CCCBDB calculation results Page

using model chemistry: PBE1PBE/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 PBE1PBE/6-31G**

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBE1PBE/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2V)

Jump to S1C1

Energy calculated at PBE1PBE/6-31G**

	hartrees
Energy at 0K	-193.226555
Energy at 298.15K
HF Energy	-193.226555
Nuclear repulsion energy	148.932062

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3293	3138	0.13
2	A₁	3285	3131	9.57
3	A₁	3252	3099	1.42
4	A₁	1615	1539	0.08
5	A₁	1492	1422	1.76
6	A₁	1161	1107	0.00
7	A₁	1101	1049	9.22
8	A₁	1061	1011	9.86
9	A₁	843	804	0.30
10	A₂	909	866	0.00
11	A₂	823	784	0.00
12	A₂	529	504	0.00
13	B₁	882	840	6.73
14	B₁	723	689	0.84
15	B₁	688	656	89.60
16	B₁	490	467	11.52
17	B₂	3268	3115	16.27
18	B₂	3253	3100	8.75
19	B₂	1423	1356	42.74
20	B₂	1308	1246	0.00
21	B₂	1231	1173	1.72
22	B₂	987	940	0.10
23	B₂	934	890	2.64
24	B₂	36i	34i	3.04

Unscaled Zero Point Vibrational Energy (zpe) 17255.8 cm^-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 16446.5 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/6-31G**

A	B	C
0.31105	0.28466	0.14864

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

Geometric Data calculated at PBE1PBE/6-31G**

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	1.223
C2	1.121	0.392
C3	0.678	-1.004
C4	-0.678	-1.004
C5	-1.121	0.392
H6	0.000	2.305
H7	2.157	0.714
H8	1.335	-1.865
H9	-1.335	-1.865
H10	-2.157	0.714

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10
C1		1.3960	2.3281	2.3281	1.3960	1.0820	2.2167	3.3646	3.3646	2.2167
C2	1.3960		1.4642	2.2774	2.2427	2.2178	1.0850	2.2670	3.3358	3.2945
C3	2.3281	1.4642		1.3567	2.2774	3.3779	2.2668	1.0831	2.1899	3.3154
C4	2.3281	2.2774	1.3567		1.4642	3.3779	3.3154	2.1899	1.0831	2.2668
C5	1.3960	2.2427	2.2774	1.4642		2.2178	3.2945	3.3358	2.2670	1.0850
H6	1.0820	2.2178	3.3779	3.3779	2.2178		2.6808	4.3788	4.3788	2.6808
H7	2.2167	1.0850	2.2668	3.3154	3.2945	2.6808		2.7069	4.3415	4.3149
H8	3.3646	2.2670	1.0831	2.1899	3.3358	4.3788	2.7069		2.6702	4.3415
H9	3.3646	3.3358	2.1899	1.0831	2.2670	4.3788	4.3415	2.6702		2.7069
H10	2.2167	3.2945	3.3154	2.2668	1.0850	2.6808	4.3149	4.3415	2.7069

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	108.946	C1	C2	H7	126.174
C1	C5	C4	108.946	C1	C5	H10	126.174
C2	C1	C5	106.886	C2	C1	H6	126.557
C2	C3	C4	107.611	C2	C3	H8	125.061
C3	C2	H7	124.879	C3	C4	C5	107.611
C3	C4	H9	127.329	C4	C3	H8	127.329
C4	C5	H10	124.879	C5	C1	H6	126.557
C5	C4	H9	125.061

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.197
2	C	-0.152
3	C	-0.181
4	C	-0.181
5	C	-0.152
6	H	0.168
7	H	0.177
8	H	0.171
9	H	0.171
10	H	0.177

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	0.031	0.031
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.491	0.000	0.000
y	0.000	-25.022	0.000
z	0.000	0.000	-26.906

Traceless
	x	y	z
x	-6.527	0.000	0.000
y	0.000	4.676	0.000
z	0.000	0.000	1.851

Polar
3z²-r²	3.701
x²-y²	-7.469
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	2.727	0.000	0.000
y	0.000	8.665	0.000
z	0.000	0.000	7.797

<r²> (average value of r²) Å²

<r²>	87.263
(<r²>)^1/2	9.341

	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/6-31G**

States and conformations

Conformer 1 (D5H)

Conformer 2 (C2V)

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