CCCBDB calculation results Page

using model chemistry: PBEPBEultrafine/cc-pVTZ

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 PBEPBEultrafine/cc-pVTZ

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

Geometric Data calculated at PBEPBEultrafine/cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2V)

Jump to S1C1

Energy calculated at PBEPBEultrafine/cc-pVTZ

	hartrees
Energy at 0K	-193.268727
Energy at 298.15K
HF Energy	-193.268727
Nuclear repulsion energy	148.374679

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 PBEPBEultrafine/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3177	3155	0.09
2	A₁	3169	3147	8.22
3	A₁	3134	3113	1.35
4	A₁	1527	1516	0.01
5	A₁	1413	1403	2.55
6	A₁	1116	1108	0.03
7	A₁	1055	1047	7.70
8	A₁	1016	1009	13.83
9	A₁	819	813	0.29
10	A₂	866	860	0.00
11	A₂	794	788	0.00
12	A₂	506	503	0.00
13	B₁	850	844	5.87
14	B₁	693	688	5.31
15	B₁	653	648	90.43
16	B₁	467	463	10.75
17	B₂	3152	3130	14.20
18	B₂	3135	3114	8.58
19	B₂	1357	1348	37.73
20	B₂	1251	1242	0.00
21	B₂	1179	1171	1.85
22	B₂	952	946	0.09
23	B₂	896	889	3.85
24	B₂	57i	57i	9.81

Unscaled Zero Point Vibrational Energy (zpe) 16558.4 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 16444.1 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 PBEPBEultrafine/cc-pVTZ

A	B	C
0.30846	0.28277	0.14753

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

Geometric Data calculated at PBEPBEultrafine/cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	1.227
C2	1.126	0.393
C3	0.682	-1.007
C4	-0.682	-1.007
C5	-1.126	0.393
H6	0.000	2.313
H7	2.165	0.718
H8	1.340	-1.872
H9	-1.340	-1.872
H10	-2.165	0.718

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10
C1		1.4009	2.3359	2.3359	1.4009	1.0857	2.2243	3.3762	3.3762	2.2243
C2	1.4009		1.4692	2.2867	2.2517	2.2251	1.0890	2.2751	3.3485	3.3071
C3	2.3359	1.4692		1.3638	2.2867	3.3891	2.2753	1.0868	2.1994	3.3291
C4	2.3359	2.2867	1.3638		1.4692	3.3891	3.3291	2.1994	1.0868	2.2753
C5	1.4009	2.2517	2.2867	1.4692		2.2251	3.3071	3.3485	2.2751	1.0890
H6	1.0857	2.2251	3.3891	3.3891	2.2251		2.6891	4.3938	4.3938	2.6891
H7	2.2243	1.0890	2.2753	3.3291	3.3071	2.6891		2.7179	4.3585	4.3305
H8	3.3762	2.2751	1.0868	2.1994	3.3485	4.3938	2.7179		2.6809	4.3585
H9	3.3762	3.3485	2.1994	1.0868	2.2751	4.3938	4.3585	2.6809		2.7179
H10	2.2243	3.3071	3.3291	2.2753	1.0890	2.6891	4.3305	4.3585	2.7179

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	108.932	C1	C2	H7	126.131
C1	C5	C4	108.932	C1	C5	H10	126.131
C2	C1	C5	106.960	C2	C1	H6	126.520
C2	C3	C4	107.588	C2	C3	H8	125.110
C3	C2	H7	124.937	C3	C4	C5	107.588
C3	C4	H9	127.302	C4	C3	H8	127.302
C4	C5	H10	124.937	C5	C1	H6	126.520
C5	C4	H9	125.110

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.162
2	C	-0.052
3	C	-0.122
4	C	-0.122
5	C	-0.052
6	H	0.099
7	H	0.104
8	H	0.100
9	H	0.100
10	H	0.104

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	0.065	0.065
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.114	0.000	0.000
y	0.000	-25.896	0.000
z	0.000	0.000	-27.781

Traceless
	x	y	z
x	-6.275	0.000	0.000
y	0.000	4.551	0.000
z	0.000	0.000	1.724

Polar
3z²-r²	3.447
x²-y²	-7.217
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	4.450	0.000	0.000
y	0.000	9.703	0.000
z	0.000	0.000	9.042

<r²> (average value of r²) Å²

<r²>	88.278
(<r²>)^1/2	9.396

	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: PBEPBEultrafine/cc-pVTZ

States and conformations

Conformer 1 (D5H)

Conformer 2 (C2V)

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