CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	D5H	²E₁^"
1	2	yes	C2V	²B₁

Conformer 1 (D5H)

Jump to S1C2

Energy calculated at PBE1PBE/6-31G*

	hartrees
Energy at 0K	-193.226542
Energy at 298.15K	-193.230587
HF Energy	-193.226542
Nuclear repulsion energy	148.922896

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	3290	3126	0.02
2	A₁	3266	3103	19.11
3	A₁	3249	3087	5.97
4	A₁	1537	1461	16.83
5	A₁	1416	1345	31.44
6	A₁	1161	1103	0.02
7	A₁	1081	1027	0.18
8	A₁	970	922	0.39
9	A₁	842	800	0.39
10	A₂	901	857	0.00
11	A₂	725	689	0.00
12	A₂	517	491	0.00
13	B₁	894	849	5.43
14	B₁	821	780	1.85
15	B₁	691	657	88.65
16	B₁	501	476	12.72
17	B₂	3282	3119	9.76
18	B₂	3254	3092	1.42
19	B₂	1570	1492	0.23
20	B₂	1308	1243	0.03
21	B₂	1233	1172	0.39
22	B₂	1092	1037	15.86
23	B₂	940	893	3.79
24	B₂	80	76	2.19

Unscaled Zero Point Vibrational Energy (zpe) 17309.1 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 16448.9 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
0.31103	0.28463	0.14862

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	1.183
C2	1.168	0.353
C3	0.739	-0.945
C4	-0.739	-0.945
C5	-1.168	0.353
H6	0.000	2.269
H7	2.192	0.703
H8	1.356	-1.836
H9	-1.356	-1.836
H10	-2.192	0.703

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10
C1		1.4327	2.2526	2.2526	1.4327	1.0855	2.2444	3.3099	3.3099	2.2444
C2	1.4327		1.3673	2.3065	2.3358	2.2434	1.0827	2.1975	3.3413	3.3786
C3	2.2526	1.3673		1.4773	2.3065	3.2973	2.1977	1.0843	2.2765	3.3627
C4	2.2526	2.3065	1.4773		1.3673	3.2973	3.3627	2.2765	1.0843	2.1977
C5	1.4327	2.3358	2.3065	1.3673		2.2434	3.3786	3.3413	2.1975	1.0827
H6	1.0855	2.2434	3.2973	3.2973	2.2434		2.6940	4.3230	4.3230	2.6940
H7	2.2444	1.0827	2.1977	3.3627	3.3786	2.6940		2.6735	4.3636	4.3850
H8	3.3099	2.1975	1.0843	2.2765	3.3413	4.3230	2.6735		2.7124	4.3636
H9	3.3099	3.3413	2.2765	1.0843	2.1975	4.3230	4.3636	2.7124		2.6735
H10	2.2444	3.3786	3.3627	2.1977	1.0827	2.6940	4.3850	4.3636	2.6735

picture of cyclopentadienyl radical state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	107.099	C1	C2	H7	125.747
C1	C5	C4	107.099	C1	C5	H10	125.747
C2	C1	C5	109.206	C2	C1	H6	125.397
C2	C3	C4	108.298	C2	C3	H8	126.985
C3	C2	H7	127.155	C3	C4	C5	108.298
C3	C4	H9	124.717	C4	C3	H8	124.717
C4	C5	H10	127.155	C5	C1	H6	125.397
C5	C4	H9	126.985

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.147
2	C	-0.192
3	C	-0.166
4	C	-0.166
5	C	-0.192
6	H	0.178
7	H	0.168
8	H	0.174
9	H	0.174
10	H	0.168

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	0.034	0.034
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.493	0.000	0.000
y	0.000	-26.908	0.000
z	0.000	0.000	-25.021

Traceless
	x	y	z
x	-6.528	0.000	0.000
y	0.000	1.848	0.000
z	0.000	0.000	4.680

Polar
3z²-r²	9.360
x²-y²	-5.584
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	7.799	0.000
z	0.000	0.000	8.666

<r²> (average value of r²) Å²

<r²>	87.273
(<r²>)^1/2	9.342

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	3129	0.13
2	A₁	3285	3122	9.57
3	A₁	3252	3090	1.42
4	A₁	1615	1535	0.08
5	A₁	1492	1418	1.76
6	A₁	1161	1103	0.00
7	A₁	1101	1046	9.22
8	A₁	1061	1008	9.86
9	A₁	843	801	0.30
10	A₂	909	864	0.00
11	A₂	823	782	0.00
12	A₂	529	502	0.00
13	B₁	882	838	6.73
14	B₁	723	687	0.84
15	B₁	688	654	89.60
16	B₁	490	466	11.52
17	B₂	3268	3106	16.27
18	B₂	3253	3091	8.75
19	B₂	1423	1352	42.74
20	B₂	1308	1243	0.00
21	B₂	1231	1170	1.72
22	B₂	987	938	0.10
23	B₂	934	888	2.64
24	B₂	36i	34i	3.04

Unscaled Zero Point Vibrational Energy (zpe) 17255.8 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 16398.2 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

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)

	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)