CCCBDB calculation results Page

using model chemistry: G4

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/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at B3LYP/6-31G(2df,p)

A	B	C
0.29779	0.29779	0.14889

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

Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is D_5h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	1.204
C2	1.145	0.372
C3	0.707	-0.974
C4	-0.707	-0.974
C5	-1.145	0.372
H6	0.000	2.285
H7	2.173	0.706
H8	1.343	-1.848
H9	-1.343	-1.848
H10	-2.173	0.706

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10
C1		1.4149	2.2893	2.2893	1.4149	1.0812	2.2292	3.3344	3.3344	2.2292
C2	1.4149		1.4149	2.2893	2.2893	2.2292	1.0812	2.2292	3.3344	3.3344
C3	2.2893	1.4149		1.4149	2.2893	3.3344	2.2292	1.0812	2.2292	3.3344
C4	2.2893	2.2893	1.4149		1.4149	3.3344	3.3344	2.2292	1.0812	2.2292
C5	1.4149	2.2893	2.2893	1.4149		2.2292	3.3344	3.3344	2.2292	1.0812
H6	1.0812	2.2292	3.3344	3.3344	2.2292		2.6859	4.3459	4.3459	2.6859
H7	2.2292	1.0812	2.2292	3.3344	3.3344	2.6859		2.6859	4.3459	4.3459
H8	3.3344	2.2292	1.0812	2.2292	3.3344	4.3459	2.6859		2.6859	4.3459
H9	3.3344	3.3344	2.2292	1.0812	2.2292	4.3459	4.3459	2.6859		2.6859
H10	2.2292	3.3344	3.3344	2.2292	1.0812	2.6859	4.3459	4.3459	2.6859

picture of cyclopentadienyl radical state 1 conformation 1

More geometry information

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2V)

Jump to S1C1

Energy calculated at G4

	hartrees
Energy at 0K	-193.339628
Energy at 298.15K	-193.343963
HF Energy	-193.476180
Nuclear repulsion energy	148.809592

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3254	3140	0.00
2	A₁	3246	3133	10.89
3	A₁	3211	3099	1.43
4	A₁	1577	1522	0.01
5	A₁	1452	1401	1.74
6	A₁	1145	1105	0.00
7	A₁	1089	1051	8.37
8	A₁	1040	1004	8.41
9	A₁	842	813	0.27
10	A₂	907	875	0.00
11	A₂	827	798	0.00
12	A₂	529	511	0.00
13	B₁	885	854	5.63
14	B₁	729	704	1.16
15	B₁	695	670	68.49
16	B₁	494	477	7.62
17	B₂	3229	3116	15.07
18	B₂	3213	3100	9.60
19	B₂	1400	1351	37.02
20	B₂	1295	1250	0.00
21	B₂	1211	1169	1.56
22	B₂	973	939	0.50
23	B₂	920	888	2.51
24	B₂	24i	24i	4.99

Unscaled Zero Point Vibrational Energy (zpe) 17069.9 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 16472.4 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/6-31G(2df,p)

A	B	C
0.31047	0.28403	0.14833

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

Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	1.224
C2	1.123	0.393
C3	0.678	-1.006
C4	-0.678	-1.006
C5	-1.123	0.393
H6	0.000	2.304
H7	2.157	0.714
H8	1.336	-1.864
H9	-1.336	-1.864
H10	-2.157	0.714

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10
C1		1.3968	2.3307	2.3307	1.3968	1.0796	2.2168	3.3641	3.3641	2.2168
C2	1.3968		1.4683	2.2811	2.2462	2.2158	1.0830	2.2670	3.3377	3.2962
C3	2.3307	1.4683		1.3567	2.2811	3.3782	2.2688	1.0807	2.1892	3.3168
C4	2.3307	2.2811	1.3567		1.4683	3.3782	3.3168	2.1892	1.0807	2.2688
C5	1.3968	2.2462	2.2811	1.4683		2.2158	3.2962	3.3377	2.2670	1.0830
H6	1.0796	2.2158	3.3782	3.3782	2.2158		2.6795	4.3760	4.3760	2.6795
H7	2.2168	1.0830	2.2688	3.3168	3.2962	2.6795		2.7058	4.3416	4.3149
H8	3.3641	2.2670	1.0807	2.1892	3.3377	4.3760	2.7058		2.6716	4.3416
H9	3.3641	3.3377	2.1892	1.0807	2.2670	4.3760	4.3416	2.6716		2.7058
H10	2.2168	3.2962	3.3168	2.2688	1.0830	2.6795	4.3149	4.3416	2.7058

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	110.084	C1	C2	H7	123.179
C1	C5	C4	110.084	C1	C5	H10	123.179
C2	C1	C5	105.202	C2	C1	H6	127.399
C2	C3	C4	107.315	C2	C3	H8	123.731
C3	C2	H7	126.737	C3	C4	C5	107.315
C3	C4	H9	128.954	C4	C3	H8	128.954
C4	C5	H10	126.737	C5	C1	H6	127.399
C5	C4	H9	123.731

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.126
2	C	-0.081
3	C	-0.110
4	C	-0.110
5	C	-0.081
6	H	0.095
7	H	0.107
8	H	0.100
9	H	0.100
10	H	0.107

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	0.047	0.047
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	87.476
(<r²>)^1/2	9.353

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

using model chemistry: G4

States and conformations

Conformer 1 (D5H)

Conformer 2 (C2V)

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