CCCBDB calculation results Page

using model chemistry: PBEPBE/3-21G

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 PBEPBE/3-21G

Rotational Constants (cm^-1) from geometry optimized at PBEPBE/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBE/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2V)

Jump to S1C1

Energy calculated at PBEPBE/3-21G

	hartrees
Energy at 0K	-192.136583
Energy at 298.15K
HF Energy	-192.136583
Nuclear repulsion energy	147.129904

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 PBEPBE/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3217	3188	0.03
2	A₁	3205	3176	5.93
3	A₁	3171	3142	1.20
4	A₁	1517	1503	0.58
5	A₁	1390	1377	0.54
6	A₁	1128	1118	0.09
7	A₁	1066	1056	10.47
8	A₁	1006	997	11.57
9	A₁	851	844	0.21
10	A₂	875	867	0.00
11	A₂	787	780	0.00
12	A₂	514	509	0.00
13	B₁	857	849	7.69
14	B₁	700	693	0.28
15	B₁	661	655	123.37
16	B₁	485	480	15.57
17	B₂	3188	3159	9.06
18	B₂	3172	3143	5.25
19	B₂	1359	1347	43.32
20	B₂	1283	1272	0.00
21	B₂	1192	1181	1.36
22	B₂	958	949	1.65
23	B₂	894	886	1.05
24	B₂	73i	72i	9.20

Unscaled Zero Point Vibrational Energy (zpe) 16701.8 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 16549.8 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 PBEPBE/3-21G

A	B	C
0.30301	0.27766	0.14489

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

Geometric Data calculated at PBEPBE/3-21G

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	1.237
C2	1.138	0.400
C3	0.686	-1.019
C4	-0.686	-1.019
C5	-1.138	0.400
H6	0.000	2.323
H7	2.179	0.723
H8	1.348	-1.881
H9	-1.348	-1.881
H10	-2.179	0.723

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10
C1		1.4127	2.3573	2.3573	1.4127	1.0866	2.2384	3.3971	3.3971	2.2384
C2	1.4127		1.4885	2.3111	2.2764	2.2350	1.0896	2.2909	3.3745	3.3326
C3	2.3573	1.4885		1.3729	2.3111	3.4115	2.2935	1.0876	2.2102	3.3530
C4	2.3573	2.3111	1.3729		1.4885	3.4115	3.3530	2.2102	1.0876	2.2935
C5	1.4127	2.2764	2.3111	1.4885		2.2350	3.3326	3.3745	2.2909	1.0896
H6	1.0866	2.2350	3.4115	3.4115	2.2350		2.7032	4.4156	4.4156	2.7032
H7	2.2384	1.0896	2.2935	3.3530	3.3326	2.7032		2.7337	4.3845	4.3574
H8	3.3971	2.2909	1.0876	2.2102	3.3745	4.4156	2.7337		2.6968	4.3845
H9	3.3971	3.3745	2.2102	1.0876	2.2909	4.4156	4.3845	2.6968		2.7337
H10	2.2384	3.3326	3.3530	2.2935	1.0896	2.7032	4.3574	4.3845	2.7337

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	108.656	C1	C2	H7	126.415
C1	C5	C4	108.656	C1	C5	H10	126.415
C2	C1	C5	107.353	C2	C1	H6	126.323
C2	C3	C4	107.668	C2	C3	H8	124.840
C3	C2	H7	124.930	C3	C4	C5	107.668
C3	C4	H9	127.492	C4	C3	H8	127.492
C4	C5	H10	124.930	C5	C1	H6	126.323
C5	C4	H9	124.840

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.219
2	C	-0.176
3	C	-0.205
4	C	-0.205
5	C	-0.176
6	H	0.192
7	H	0.201
8	H	0.194
9	H	0.194
10	H	0.201

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	0.072	0.072
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.634	0.000	0.000
y	0.000	-25.021	0.000
z	0.000	0.000	-26.802

Traceless
	x	y	z
x	-7.722	0.000	0.000
y	0.000	5.197	0.000
z	0.000	0.000	2.525

Polar
3z²-r²	5.051
x²-y²	-8.613
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	2.083	0.000	0.000
y	0.000	8.444	0.000
z	0.000	0.000	7.643

<r²> (average value of r²) Å²

<r²>	89.187
(<r²>)^1/2	9.444

	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: PBEPBE/3-21G

States and conformations

Conformer 1 (D5H)

Conformer 2 (C2V)

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