CCCBDB calculation results Page

using model chemistry: PBEPBEultrafine/6-31G*

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/6-31G*

Rotational Constants (cm^-1) from geometry optimized at PBEPBEultrafine/6-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBEultrafine/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2V)

Jump to S1C1

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-193.201384
Energy at 298.15K
HF Energy	-193.201384
Nuclear repulsion energy	147.880700

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3197	3145	0.18
2	A₁	3190	3137	12.06
3	A₁	3155	3103	1.89
4	A₁	1549	1523	0.02
5	A₁	1436	1412	2.41
6	A₁	1123	1105	0.01
7	A₁	1067	1049	7.91
8	A₁	1029	1012	10.83
9	A₁	816	803	0.29
10	A₂	855	841	0.00
11	A₂	792	779	0.00
12	A₂	509	500	0.00
13	B₁	841	827	5.62
14	B₁	691	679	8.09
15	B₁	657	646	69.61
16	B₁	470	462	10.83
17	B₂	3173	3121	18.24
18	B₂	3156	3104	11.29
19	B₂	1376	1353	36.87
20	B₂	1262	1241	0.00
21	B₂	1192	1172	2.19
22	B₂	963	948	0.24
23	B₂	906	891	2.99
24	B₂	75i	74i	7.82

Unscaled Zero Point Vibrational Energy (zpe) 16664.9 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 16390.0 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 PBEPBEultrafine/6-31G*

A	B	C
0.30644	0.28094	0.14657

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	1.232
C2	1.129	0.394
C3	0.685	-1.010
C4	-0.685	-1.010
C5	-1.129	0.394
H6	0.000	2.322
H7	2.173	0.719
H8	1.347	-1.877
H9	-1.347	-1.877
H10	-2.173	0.719

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10
C1		1.4059	2.3443	2.3443	1.4059	1.0899	2.2326	3.3883	3.3883	2.2326
C2	1.4059		1.4727	2.2936	2.2577	2.2341	1.0933	2.2815	3.3599	3.3176
C3	2.3443	1.4727		1.3695	2.2936	3.4017	2.2811	1.0911	2.2092	3.3399
C4	2.3443	2.2936	1.3695		1.4727	3.4017	3.3399	2.2092	1.0911	2.2811
C5	1.4059	2.2577	2.2936	1.4727		2.2341	3.3176	3.3599	2.2815	1.0933
H6	1.0899	2.2341	3.4017	3.4017	2.2341		2.7003	4.4098	4.4098	2.7003
H7	2.2326	1.0933	2.2811	3.3399	3.3176	2.7003		2.7238	4.3737	4.3457
H8	3.3883	2.2815	1.0911	2.2092	3.3599	4.4098	2.7238		2.6946	4.3737
H9	3.3883	3.3599	2.2092	1.0911	2.2815	4.4098	4.3737	2.6946		2.7238
H10	2.2326	3.3176	3.3399	2.2811	1.0933	2.7003	4.3457	4.3737	2.7238

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	109.035	C1	C2	H7	126.136
C1	C5	C4	109.035	C1	C5	H10	126.136
C2	C1	C5	106.826	C2	C1	H6	126.587
C2	C3	C4	107.553	C2	C3	H8	125.056
C3	C2	H7	124.830	C3	C4	C5	107.553
C3	C4	H9	127.392	C4	C3	H8	127.392
C4	C5	H10	124.830	C5	C1	H6	126.587
C5	C4	H9	125.056

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.155
2	C	-0.129
3	C	-0.148
4	C	-0.148
5	C	-0.129
6	H	0.137
7	H	0.147
8	H	0.140
9	H	0.140
10	H	0.147

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	0.057	0.057
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.360	0.000	0.000
y	0.000	-25.323	0.000
z	0.000	0.000	-27.060

Traceless
	x	y	z
x	-6.169	0.000	0.000
y	0.000	4.388	0.000
z	0.000	0.000	1.781

Polar
3z²-r²	3.563
x²-y²	-7.038
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	2.756	0.000	0.000
y	0.000	8.888	0.000
z	0.000	0.000	8.139

<r²> (average value of r²) Å²

<r²>	88.319
(<r²>)^1/2	9.398

	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/6-31G*

States and conformations

Conformer 1 (D5H)

Conformer 2 (C2V)

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