CCCBDB calculation results Page

using model chemistry: PBE1PBE/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 PBE1PBE/aug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/aug-cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBE1PBE/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2V)

Jump to S1C1

Energy calculated at PBE1PBE/aug-cc-pVDZ

	hartrees
Energy at 0K	-193.249993
Energy at 298.15K
HF Energy	-193.249993
Nuclear repulsion energy	148.588592

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 PBE1PBE/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3276	3150	0.02
2	A₁	3268	3142	5.08
3	A₁	3234	3109	0.86
4	A₁	1586	1525	0.12
5	A₁	1465	1409	3.29
6	A₁	1149	1104	0.03
7	A₁	1078	1037	7.66
8	A₁	1043	1003	14.01
9	A₁	835	803	0.33
10	A₂	889	855	0.00
11	A₂	807	776	0.00
12	A₂	521	501	0.00
13	B₁	861	828	7.50
14	B₁	712	684	1.39
15	B₁	673	647	113.65
16	B₁	482	463	11.19
17	B₂	3250	3126	11.06
18	B₂	3235	3111	6.50
19	B₂	1387	1334	41.22
20	B₂	1269	1220	0.01
21	B₂	1205	1159	1.54
22	B₂	973	935	0.02
23	B₂	918	883	3.91
24	B₂	30i	29i	4.91

Unscaled Zero Point Vibrational Energy (zpe) 17041.6 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 16387.2 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 PBE1PBE/aug-cc-pVDZ

A	B	C
0.30937	0.28372	0.14800

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

Geometric Data calculated at PBE1PBE/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		1.3991	2.3314	2.3314	1.3991	1.0863	2.2231	3.3728	3.3728	2.2231
C2	1.3991		1.4661	2.2822	2.2486	2.2241	1.0896	2.2736	3.3444	3.3046
C3	2.3314	1.4661		1.3605	2.2822	3.3853	2.2734	1.0875	2.1960	3.3253
C4	2.3314	2.2822	1.3605		1.4661	3.3853	3.3253	2.1960	1.0875	2.2734
C5	1.3991	2.2486	2.2822	1.4661		2.2241	3.3046	3.3444	2.2736	1.0896
H6	1.0863	2.2241	3.3853	3.3853	2.2241		2.6880	4.3913	4.3913	2.6880
H7	2.2231	1.0896	2.2734	3.3253	3.3046	2.6880		2.7173	4.3548	4.3287
H8	3.3728	2.2736	1.0875	2.1960	3.3444	4.3913	2.7173		2.6753	4.3548
H9	3.3728	3.3444	2.1960	1.0875	2.2736	4.3913	4.3548	2.6753		2.7173
H10	2.2231	3.3046	3.3253	2.2734	1.0896	2.6880	4.3287	4.3548	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	108.896	C1	C2	H7	126.126
C1	C5	C4	108.896	C1	C5	H10	126.126
C2	C1	C5	106.949	C2	C1	H6	126.526
C2	C3	C4	107.630	C2	C3	H8	125.179
C3	C2	H7	124.978	C3	C4	C5	107.630
C3	C4	H9	127.191	C4	C3	H8	127.191
C4	C5	H10	124.978	C5	C1	H6	126.526
C5	C4	H9	125.179

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.417
2	C	0.394
3	C	0.398
4	C	0.398
5	C	0.394
6	H	-0.408
7	H	-0.394
8	H	-0.403
9	H	-0.403
10	H	-0.394

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	0.039	0.039
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.579	0.000	0.000
y	0.000	-25.695	0.000
z	0.000	0.000	-27.837

Traceless
	x	y	z
x	-6.812	0.000	0.000
y	0.000	5.013	0.000
z	0.000	0.000	1.800

Polar
3z²-r²	3.599
x²-y²	-7.883
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	5.807	0.000	0.000
y	0.000	10.003	0.000
z	0.000	0.000	9.399

<r²> (average value of r²) Å²

<r²>	88.147
(<r²>)^1/2	9.389

	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: PBE1PBE/aug-cc-pVDZ

States and conformations

Conformer 1 (D5H)

Conformer 2 (C2V)

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