CCCBDB calculation results Page

using model chemistry: HSEh1PBE/aug-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/aug-cc-pVDZ

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

Geometric Data calculated at HSEh1PBE/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2V)

Jump to S1C1

Energy calculated at HSEh1PBE/aug-cc-pVDZ

	hartrees
Energy at 0K	-193.265433
Energy at 298.15K	-193.269366
HF Energy	-193.265433
Nuclear repulsion energy	148.580144

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3275	3151	0.15
2	A₁	3267	3143	5.52
3	A₁	3232	3110	0.94
4	A₁	1583	1524	0.15
5	A₁	1463	1408	3.35
6	A₁	1147	1104	0.03
7	A₁	1078	1037	7.65
8	A₁	1041	1002	13.97
9	A₁	836	804	0.33
10	A₂	889	856	0.00
11	A₂	806	776	0.00
12	A₂	521	501	0.00
13	B₁	862	829	7.67
14	B₁	712	685	1.33
15	B₁	672	647	113.33
16	B₁	482	464	11.24
17	B₂	3249	3126	11.81
18	B₂	3233	3111	6.86
19	B₂	1386	1334	40.76
20	B₂	1269	1221	0.01
21	B₂	1205	1159	1.50
22	B₂	971	935	0.01
23	B₂	917	883	3.85
24	B₂	31	30	4.81

Unscaled Zero Point Vibrational Energy (zpe) 17062.9 cm^-1
Scaled (by 0.9622) Zero Point Vibrational Energy (zpe) 16417.9 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/aug-cc-pVDZ

A	B	C
0.30930	0.28370	0.14798

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

Geometric Data calculated at HSEh1PBE/aug-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	2.311
H7	2.164	0.717
H8	1.338	-1.871
H9	-1.338	-1.871
H10	-2.164	0.717

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10
C1		1.3992	2.3314	2.3314	1.3992	1.0862	2.2231	3.3728	3.3728	2.2231
C2	1.3992		1.4662	2.2825	2.2490	2.2241	1.0895	2.2736	3.3445	3.3048
C3	2.3314	1.4662		1.3606	2.2825	3.3852	2.2734	1.0874	2.1959	3.3254
C4	2.3314	2.2825	1.3606		1.4662	3.3852	3.3254	2.1959	1.0874	2.2734
C5	1.3992	2.2490	2.2825	1.4662		2.2241	3.3048	3.3445	2.2736	1.0895
H6	1.0862	2.2241	3.3852	3.3852	2.2241		2.6880	4.3911	4.3911	2.6880
H7	2.2231	1.0895	2.2734	3.3254	3.3048	2.6880		2.7173	4.3547	4.3287
H8	3.3728	2.2736	1.0874	2.1959	3.3445	4.3911	2.7173		2.6751	4.3547
H9	3.3728	3.3445	2.1959	1.0874	2.2736	4.3911	4.3547	2.6751		2.7173
H10	2.2231	3.3048	3.3254	2.2734	1.0895	2.6880	4.3287	4.3547	2.7173

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	108.885	C1	C2	H7	126.130
C1	C5	C4	108.885	C1	C5	H10	126.130
C2	C1	C5	106.961	C2	C1	H6	126.520
C2	C3	C4	107.634	C2	C3	H8	125.177
C3	C2	H7	124.985	C3	C4	C5	107.634
C3	C4	H9	127.189	C4	C3	H8	127.189
C4	C5	H10	124.985	C5	C1	H6	126.520
C5	C4	H9	125.177

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.429
2	C	0.407
3	C	0.411
4	C	0.411
5	C	0.407
6	H	-0.421
7	H	-0.407
8	H	-0.416
9	H	-0.416
10	H	-0.407

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	0.037	0.037
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.567	0.000	0.000
y	0.000	-25.728	0.000
z	0.000	0.000	-27.875

Traceless
	x	y	z
x	-6.765	0.000	0.000
y	0.000	4.993	0.000
z	0.000	0.000	1.772

Polar
3z²-r²	3.543
x²-y²	-7.839
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	5.829	0.000	0.000
y	0.000	10.026	0.000
z	0.000	0.000	9.425

<r²> (average value of r²) Å²

<r²>	88.166
(<r²>)^1/2	9.390

	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/aug-cc-pVDZ

States and conformations

Conformer 1 (D5H)

Conformer 2 (C2V)

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