CCCBDB calculation results Page

using model chemistry: HSEh1PBE/cc-pVDZ

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/cc-pVDZ

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

Geometric Data calculated at HSEh1PBE/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2V)

Jump to S1C1

Energy calculated at HSEh1PBE/cc-pVDZ

	hartrees
Energy at 0K	-193.257812
Energy at 298.15K	-193.261792
HF Energy	-193.257812
Nuclear repulsion energy	148.612820

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3280	3155	0.17
2	A₁	3272	3147	5.86
3	A₁	3235	3112	1.14
4	A₁	1600	1539	0.03
5	A₁	1476	1420	2.09
6	A₁	1150	1107	0.02
7	A₁	1078	1037	9.12
8	A₁	1043	1003	12.22
9	A₁	837	805	0.35
10	A₂	913	878	0.00
11	A₂	822	791	0.00
12	A₂	526	506	0.00
13	B₁	885	852	6.48
14	B₁	724	697	0.34
15	B₁	684	658	84.36
16	B₁	489	470	9.98
17	B₂	3253	3129	11.14
18	B₂	3236	3113	7.48
19	B₂	1397	1344	43.22
20	B₂	1275	1227	0.01
21	B₂	1207	1161	1.60
22	B₂	972	935	0.04
23	B₂	918	883	3.24
24	B₂	39	38	3.52

Unscaled Zero Point Vibrational Energy (zpe) 17155.3 cm^-1
Scaled (by 0.9619) Zero Point Vibrational Energy (zpe) 16501.7 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/cc-pVDZ

A	B	C
0.30963	0.28375	0.14806

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

Geometric Data calculated at HSEh1PBE/cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	1.225
C2	1.124	0.392
C3	0.680	-1.005
C4	-0.680	-1.005
C5	-1.124	0.392
H6	0.000	2.312
H7	2.165	0.717
H8	1.338	-1.872
H9	-1.338	-1.872
H10	-2.165	0.717

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10
C1		1.3984	2.3309	2.3309	1.3984	1.0873	2.2235	3.3732	3.3732	2.2235
C2	1.3984		1.4659	2.2812	2.2471	2.2245	1.0908	2.2740	3.3446	3.3044
C3	2.3309	1.4659		1.3595	2.2812	3.3859	2.2739	1.0886	2.1964	3.3252
C4	2.3309	2.2812	1.3595		1.4659	3.3859	3.3252	2.1964	1.0886	2.2739
C5	1.3984	2.2471	2.2812	1.4659		2.2245	3.3044	3.3446	2.2740	1.0908
H6	1.0873	2.2245	3.3859	3.3859	2.2245		2.6889	4.3925	4.3925	2.6889
H7	2.2235	1.0908	2.2739	3.3252	3.3044	2.6889		2.7175	4.3559	4.3296
H8	3.3732	2.2740	1.0886	2.1964	3.3446	4.3925	2.7175		2.6767	4.3559
H9	3.3732	3.3446	2.1964	1.0886	2.2740	4.3925	4.3559	2.6767		2.7175
H10	2.2235	3.3044	3.3252	2.2739	1.0908	2.6889	4.3296	4.3559	2.7175

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	108.914	C1	C2	H7	126.130
C1	C5	C4	108.914	C1	C5	H10	126.130
C2	C1	C5	106.924	C2	C1	H6	126.538
C2	C3	C4	107.624	C2	C3	H8	125.147
C3	C2	H7	124.955	C3	C4	C5	107.624
C3	C4	H9	127.229	C4	C3	H8	127.229
C4	C5	H10	124.955	C5	C1	H6	126.538
C5	C4	H9	125.147

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.034
2	C	0.016
3	C	-0.016
4	C	-0.016
5	C	0.016
6	H	-0.001
7	H	0.013
8	H	0.004
9	H	0.004
10	H	0.013

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	0.032	0.032
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.843	0.000	0.000
y	0.000	-25.483	0.000
z	0.000	0.000	-27.443

Traceless
	x	y	z
x	-6.380	0.000	0.000
y	0.000	4.660	0.000
z	0.000	0.000	1.719

Polar
3z²-r²	3.439
x²-y²	-7.360
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	3.178	0.000	0.000
y	0.000	9.123	0.000
z	0.000	0.000	8.276

<r²> (average value of r²) Å²

<r²>	87.849
(<r²>)^1/2	9.373

	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/cc-pVDZ

States and conformations

Conformer 1 (D5H)

Conformer 2 (C2V)

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