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/Def2TZVPP

	hartrees
Energy at 0K	-192.264808
Energy at 298.15K	-192.269692
HF Energy	-192.264808
Nuclear repulsion energy	149.441547

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3388	3071	0.17
2	A₁	3367	3052	23.16
3	A₁	3350	3036	5.05
4	A₁	1565	1418	16.84
5	A₁	1504	1363	33.12
6	A₁	1197	1085	2.38
7	A₁	1094	992	0.70
8	A₁	971	880	0.65
9	A₁	895	811	0.22
10	A₂	961	871	0.00
11	A₂	768	696	0.00
12	A₂	537	486	0.00
13	B₁	967	877	9.85
14	B₁	836	758	1.57
15	B₁	714	648	126.79
16	B₁	543	492	5.73
17	B₂	3377	3061	17.58
18	B₂	3356	3042	0.13
19	B₂	1599	1449	0.11
20	B₂	1408	1277	0.17
21	B₂	1333	1208	0.39
22	B₂	1114	1010	10.37
23	B₂	995	902	0.55
24	B₂	704	638	0.01

Unscaled Zero Point Vibrational Energy (zpe) 18271.3 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 16561.1 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/Def2TZVPP

A	B	C
0.31304	0.28587	0.14942

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	1.187
C2	1.162	0.349
C3	0.742	-0.942
C4	-0.742	-0.942
C5	-1.162	0.349
H6	0.000	2.258
H7	2.173	0.693
H8	1.353	-1.821
H9	-1.353	-1.821
H10	-2.173	0.693

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10
C1		1.4329	2.2547	2.2547	1.4329	1.0710	2.2288	3.2982	3.2982	2.2288
C2	1.4329		1.3579	2.3004	2.3244	2.2350	1.0681	2.1781	3.3220	3.3533
C3	2.2547	1.3579		1.4834	2.3004	3.2851	2.1735	1.0705	2.2718	3.3424
C4	2.2547	2.3004	1.4834		1.3579	3.2851	3.3424	2.2718	1.0705	2.1735
C5	1.4329	2.3244	2.3004	1.3579		2.2350	3.3533	3.3220	2.1781	1.0681
H6	1.0710	2.2350	3.2851	3.2851	2.2350		2.6782	4.2974	4.2974	2.6782
H7	2.2288	1.0681	2.1735	3.3424	3.3533	2.6782		2.6442	4.3310	4.3467
H8	3.2982	2.1781	1.0705	2.2718	3.3220	4.2974	2.6442		2.7068	4.3310
H9	3.2982	3.3220	2.2718	1.0705	2.1781	4.2974	4.3310	2.7068		2.6442
H10	2.2288	3.3533	3.3424	2.1735	1.0681	2.6782	4.3467	4.3310	2.6442

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	107.757	C1	C2	H7	125.408
C1	C5	C4	107.757	C1	C5	H10	125.408
C2	C1	C5	108.407	C2	C1	H6	125.796
C2	C3	C4	108.040	C2	C3	H8	127.109
C3	C2	H7	126.835	C3	C4	C5	108.040
C3	C4	H9	124.851	C4	C3	H8	124.851
C4	C5	H10	126.835	C5	C1	H6	125.796
C5	C4	H9	127.109

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.008
2	C	-0.202
3	C	-0.054
4	C	-0.054
5	C	-0.202
6	H	0.107
7	H	0.092
8	H	0.107
9	H	0.107
10	H	0.092

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	-0.157	0.157
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.697	0.000	0.000
y	0.000	-27.904	0.000
z	0.000	0.000	-25.775

Traceless
	x	y	z
x	-6.857	0.000	0.000
y	0.000	1.832	0.000
z	0.000	0.000	5.026

Polar
3z²-r²	10.051
x²-y²	-5.793
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	4.926	0.000	0.000
y	0.000	7.994	0.000
z	0.000	0.000	8.969

<r²> (average value of r²) Å²

<r²>	87.412
(<r²>)^1/2	9.349

Conformer 2 (C2V)

