CCCBDB calculation results Page

using model chemistry: BLYP/6-31G*

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 BLYP/6-31G*

Rotational Constants (cm^-1) from geometry optimized at BLYP/6-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at BLYP/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2V)

Jump to S1C1

Energy calculated at BLYP/6-31G*

	hartrees
Energy at 0K	-193.365679
Energy at 298.15K
HF Energy	-193.365679
Nuclear repulsion energy	147.504004

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 BLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3178	3152	0.08
2	A₁	3171	3145	19.63
3	A₁	3138	3112	2.23
4	A₁	1537	1524	0.02
5	A₁	1418	1406	2.46
6	A₁	1119	1110	0.00
7	A₁	1064	1055	7.78
8	A₁	1016	1008	8.60
9	A₁	822	816	0.26
10	A₂	857	850	0.00
11	A₂	793	786	0.00
12	A₂	512	508	0.00
13	B₁	844	837	5.28
14	B₁	693	687	6.49
15	B₁	662	656	59.09
16	B₁	477	473	8.68
17	B₂	3155	3129	25.37
18	B₂	3139	3114	13.00
19	B₂	1378	1366	31.48
20	B₂	1273	1262	0.00
21	B₂	1194	1185	1.79
22	B₂	958	950	0.79
23	B₂	898	891	2.05
24	B₂	50i	50i	7.13

Unscaled Zero Point Vibrational Energy (zpe) 16621.1 cm^-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 16486.5 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 BLYP/6-31G*

A	B	C
0.30477	0.27932	0.14575

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

Geometric Data calculated at BLYP/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	1.234
C2	1.136	0.398
C3	0.685	-1.015
C4	-0.685	-1.015
C5	-1.136	0.398
H6	0.000	2.324
H7	2.179	0.722
H8	1.349	-1.881
H9	-1.349	-1.881
H10	-2.179	0.722

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10
C1		1.4108	2.3514	2.3514	1.4108	1.0896	2.2379	3.3943	3.3943	2.2379
C2	1.4108		1.4831	2.3047	2.2719	2.2362	1.0919	2.2883	3.3710	3.3304
C3	2.3514	1.4831		1.3697	2.3047	3.4085	2.2912	1.0907	2.2100	3.3492
C4	2.3514	2.3047	1.3697		1.4831	3.4085	3.3492	2.2100	1.0907	2.2912
C5	1.4108	2.2719	2.3047	1.4831		2.2362	3.3304	3.3710	2.2883	1.0919
H6	1.0896	2.2362	3.4085	3.4085	2.2362		2.7040	4.4155	4.4155	2.7040
H7	2.2379	1.0919	2.2912	3.3492	3.3304	2.7040		2.7320	4.3836	4.3571
H8	3.3943	2.2883	1.0907	2.2100	3.3710	4.4155	2.7320		2.6972	4.3836
H9	3.3943	3.3710	2.2100	1.0907	2.2883	4.4155	4.3836	2.6972		2.7320
H10	2.2379	3.3304	3.3492	2.2912	1.0919	2.7040	4.3571	4.3836	2.7320

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	108.662	C1	C2	H7	126.344
C1	C5	C4	108.662	C1	C5	H10	126.344
C2	C1	C5	107.261	C2	C1	H6	126.370
C2	C3	C4	107.707	C2	C3	H8	124.809
C3	C2	H7	124.994	C3	C4	C5	107.707
C3	C4	H9	127.484	C4	C3	H8	127.484
C4	C5	H10	124.994	C5	C1	H6	126.370
C5	C4	H9	124.809

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.116
2	C	-0.095
3	C	-0.111
4	C	-0.111
5	C	-0.095
6	H	0.100
7	H	0.111
8	H	0.103
9	H	0.103
10	H	0.111

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	0.063	0.063
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.179	0.000	0.000
y	0.000	-25.727	0.000
z	0.000	0.000	-27.469

Traceless
	x	y	z
x	-5.582	0.000	0.000
y	0.000	4.097	0.000
z	0.000	0.000	1.484

Polar
3z²-r²	2.969
x²-y²	-6.453
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	2.727	0.000	0.000
y	0.000	8.937	0.000
z	0.000	0.000	8.183

<r²> (average value of r²) Å²

<r²>	88.809
(<r²>)^1/2	9.424

	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: BLYP/6-31G*

States and conformations

Conformer 1 (D5H)

Conformer 2 (C2V)

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