710	626	32.49
16	B₁	522	461	8.19
17	B₂	3535	3118	19.56
18	B₂	3518	3104	0.78
19	B₂	1495	1319	56.31
20	B₂	1375	1213	0.06
21	B₂	1256	1108	1.95
22	B₂	1016	897	6.73
23	B₂	973	858	0.81
24	B₂	28i	24i	5.22

Unscaled Zero Point Vibrational Energy (zpe) 18415.2 cm^-1
Scaled (by 0.8821) Zero Point Vibrational Energy (zpe) 16244.0 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 PBE1PBE/STO-3G

A	B	C
0.30648	0.27967	0.14623

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

Geometric Data calculated at PBE1PBE/STO-3G

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	1.231
C2	1.131	0.399
C3	0.679	-1.014
C4	-0.679	-1.014
C5	-1.131	0.399
H6	0.000	2.321
H7	2.179	0.720
H8	1.347	-1.878
H9	-1.347	-1.878
H10	-2.179	0.720

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10
C1		1.4045	2.3455	2.3455	1.4045	1.0898	2.2384	3.3883	3.3883	2.2384
C2	1.4045		1.4840	2.2963	2.2629	2.2302	1.0962	2.2872	3.3655	3.3265
C3	2.3455	1.4840		1.3570	2.2963	3.4034	2.2939	1.0922	2.2019	3.3432
C4	2.3455	2.2963	1.3570		1.4840	3.4034	3.3432	2.2019	1.0922	2.2939
C5	1.4045	2.2629	2.2963	1.4840		2.2302	3.3265	3.3655	2.2872	1.0962
H6	1.0898	2.2302	3.4034	3.4034	2.2302		2.7039	4.4096	4.4096	2.7039
H7	2.2384	1.0962	2.2939	3.3432	3.3265	2.7039		2.7287	4.3803	4.3589
H8	3.3883	2.2872	1.0922	2.2019	3.3655	4.4096	2.7287		2.6936	4.3803
H9	3.3883	3.3655	2.2019	1.0922	2.2872	4.4096	4.3803	2.6936		2.7287
H10	2.2384	3.3265	3.3432	2.2939	1.0962	2.7039	4.3589	4.3803	2.7287

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	108.560	C1	C2	H7	126.612
C1	C5	C4	108.560	C1	C5	H10	126.612
C2	C1	C5	107.339	C2	C1	H6	126.330
C2	C3	C4	107.771	C2	C3	H8	124.503
C3	C2	H7	124.829	C3	C4	C5	107.771
C3	C4	H9	127.726	C4	C3	H8	127.726
C4	C5	H10	124.829	C5	C1	H6	126.330
C5	C4	H9	124.503

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.130
2	C	-0.047
3	C	-0.100
4	C	-0.100
5	C	-0.047
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	0.043	0.043
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.227	0.000	0.000
y	0.000	-24.450	0.000
z	0.000	0.000	-26.013

Traceless
	x	y	z
x	-3.996	0.000	0.000
y	0.000	3.170	0.000
z	0.000	0.000	0.825

Polar
3z²-r²	1.651
x²-y²	-4.777
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	0.922	0.000	0.000
y	0.000	5.578	0.000
z	0.000	0.000	4.729

<r²> (average value of r²) Å²

<r²>	87.431
(<r²>)^1/2	9.350

	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/STO-3G

States and conformations

Conformer 1 (D5H)

Conformer 2 (C2V)

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