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 wB97X-D/TZVP

	hartrees
Energy at 0K	-193.453816
Energy at 298.15K	-193.457937
HF Energy	-193.453816
Nuclear repulsion energy	149.292286

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 wB97X-D/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3275	3128	0.21
2	A₁	3247	3100	16.91
3	A₁	3240	3094	1.07
4	A₁	1516	1448	17.36
5	A₁	1396	1333	34.07
6	A₁	1151	1099	0.03
7	A₁	1063	1015	0.28
8	A₁	950	907	0.93
9	A₁	852	814	0.40
10	A₂	913	872	0.00
11	A₂	728	696	0.00
12	A₂	520	496	0.00
13	B₁	902	862	3.69
14	B₁	818	781	6.21
15	B₁	683	652	118.60
16	B₁	497	475	12.93
17	B₂	3268	3121	5.44
18	B₂	3234	3089	1.28
19	B₂	1551	1482	0.99
20	B₂	1297	1238	0.04
21	B₂	1221	1166	0.23
22	B₂	1076	1027	20.18
23	B₂	929	887	4.67
24	B₂	106	101	4.41

Unscaled Zero Point Vibrational Energy (zpe) 17215.8 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 16441.1 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 wB97X-D/TZVP

A	B	C
0.31265	0.28586	0.14933

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

Geometric Data calculated at wB97X-D/TZVP

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	1.186
C2	1.165	0.350
C3	0.737	-0.943
C4	-0.737	-0.943
C5	-1.165	0.350
H6	0.000	2.268
H7	2.186	0.698
H8	1.352	-1.832
H9	-1.352	-1.832
H10	-2.186	0.698

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10
C1		1.4344	2.2532	2.2532	1.4344	1.0819	2.2396	3.3071	3.3071	2.2396
C2	1.4344		1.3622	2.2997	2.3305	2.2445	1.0783	2.1897	3.3310	3.3691
C3	2.2532	1.3622		1.4731	2.2997	3.2947	2.1896	1.0809	2.2696	3.3517
C4	2.2532	2.2997	1.4731		1.3622	3.2947	3.3517	2.2696	1.0809	2.1896
C5	1.4344	2.3305	2.2997	1.3622		2.2445	3.3691	3.3310	2.1897	1.0783
H6	1.0819	2.2445	3.2947	3.2947	2.2445		2.6912	4.3172	4.3172	2.6912
H7	2.2396	1.0783	2.1896	3.3517	3.3691	2.6912		2.6639	4.3492	4.3715
H8	3.3071	2.1897	1.0809	2.2696	3.3310	4.3172	2.6639		2.7037	4.3492
H9	3.3071	3.3310	2.2696	1.0809	2.1897	4.3172	4.3492	2.7037		2.6639
H10	2.2396	3.3691	3.3517	2.1896	1.0783	2.6912	4.3715	4.3492	2.6639

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	107.330	C1	C2	H7	125.480
C1	C5	C4	107.330	C1	C5	H10	125.480
C2	C1	C5	108.653	C2	C1	H6	125.673
C2	C3	C4	108.344	C2	C3	H8	126.959
C3	C2	H7	127.191	C3	C4	C5	108.344
C3	C4	H9	124.698	C4	C3	H8	124.698
C4	C5	H10	127.191	C5	C1	H6	125.673
C5	C4	H9	126.959

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.057
2	C	-0.212
3	C	-0.118
4	C	-0.118
5	C	-0.212
6	H	0.147
7	H	0.141
8	H	0.144
9	H	0.144
10	H	0.141

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	0.071	0.071
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.380	0.000	0.000
y	0.000	-27.590	0.000
z	0.000	0.000	-25.416

Traceless
	x	y	z
x	-6.876	0.000	0.000
y	0.000	1.808	0.000
z	0.000	0.000	5.068

Polar
3z²-r²	10.137
x²-y²	-5.790
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	4.738	0.000	0.000
y	0.000	8.448	0.000
z	0.000	0.000	9.443

<r²> (average value of r²) Å²

<r²>	87.339
(<r²>)^1/2	9.346

Conformer 2 (C2V)

