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	-193.325055
Energy at 298.15K
HF Energy	-193.325055
Nuclear repulsion energy	146.947378

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	3204	3180	0.01
2	A₁	3192	3168	22.23
3	A₁	3158	3134	2.17
4	A₁	1529	1517	0.02
5	A₁	1408	1397	1.55
6	A₁	1129	1121	0.06
7	A₁	1072	1064	9.09
8	A₁	1019	1011	9.51
9	A₁	843	836	0.23
10	A₂	881	875	0.00
11	A₂	805	799	0.00
12	A₂	518	514	0.00
13	B₁	868	862	6.58
14	B₁	713	708	0.99
15	B₁	672	667	87.62
16	B₁	491	487	10.22
17	B₂	3175	3151	27.10
18	B₂	3159	3135	10.24
19	B₂	1380	1369	33.94
20	B₂	1298	1288	0.00
21	B₂	1199	1190	1.49
22	B₂	964	957	1.52
23	B₂	904	897	1.37
24	B₂	65i	64i	8.10

Unscaled Zero Point Vibrational Energy (zpe) 16758.4 cm^-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 16631.0 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 BLYP/6-31G

A	B	C
0.30184	0.27737	0.14454

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	1.239
C2	1.140	0.399
C3	0.689	-1.019
C4	-0.689	-1.019
C5	-1.140	0.399
H6	0.000	2.326
H7	2.181	0.723
H8	1.350	-1.883
H9	-1.350	-1.883
H10	-2.181	0.723

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10
C1		1.4160	2.3600	2.3600	1.4160	1.0873	2.2415	3.4009	3.4009	2.2415
C2	1.4160		1.4875	2.3139	2.2802	2.2391	1.0904	2.2913	3.3775	3.3372
C3	2.3600	1.4875		1.3777	2.3139	3.4147	2.2933	1.0883	2.2146	3.3570
C4	2.3600	2.3139	1.3777		1.4875	3.4147	3.3570	2.2146	1.0883	2.2933
C5	1.4160	2.2802	2.3139	1.4875		2.2391	3.3372	3.3775	2.2913	1.0904
H6	1.0873	2.2391	3.4147	3.4147	2.2391		2.7072	4.4200	4.4200	2.7072
H7	2.2415	1.0904	2.2933	3.3570	3.3372	2.7072		2.7347	4.3886	4.3627
H8	3.4009	2.2913	1.0883	2.2146	3.3775	4.4200	2.7347		2.7004	4.3886
H9	3.4009	3.3775	2.2146	1.0883	2.2913	4.4200	4.3886	2.7004		2.7347
H10	2.2415	3.3372	3.3570	2.2933	1.0904	2.7072	4.3627	4.3886	2.7347

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	108.715	C1	C2	H7	126.352
C1	C5	C4	108.715	C1	C5	H10	126.352
C2	C1	C5	107.250	C2	C1	H6	126.375
C2	C3	C4	107.660	C2	C3	H8	124.913
C3	C2	H7	124.933	C3	C4	C5	107.660
C3	C4	H9	127.426	C4	C3	H8	127.426
C4	C5	H10	124.933	C5	C1	H6	126.375
C5	C4	H9	124.913

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.106
2	C	-0.099
3	C	-0.107
4	C	-0.107
5	C	-0.099
6	H	0.100
7	H	0.108
8	H	0.101
9	H	0.101
10	H	0.108

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	0.068	0.068
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.458	0.000	0.000
y	0.000	-25.790	0.000
z	0.000	0.000	-27.589

Traceless
	x	y	z
x	-5.769	0.000	0.000
y	0.000	4.234	0.000
z	0.000	0.000	1.535

Polar
3z²-r²	3.070
x²-y²	-6.668
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	2.473	0.000	0.000
y	0.000	8.896	0.000
z	0.000	0.000	8.062

<r²> (average value of r²) Å²

<r²>	89.433
(<r²>)^1/2	9.457

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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)