CCCBDB calculation results Page

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

Conformer 1 (D5H)

Jump to S1C2

Energy calculated at HF/daug-cc-pVTZ

	hartrees
Energy at 0K	-192.260864
Energy at 298.15K	-192.265739
HF Energy	-192.260864
Nuclear repulsion energy	149.424554

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 HF/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3386	3063	0.17
2	A₁	3365	3044	22.29
3	A₁	3348	3028	4.78
4	A₁	1563	1414	16.30
5	A₁	1503	1359	32.28
6	A₁	1196	1082	2.40
7	A₁	1094	989	0.75
8	A₁	971	878	0.58
9	A₁	895	809	0.23
10	A₂	962	871	0.00
11	A₂	769	696	0.00
12	A₂	537	485	0.00
13	B₁	968	876	10.11
14	B₁	837	757	1.61
15	B₁	715	647	129.38
16	B₁	543	491	5.46
17	B₂	3375	3053	15.83
18	B₂	3354	3034	0.12
19	B₂	1597	1445	0.38
20	B₂	1406	1272	0.16
21	B₂	1332	1205	0.36
22	B₂	1113	1007	10.23
23	B₂	993	899	0.64
24	B₂	701	634	0.00

Unscaled Zero Point Vibrational Energy (zpe) 18260.6 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 16518.6 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 HF/daug-cc-pVTZ

A	B	C
0.31294	0.28583	0.14939

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

Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	1.183
C2	1.162	0.351
C3	0.746	-0.943
C4	-0.746	-0.943
C5	-1.162	0.351
H6	0.000	2.255
H7	2.174	0.695
H8	1.360	-1.820
H9	-1.360	-1.820
H10	-2.174	0.695

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10
C1		1.4290	2.2531	2.2531	1.4290	1.0714	2.2284	3.2965	3.2965	2.2284
C2	1.4290		1.3591	2.3046	2.3232	2.2301	1.0698	2.1798	3.3270	3.3537
C3	2.2531	1.3591		1.4911	2.3046	3.2833	2.1739	1.0705	2.2805	3.3481
C4	2.2531	2.3046	1.4911		1.3591	3.2833	3.3481	2.2805	1.0705	2.1739
C5	1.4290	2.3232	2.3046	1.3591		2.2301	3.3537	3.3270	2.1798	1.0698
H6	1.0714	2.2301	3.2833	3.2833	2.2301		2.6757	4.2953	4.2953	2.6757
H7	2.2284	1.0698	2.1739	3.3481	3.3537	2.6757		2.6439	4.3377	4.3488
H8	3.2965	2.1798	1.0705	2.2805	3.3270	4.2953	2.6439		2.7193	4.3377
H9	3.2965	3.3270	2.2805	1.0705	2.1798	4.2953	4.3377	2.7193		2.6439
H10	2.2284	3.3537	3.3481	2.1739	1.0698	2.6757	4.3488	4.3377	2.6439

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	107.796	C1	C2	H7	125.596
C1	C5	C4	107.796	C1	C5	H10	125.596
C2	C1	C5	108.757	C2	C1	H6	125.622
C2	C3	C4	107.825	C2	C3	H8	127.169
C3	C2	H7	126.607	C3	C4	C5	107.825
C3	C4	H9	125.006	C4	C3	H8	125.006
C4	C5	H10	126.607	C5	C1	H6	125.622
C5	C4	H9	127.169

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.783
2	C	-0.866
3	C	-0.799
4	C	-0.799
5	C	-0.866
6	H	0.882
7	H	0.795
8	H	0.820
9	H	0.820
10	H	0.795

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	-0.153	0.153
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.781	0.000	0.000
y	0.000	-28.083	0.000
z	0.000	0.000	-25.868

Traceless
	x	y	z
x	-6.805	0.000	0.000
y	0.000	1.741	0.000
z	0.000	0.000	5.064

Polar
3z²-r²	10.127
x²-y²	-5.697
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	5.659	0.000	0.000
y	0.000	8.524	0.000
z	0.000	0.000	9.270

<r²> (average value of r²) Å²

<r²>	87.501
(<r²>)^1/2	9.354

Conformer 2 (C2V)

