CCCBDB calculation results Page

using model chemistry: B3LYP/CEP-121G*

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 B3LYP/CEP-121G*

Rotational Constants (cm^-1) from geometry optimized at B3LYP/CEP-121G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/CEP-121G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2V)

Jump to S1C1

Energy calculated at B3LYP/CEP-121G*

	hartrees
Energy at 0K	-31.186739
Energy at 298.15K
HF Energy	-31.186739
Nuclear repulsion energy	74.930282

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 B3LYP/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3224	3126	0.08
2	A₁	3217	3119	21.93
3	A₁	3187	3089	1.91
4	A₁	1551	1504	0.27
5	A₁	1432	1388	2.32
6	A₁	1126	1092	0.01
7	A₁	1068	1036	11.28
8	A₁	1020	989	10.23
9	A₁	833	807	0.30
10	A₂	923	895	0.00
11	A₂	823	798	0.00
12	A₂	524	508	0.00
13	B₁	900	872	8.66
14	B₁	728	705	0.73
15	B₁	687	666	116.75
16	B₁	491	476	10.33
17	B₂	3202	3104	31.00
18	B₂	3188	3090	11.92
19	B₂	1388	1346	37.39
20	B₂	1285	1246	0.01
21	B₂	1207	1170	1.12
22	B₂	950	921	0.16
23	B₂	905	877	2.34
24	B₂	80i	78i	2.14

Unscaled Zero Point Vibrational Energy (zpe) 16888.1 cm^-1
Scaled (by 0.9694) Zero Point Vibrational Energy (zpe) 16371.4 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 B3LYP/CEP-121G*

A	B	C
0.30495	0.27906	0.14572

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

Geometric Data calculated at B3LYP/CEP-121G*

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	1.235
C2	1.134	0.397
C3	0.685	-1.015
C4	-0.685	-1.015
C5	-1.134	0.397
H6	0.000	2.320
H7	2.173	0.721
H8	1.342	-1.879
H9	-1.342	-1.879
H10	-2.173	0.721

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10
C1		1.4104	2.3520	2.3520	1.4104	1.0850	2.2331	3.3914	3.3914	2.2331
C2	1.4104		1.4820	2.3027	2.2688	2.2327	1.0879	2.2860	3.3638	3.3233
C3	2.3520	1.4820		1.3691	2.3027	3.4047	2.2866	1.0860	2.2032	3.3435
C4	2.3520	2.3027	1.3691		1.4820	3.4047	3.3435	2.2032	1.0860	2.2866
C5	1.4104	2.2688	2.3027	1.4820		2.2327	3.3233	3.3638	2.2860	1.0879
H6	1.0850	2.2327	3.4047	3.4047	2.2327		2.6982	4.4088	4.4088	2.6982
H7	2.2331	1.0879	2.2866	3.3435	3.3233	2.6982		2.7298	4.3723	4.3461
H8	3.3914	2.2860	1.0860	2.2032	3.3638	4.4088	2.7298		2.6839	4.3723
H9	3.3914	3.3638	2.2032	1.0860	2.2860	4.4088	4.3723	2.6839		2.7298
H10	2.2331	3.3233	3.3435	2.2866	1.0879	2.6982	4.3461	4.3723	2.7298

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	108.784	C1	C2	H7	126.236
C1	C5	C4	108.784	C1	C5	H10	126.236
C2	C1	C5	107.091	C2	C1	H6	126.454
C2	C3	C4	107.670	C2	C3	H8	125.076
C3	C2	H7	124.980	C3	C4	C5	107.670
C3	C4	H9	127.254	C4	C3	H8	127.254
C4	C5	H10	124.980	C5	C1	H6	126.454
C5	C4	H9	125.076

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G* Charges (e)

Number	Element	Mulliken
1	C	-0.237
2	C	-0.173
3	C	-0.215
4	C	-0.215
5	C	-0.173
6	H	0.202
7	H	0.203
8	H	0.202
9	H	0.202
10	H	0.203

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	0.030	0.030
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.445	0.000	0.000
y	0.000	-25.438	0.000
z	0.000	0.000	-27.546

Traceless
	x	y	z
x	-6.953	0.000	0.000
y	0.000	5.057	0.000
z	0.000	0.000	1.896

Polar
3z²-r²	3.792
x²-y²	-8.007
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	3.994	0.000	0.000
y	0.000	9.609	0.000
z	0.000	0.000	8.688

<r²> (average value of r²) Å²

<r²>	74.176
(<r²>)^1/2	8.613

	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: B3LYP/CEP-121G*

States and conformations

Conformer 1 (D5H)

Conformer 2 (C2V)

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