CCCBDB calculation results Page

using model chemistry: B3PW91/6-311G*

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 B3PW91/6-311G*

Rotational Constants (cm^-1) from geometry optimized at B3PW91/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3PW91/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2V)

Jump to S1C1

Energy calculated at B3PW91/6-311G*

	hartrees
Energy at 0K	-193.426026
Energy at 298.15K
HF Energy	-193.426026
Nuclear repulsion energy	148.945635

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 B3PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3251	3130	0.05
2	A₁	3242	3121	15.10
3	A₁	3212	3092	1.30
4	A₁	1586	1527	0.01
5	A₁	1464	1410	1.88
6	A₁	1150	1107	0.01
7	A₁	1087	1046	10.08
8	A₁	1045	1006	13.37
9	A₁	845	813	0.28
10	A₂	893	860	0.00
11	A₂	810	780	0.00
12	A₂	524	505	0.00
13	B₁	869	836	7.85
14	B₁	710	684	3.15
15	B₁	674	649	115.47
16	B₁	485	467	13.33
17	B₂	3227	3106	26.42
18	B₂	3213	3093	7.49
19	B₂	1404	1351	43.87
20	B₂	1294	1246	0.00
21	B₂	1221	1175	1.88
22	B₂	973	936	0.04
23	B₂	925	890	3.55
24	B₂	26i	25i	5.72

Unscaled Zero Point Vibrational Energy (zpe) 17037.5 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 16402.0 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 B3PW91/6-311G*

A	B	C
0.31104	0.28471	0.14865

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

Geometric Data calculated at B3PW91/6-311G*

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	1.222
C2	1.122	0.392
C3	0.678	-1.004
C4	-0.678	-1.004
C5	-1.122	0.392
H6	0.000	2.304
H7	2.157	0.716
H8	1.333	-1.866
H9	-1.333	-1.866
H10	-2.157	0.716

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10
C1		1.3955	2.3272	2.3272	1.3955	1.0813	2.2154	3.3634	3.3634	2.2154
C2	1.3955		1.4651	2.2780	2.2438	2.2162	1.0841	2.2678	3.3354	3.2945
C3	2.3272	1.4651		1.3561	2.2780	3.3764	2.2679	1.0823	2.1878	3.3155
C4	2.3272	2.2780	1.3561		1.4651	3.3764	3.3155	2.1878	1.0823	2.2679
C5	1.3955	2.2438	2.2780	1.4651		2.2162	3.2945	3.3354	2.2678	1.0841
H6	1.0813	2.2162	3.3764	3.3764	2.2162		2.6783	4.3771	4.3771	2.6783
H7	2.2154	1.0841	2.2679	3.3155	3.2945	2.6783		2.7094	4.3405	4.3134
H8	3.3634	2.2678	1.0823	2.1878	3.3354	4.3771	2.7094		2.6659	4.3405
H9	3.3634	3.3354	2.1878	1.0823	2.2678	4.3771	4.3405	2.6659		2.7094
H10	2.2154	3.2945	3.3155	2.2679	1.0841	2.6783	4.3134	4.3405	2.7094

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	108.859	C1	C2	H7	126.159
C1	C5	C4	108.859	C1	C5	H10	126.159
C2	C1	C5	107.012	C2	C1	H6	126.494
C2	C3	C4	107.635	C2	C3	H8	125.127
C3	C2	H7	124.982	C3	C4	C5	107.635
C3	C4	H9	127.238	C4	C3	H8	127.238
C4	C5	H10	124.982	C5	C1	H6	126.494
C5	C4	H9	125.127

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.251
2	C	-0.169
3	C	-0.221
4	C	-0.221
5	C	-0.169
6	H	0.201
7	H	0.211
8	H	0.205
9	H	0.205
10	H	0.211

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	0.042	0.042
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.300	0.000	0.000
y	0.000	-25.222	0.000
z	0.000	0.000	-27.179

Traceless
	x	y	z
x	-7.100	0.000	0.000
y	0.000	5.018	0.000
z	0.000	0.000	2.082

Polar
3z²-r²	4.164
x²-y²	-8.079
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	3.541	0.000	0.000
y	0.000	9.066	0.000
z	0.000	0.000	8.211

<r²> (average value of r²) Å²

<r²>	87.518
(<r²>)^1/2	9.355

	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: B3PW91/6-311G*

States and conformations

Conformer 1 (D5H)

Conformer 2 (C2V)

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