Jump to S1C1

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-192.263849
Energy at 298.15K
HF Energy	-192.263849
Nuclear repulsion energy	149.594346

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3389	3072	0.13
2	A₁	3380	3063	16.11
3	A₁	3353	3039	0.60
4	A₁	1714	1553	0.02
5	A₁	1547	1402	0.31
6	A₁	1220	1106	0.40
7	A₁	1129	1023	8.07
8	A₁	1076	976	3.35
9	A₁	896	812	0.35
10	A₂	1048	950	0.00
11	A₂	827	750	0.00
12	A₂	564	511	0.00
13	B₁	929	842	14.37
14	B₁	803	728	19.80
15	B₁	715	648	104.34
16	B₁	524	475	7.51
17	B₂	3365	3050	38.23
18	B₂	3354	3040	6.26
19	B₂	1503	1363	45.76
20	B₂	1410	1278	0.01
21	B₂	1266	1148	12.27
22	B₂	1013	918	0.84
23	B₂	922	836	0.01
24	B₂	2223i	2015i	2036.11

Unscaled Zero Point Vibrational Energy (zpe) 16862.1 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 15283.8 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/Def2TZVPP

A	B	C
0.31431	0.28592	0.14972

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	1.220
C2	1.119	0.392
C3	0.667	-1.001
C4	-0.667	-1.001
C5	-1.119	0.392
H6	0.000	2.288
H7	2.142	0.706
H8	1.308	-1.856
H9	-1.308	-1.856
H10	-2.142	0.706

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10
C1		1.3920	2.3191	2.3191	1.3920	1.0680	2.2031	3.3427	3.3427	2.2031
C2	1.3920		1.4645	2.2649	2.2378	2.2016	1.0707	2.2561	3.3080	3.2764
C3	2.3191	1.4645		1.3338	2.2649	3.3561	2.2567	1.0686	2.1518	3.2875
C4	2.3191	2.2649	1.3338		1.4645	3.3561	3.2875	2.1518	1.0686	2.2567
C5	1.3920	2.2378	2.2649	1.4645		2.2016	3.2764	3.3080	2.2561	1.0707
H6	1.0680	2.2016	3.3561	3.3561	2.2016		2.6630	4.3458	4.3458	2.6630
H7	2.2031	1.0707	2.2567	3.2875	3.2764	2.6630		2.6952	4.2977	4.2848
H8	3.3427	2.2561	1.0686	2.1518	3.3080	4.3458	2.6952		2.6154	4.2977
H9	3.3427	3.3080	2.1518	1.0686	2.2561	4.3458	4.2977	2.6154		2.6952
H10	2.2031	3.2764	3.2875	2.2567	1.0707	2.6630	4.2848	4.2977	2.6952

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	108.531	C1	C2	H7	126.417
C1	C5	C4	108.531	C1	C5	H10	126.417
C2	C1	C5	106.988	C2	C1	H6	126.506
C2	C3	C4	107.975	C2	C3	H8	125.180
C3	C2	H7	125.052	C3	C4	C5	107.975
C3	C4	H9	126.845	C4	C3	H8	126.845
C4	C5	H10	125.052	C5	C1	H6	126.506
C5	C4	H9	125.180

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.228
2	C	-0.001
3	C	-0.137
4	C	-0.137
5	C	-0.001
6	H	0.092
7	H	0.109
8	H	0.098
9	H	0.098
10	H	0.109

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	-0.030	0.030
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.743	0.000	0.000
y	0.000	-25.710	0.000
z	0.000	0.000	-27.921

Traceless
	x	y	z
x	-6.927	0.000	0.000
y	0.000	5.122	0.000
z	0.000	0.000	1.805

Polar
3z²-r²	3.611
x²-y²	-8.033
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	4.940	0.000	0.000
y	0.000	10.443	0.000
z	0.000	0.000	8.021

<r²> (average value of r²) Å²

<r²>	87.282
(<r²>)^1/2	9.343

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

using model chemistry: HF/Def2TZVPP

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/Def2TZVPP

States and conformations

Conformer 1 (D5H)

Conformer 2 (C2V)

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