CCCBDB calculation results Page

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

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

Geometric Data calculated at BLYP/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2V)

Jump to S1C1

Energy calculated at BLYP/3-21G

	hartrees
Energy at 0K	-192.299838
Energy at 298.15K
HF Energy	-192.299838
Nuclear repulsion energy	146.897533

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3201	3183	0.07
2	A₁	3189	3171	10.99
3	A₁	3158	3141	1.32
4	A₁	1508	1500	0.20
5	A₁	1377	1369	0.70
6	A₁	1129	1123	0.15
7	A₁	1060	1054	10.36
8	A₁	990	984	9.12
9	A₁	853	849	0.14
10	A₂	873	868	0.00
11	A₂	784	779	0.00
12	A₂	517	514	0.00
13	B₁	855	850	7.09
14	B₁	697	693	0.20
15	B₁	660	656	104.50
16	B₁	489	486	13.33
17	B₂	3174	3156	14.63
18	B₂	3159	3142	5.84
19	B₂	1362	1355	37.15
20	B₂	1294	1287	0.01
21	B₂	1195	1188	1.12
22	B₂	955	950	2.12
23	B₂	884	880	0.51
24	B₂	55i	55i	8.27

Unscaled Zero Point Vibrational Energy (zpe) 16653.6 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 16562.0 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/3-21G

A	B	C
0.30208	0.27649	0.14436

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

Geometric Data calculated at BLYP/3-21G

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	1.238
C2	1.141	0.402
C3	0.687	-1.022
C4	-0.687	-1.022
C5	-1.141	0.402
H6	0.000	2.324
H7	2.180	0.725
H8	1.349	-1.883
H9	-1.349	-1.883
H10	-2.180	0.725

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10
C1		1.4149	2.3621	2.3621	1.4149	1.0851	2.2395	3.4000	3.4000	2.2395
C2	1.4149		1.4940	2.3166	2.2818	2.2350	1.0878	2.2938	3.3787	3.3363
C3	2.3621	1.4940		1.3737	2.3166	3.4150	2.2973	1.0859	2.2101	3.3565
C4	2.3621	2.3166	1.3737		1.4940	3.4150	3.3565	2.2101	1.0859	2.2973
C5	1.4149	2.2818	2.3166	1.4940		2.2350	3.3363	3.3787	2.2938	1.0878
H6	1.0851	2.2350	3.4150	3.4150	2.2350		2.7034	4.4171	4.4171	2.7034
H7	2.2395	1.0878	2.2973	3.3565	3.3363	2.7034		2.7364	4.3870	4.3594
H8	3.4000	2.2938	1.0859	2.2101	3.3787	4.4171	2.7364		2.6971	4.3870
H9	3.4000	3.3787	2.2101	1.0859	2.2938	4.4171	4.3870	2.6971		2.7364
H10	2.2395	3.3363	3.3565	2.2973	1.0878	2.7034	4.3594	4.3870	2.7364

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	108.564	C1	C2	H7	126.482
C1	C5	C4	108.564	C1	C5	H10	126.482
C2	C1	C5	107.485	C2	C1	H6	126.257
C2	C3	C4	107.693	C2	C3	H8	124.764
C3	C2	H7	124.954	C3	C4	C5	107.693
C3	C4	H9	127.543	C4	C3	H8	127.543
C4	C5	H10	124.954	C5	C1	H6	126.257
C5	C4	H9	124.764

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.184
2	C	-0.144
3	C	-0.170
4	C	-0.170
5	C	-0.144
6	H	0.157
7	H	0.168
8	H	0.160
9	H	0.160
10	H	0.168

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	0.078	0.078
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.339	0.000	0.000
y	0.000	-25.392	0.000
z	0.000	0.000	-27.154

Traceless
	x	y	z
x	-7.066	0.000	0.000
y	0.000	4.855	0.000
z	0.000	0.000	2.211

Polar
3z²-r²	4.422
x²-y²	-7.948
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	2.060	0.000	0.000
y	0.000	8.476	0.000
z	0.000	0.000	7.673

<r²> (average value of r²) Å²

<r²>	89.503
(<r²>)^1/2	9.461

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

using model chemistry: BLYP/3-21G

States and conformations

Conformer 1 (D5H)

Conformer 2 (C2V)

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