Jump to S1C1

Energy calculated at HF/daug-cc-pVTZ

	hartrees
Energy at 0K	-192.259928
Energy at 298.15K
HF Energy	-192.259928
Nuclear repulsion energy	149.583809

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 HF/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3389	3066	0.00
2	A₁	3381	3058	14.16
3	A₁	3352	3032	0.75
4	A₁	1708	1546	0.19
5	A₁	1545	1398	0.52
6	A₁	1218	1102	0.35
7	A₁	1127	1020	7.84
8	A₁	1078	975	3.62
9	A₁	895	810	0.36
10	A₂	1048	948	0.00
11	A₂	828	749	0.00
12	A₂	563	510	0.00
13	B₁	929	840	14.42
14	B₁	802	726	20.13
15	B₁	715	647	107.29
16	B₁	524	474	7.14
17	B₂	3365	3044	34.35
18	B₂	3352	3033	8.25
19	B₂	1501	1358	44.78
20	B₂	1407	1273	0.02
21	B₂	1265	1144	11.94
22	B₂	1012	915	0.66
23	B₂	922	834	0.01
24	B₂	2226i	2013i	1979.34

Unscaled Zero Point Vibrational Energy (zpe) 16851.2 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 15243.6 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 HF/daug-cc-pVTZ

A	B	C
0.31397	0.28614	0.14971

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

Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	1.219
C2	1.123	0.393
C3	0.667	-1.002
C4	-0.667	-1.002
C5	-1.123	0.393
H6	0.000	2.288
H7	2.146	0.709
H8	1.310	-1.858
H9	-1.310	-1.858
H10	-2.146	0.709

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10
C1		1.3938	2.3196	2.3196	1.3938	1.0689	2.2060	3.3444	3.3444	2.2060
C2	1.3938		1.4683	2.2700	2.2457	2.2024	1.0710	2.2590	3.3149	3.2842
C3	2.3196	1.4683		1.3347	2.2700	3.3575	2.2620	1.0701	2.1548	3.2933
C4	2.3196	2.2700	1.3347		1.4683	3.3575	3.2933	2.1548	1.0701	2.2620
C5	1.3938	2.2457	2.2700	1.4683		2.2024	3.2842	3.3149	2.2590	1.0710
H6	1.0689	2.2024	3.3575	3.3575	2.2024		2.6644	4.3481	4.3481	2.6644
H7	2.2060	1.0710	2.2620	3.2933	3.2842	2.6644		2.6996	4.3055	4.2924
H8	3.3444	2.2590	1.0701	2.1548	3.3149	4.3481	2.6996		2.6207	4.3055
H9	3.3444	3.3149	2.1548	1.0701	2.2590	4.3481	4.3055	2.6207		2.6996
H10	2.2060	3.2842	3.2933	2.2620	1.0710	2.6644	4.2924	4.3055	2.6996

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	108.259	C1	C2	H7	126.521
C1	C5	C4	108.259	C1	C5	H10	126.521
C2	C1	C5	107.338	C2	C1	H6	126.331
C2	C3	C4	108.072	C2	C3	H8	124.997
C3	C2	H7	125.220	C3	C4	C5	108.072
C3	C4	H9	126.932	C4	C3	H8	126.932
C4	C5	H10	125.220	C5	C1	H6	126.331
C5	C4	H9	124.997

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.831
2	C	-0.804
3	C	-0.830
4	C	-0.830
5	C	-0.804
6	H	0.898
7	H	0.797
8	H	0.803
9	H	0.803
10	H	0.797

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	-0.027	0.027
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.832	0.000	0.000
y	0.000	-25.795	0.000
z	0.000	0.000	-28.118

Traceless
	x	y	z
x	-6.876	0.000	0.000
y	0.000	5.181	0.000
z	0.000	0.000	1.696

Polar
3z²-r²	3.391
x²-y²	-8.038
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	5.689	0.000	0.000
y	0.000	10.701	0.000
z	0.000	0.000	8.563

<r²> (average value of r²) Å²

<r²>	87.365
(<r²>)^1/2	9.347

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

using model chemistry: HF/daug-cc-pVTZ

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: HF/daug-cc-pVTZ

States and conformations

Conformer 1 (D5H)

Conformer 2 (C2V)

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