CCCBDB calculation results Page

using model chemistry: HSEh1PBE/TZVP

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 HSEh1PBE/TZVP

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/TZVP
See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/TZVP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2V)

Jump to S1C1

Energy calculated at HSEh1PBE/TZVP

	hartrees
Energy at 0K	-193.303703
Energy at 298.15K
HF Energy	-193.303703
Nuclear repulsion energy	149.256437

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 HSEh1PBE/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3270	3139	0.11
2	A₁	3262	3132	4.69
3	A₁	3229	3100	0.92
4	A₁	1591	1527	0.02
5	A₁	1465	1407	2.14
6	A₁	1152	1106	0.01
7	A₁	1091	1047	11.17
8	A₁	1047	1005	14.05
9	A₁	849	815	0.28
10	A₂	907	870	0.00
11	A₂	817	784	0.00
12	A₂	522	501	0.00
13	B₁	877	842	8.45
14	B₁	723	695	0.39
15	B₁	681	654	117.34
16	B₁	484	465	11.86
17	B₂	3245	3115	10.48
18	B₂	3230	3101	6.29
19	B₂	1405	1349	45.79
20	B₂	1298	1247	0.01
21	B₂	1221	1173	1.65
22	B₂	975	936	0.06
23	B₂	928	891	3.46
24	B₂	16i	15i	4.79

Unscaled Zero Point Vibrational Energy (zpe) 17126.6 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 16443.3 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 HSEh1PBE/TZVP

A	B	C
0.31232	0.28593	0.14927

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

Geometric Data calculated at HSEh1PBE/TZVP

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	1.220
C2	1.120	0.392
C3	0.676	-1.002
C4	-0.676	-1.002
C5	-1.120	0.392
H6	0.000	2.299
H7	2.153	0.714
H8	1.330	-1.862
H9	-1.330	-1.862
H10	-2.153	0.714

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10
C1		1.3926	2.3221	2.3221	1.3926	1.0793	2.2113	3.3563	3.3563	2.2113
C2	1.3926		1.4621	2.2731	2.2393	2.2117	1.0822	2.2632	3.3286	3.2882
C3	2.3221	1.4621		1.3528	2.2731	3.3693	2.2635	1.0804	2.1832	3.3087
C4	2.3221	2.2731	1.3528		1.4621	3.3693	3.3087	2.1832	1.0804	2.2635
C5	1.3926	2.2393	2.2731	1.4621		2.2117	3.2882	3.3286	2.2632	1.0822
H6	1.0793	2.2117	3.3693	3.3693	2.2117		2.6733	4.3683	4.3683	2.6733
H7	2.2113	1.0822	2.2635	3.3087	3.2882	2.6733		2.7039	4.3320	4.3055
H8	3.3563	2.2632	1.0804	2.1832	3.3286	4.3683	2.7039		2.6606	4.3320
H9	3.3563	3.3286	2.1832	1.0804	2.2632	4.3683	4.3320	2.6606		2.7039
H10	2.2113	3.2882	3.3087	2.2635	1.0822	2.6733	4.3055	4.3320	2.7039

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	108.840	C1	C2	H7	126.182
C1	C5	C4	108.840	C1	C5	H10	126.182
C2	C1	C5	107.027	C2	C1	H6	126.487
C2	C3	C4	107.646	C2	C3	H8	125.106
C3	C2	H7	124.978	C3	C4	C5	107.646
C3	C4	H9	127.248	C4	C3	H8	127.248
C4	C5	H10	124.978	C5	C1	H6	126.487
C5	C4	H9	125.106

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.220
2	C	-0.065
3	C	-0.161
4	C	-0.161
5	C	-0.065
6	H	0.131
7	H	0.137
8	H	0.133
9	H	0.133
10	H	0.137

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	0.038	0.038
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.452	0.000	0.000
y	0.000	-25.540	0.000
z	0.000	0.000	-27.630

Traceless
	x	y	z
x	-6.867	0.000	0.000
y	0.000	5.001	0.000
z	0.000	0.000	1.866

Polar
3z²-r²	3.732
x²-y²	-7.912
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	4.706	0.000	0.000
y	0.000	9.422	0.000
z	0.000	0.000	8.519

<r²> (average value of r²) Å²

<r²>	87.420
(<r²>)^1/2	9.350

	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: HSEh1PBE/TZVP

States and conformations

Conformer 1 (D5H)

Conformer 2 (C2V)

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