CCCBDB calculation results Page

using model chemistry: B3LYP/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 B3LYP/3-21G

Rotational Constants (cm^-1) from geometry optimized at B3LYP/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2V)

Jump to S1C1

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-192.396299
Energy at 298.15K	-192.400303
HF Energy	-192.396299
Nuclear repulsion energy	147.990890

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3285	3170	0.08
2	A₁	3273	3158	7.68
3	A₁	3243	3129	1.00
4	A₁	1566	1511	0.34
5	A₁	1428	1378	0.44
6	A₁	1163	1123	0.17
7	A₁	1092	1054	11.26
8	A₁	1020	984	8.82
9	A₁	880	849	0.16
10	A₂	928	896	0.00
11	A₂	818	790	0.00
12	A₂	537	518	0.00
13	B₁	902	871	8.26
14	B₁	736	710	0.65
15	B₁	689	665	118.69
16	B₁	509	491	13.67
17	B₂	3258	3143	10.71
18	B₂	3244	3130	4.61
19	B₂	1403	1354	42.11
20	B₂	1334	1287	0.00
21	B₂	1230	1187	1.14
22	B₂	975	941	2.25
23	B₂	914	882	0.45
24	B₂	30	29	5.76

Unscaled Zero Point Vibrational Energy (zpe) 17228.0 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 16623.3 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/3-21G

A	B	C
0.30672	0.28055	0.14652

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	1.229
C2	1.133	0.399
C3	0.681	-1.014
C4	-0.681	-1.014
C5	-1.133	0.399
H6	0.000	2.307
H7	2.164	0.720
H8	1.337	-1.870
H9	-1.337	-1.870
H10	-2.164	0.720

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10
C1		1.4043	2.3443	2.3443	1.4043	1.0780	2.2236	3.3755	3.3755	2.2236
C2	1.4043		1.4835	2.2990	2.2653	2.2190	1.0805	2.2784	3.3540	3.3126
C3	2.3443	1.4835		1.3617	2.2990	3.3903	2.2818	1.0788	2.1922	3.3319
C4	2.3443	2.2990	1.3617		1.4835	3.3903	3.3319	2.1922	1.0788	2.2818
C5	1.4043	2.2653	2.2990	1.4835		2.2190	3.3126	3.3540	2.2784	1.0805
H6	1.0780	2.2190	3.3903	3.3903	2.2190		2.6842	4.3861	4.3861	2.6842
H7	2.2236	1.0805	2.2818	3.3319	3.3126	2.6842		2.7187	4.3554	4.3289
H8	3.3755	2.2784	1.0788	2.1922	3.3540	4.3861	2.7187		2.6745	4.3554
H9	3.3755	3.3540	2.1922	1.0788	2.2784	4.3861	4.3554	2.6745		2.7187
H10	2.2236	3.3126	3.3319	2.2818	1.0805	2.6842	4.3289	4.3554	2.7187

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	108.511	C1	C2	H7	126.496
C1	C5	C4	108.511	C1	C5	H10	126.496
C2	C1	C5	107.520	C2	C1	H6	126.240
C2	C3	C4	107.730	C2	C3	H8	124.792
C3	C2	H7	124.993	C3	C4	C5	107.730
C3	C4	H9	127.478	C4	C3	H8	127.478
C4	C5	H10	124.993	C5	C1	H6	126.240
C5	C4	H9	124.792

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.213
2	C	-0.164
3	C	-0.195
4	C	-0.195
5	C	-0.164
6	H	0.180
7	H	0.191
8	H	0.183
9	H	0.183
10	H	0.191

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	0.056	0.056
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.450	0.000	0.000
y	0.000	-25.180	0.000
z	0.000	0.000	-27.055

Traceless
	x	y	z
x	-7.333	0.000	0.000
y	0.000	5.073	0.000
z	0.000	0.000	2.260

Polar
3z²-r²	4.520
x²-y²	-8.270
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	2.018	0.000	0.000
y	0.000	8.298	0.000
z	0.000	0.000	7.397

<r²> (average value of r²) Å²

<r²>	88.411
(<r²>)^1/2	9.403

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

using model chemistry: B3LYP/3-21G

States and conformations

Conformer 1 (D5H)

Conformer 2 (C2V)

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