Jump to S1C1

Energy calculated at wB97X-D/TZVP

	hartrees
Energy at 0K	-193.453825
Energy at 298.15K
HF Energy	-193.453825
Nuclear repulsion energy	149.288918

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 wB97X-D/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3279	3131	0.72
2	A₁	3267	3120	4.93
3	A₁	3235	3090	1.08
4	A₁	1596	1524	0.09
5	A₁	1467	1401	2.13
6	A₁	1151	1099	0.02
7	A₁	1086	1037	11.21
8	A₁	1041	994	13.82
9	A₁	853	815	0.25
10	A₂	929	887	0.00
11	A₂	816	780	0.00
12	A₂	525	501	0.00
13	B₁	884	844	9.16
14	B₁	733	700	4.38
15	B₁	682	651	113.77
16	B₁	489	467	13.95
17	B₂	3249	3103	11.81
18	B₂	3236	3090	6.69
19	B₂	1404	1341	47.23
20	B₂	1297	1239	0.01
21	B₂	1218	1163	3.28
22	B₂	967	923	0.13
23	B₂	925	883	4.80
24	B₂	66i	63i	12.47

Unscaled Zero Point Vibrational Energy (zpe) 17130.6 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 16359.8 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 wB97X-D/TZVP

A	B	C
0.31259	0.28589	0.14932

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

Geometric Data calculated at wB97X-D/TZVP

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	1.220
C2	1.118	0.392
C3	0.676	-1.002
C4	-0.676	-1.002
C5	-1.118	0.392
H6	0.000	2.298
H7	2.151	0.713
H8	1.328	-1.862
H9	-1.328	-1.862
H10	-2.151	0.713

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10
C1		1.3914	2.3224	2.3224	1.3914	1.0782	2.2094	3.3556	3.3556	2.2094
C2	1.3914		1.4618	2.2720	2.2362	2.2101	1.0815	2.2630	3.3259	3.2845
C3	2.3224	1.4618		1.3529	2.2720	3.3685	2.2616	1.0790	2.1813	3.3066
C4	2.3224	2.2720	1.3529		1.4618	3.3685	3.3066	2.1813	1.0790	2.2616
C5	1.3914	2.2362	2.2720	1.4618		2.2101	3.2845	3.3259	2.2630	1.0815
H6	1.0782	2.2101	3.3685	3.3685	2.2101		2.6714	4.3666	4.3666	2.6714
H7	2.2094	1.0815	2.2616	3.3066	3.2845	2.6714		2.7031	4.3282	4.3012
H8	3.3556	2.2630	1.0790	2.1813	3.3259	4.3666	2.7031		2.6566	4.3282
H9	3.3556	3.3259	2.1813	1.0790	2.2630	4.3666	4.3282	2.6566		2.7031
H10	2.2094	3.2845	3.3066	2.2616	1.0815	2.6714	4.3012	4.3282	2.7031

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	108.943	C1	C2	H7	126.162
C1	C5	C4	108.943	C1	C5	H10	126.162
C2	C1	C5	106.941	C2	C1	H6	126.529
C2	C3	C4	107.586	C2	C3	H8	125.247
C3	C2	H7	124.894	C3	C4	C5	107.586
C3	C4	H9	127.167	C4	C3	H8	127.167
C4	C5	H10	124.894	C5	C1	H6	126.529
C5	C4	H9	125.247

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.228
2	C	-0.075
3	C	-0.169
4	C	-0.169
5	C	-0.075
6	H	0.140
7	H	0.146
8	H	0.142
9	H	0.142
10	H	0.146

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	0.049	0.049
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.381	0.000	0.000
y	0.000	-25.418	0.000
z	0.000	0.000	-27.588

Traceless
	x	y	z
x	-6.878	0.000	0.000
y	0.000	5.067	0.000
z	0.000	0.000	1.811

Polar
3z²-r²	3.622
x²-y²	-7.963
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	4.741	0.000	0.000
y	0.000	9.457	0.000
z	0.000	0.000	8.451

<r²> (average value of r²) Å²

<r²>	87.341
(<r²>)^1/2	9.346

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

using model chemistry: wB97X-D/TZVP

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: wB97X-D/TZVP

States and conformations

Conformer 1 (D5H)

Conformer 2 (C2V)

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