CCCBDB calculation results Page

using model chemistry: BLYP/6-31G(2df,p)

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(2df,p)

Rotational Constants (cm^-1) from geometry optimized at BLYP/6-31G(2df,p)
See section I.F.4 to change rotational constant units

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

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2V)

Jump to S1C1

Energy calculated at BLYP/6-31G(2df,p)

	hartrees
Energy at 0K	-193.378675
Energy at 298.15K
HF Energy	-193.378675
Nuclear repulsion energy	147.767812

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(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3176	3159	0.06
2	A₁	3168	3151	14.26
3	A₁	3132	3115	1.85
4	A₁	1520	1511	0.01
5	A₁	1400	1392	2.12
6	A₁	1113	1107	0.00
7	A₁	1060	1054	7.64
8	A₁	1011	1005	8.66
9	A₁	820	815	0.25
10	A₂	862	858	0.00
11	A₂	800	796	0.00
12	A₂	511	508	0.00
13	B₁	849	844	5.12
14	B₁	702	698	4.78
15	B₁	671	667	57.43
16	B₁	478	475	7.06
17	B₂	3151	3133	18.48
18	B₂	3133	3116	11.48
19	B₂	1360	1352	31.82
20	B₂	1257	1250	0.00
21	B₂	1178	1172	1.51
22	B₂	954	948	0.72
23	B₂	892	888	2.21
24	B₂	45i	44i	7.32

Unscaled Zero Point Vibrational Energy (zpe) 16576.4 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 16485.3 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 BLYP/6-31G(2df,p)

A	B	C
0.30589	0.28021	0.14625

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

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

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	1.232
C2	1.131	0.396
C3	0.684	-1.013
C4	-0.684	-1.013
C5	-1.131	0.396
H6	0.000	2.319
H7	2.172	0.719
H8	1.347	-1.875
H9	-1.347	-1.875
H10	-2.172	0.719

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10
C1		1.4069	2.3473	2.3473	1.4069	1.0861	2.2319	3.3867	3.3867	2.2319
C2	1.4069		1.4782	2.2980	2.2625	2.2306	1.0897	2.2812	3.3611	3.3189
C3	2.3473	1.4782		1.3683	2.2980	3.4009	2.2831	1.0872	2.2061	3.3401
C4	2.3473	2.2980	1.3683		1.4782	3.4009	3.3401	2.2061	1.0872	2.2831
C5	1.4069	2.2625	2.2980	1.4782		2.2306	3.3189	3.3611	2.2812	1.0897
H6	1.0861	2.2306	3.4009	3.4009	2.2306		2.6975	4.4044	4.4044	2.6975
H7	2.2319	1.0897	2.2831	3.3401	3.3189	2.6975		2.7221	4.3713	4.3439
H8	3.3867	2.2812	1.0872	2.2061	3.3611	4.4044	2.7221		2.6930	4.3713
H9	3.3867	3.3611	2.2061	1.0872	2.2812	4.4044	4.3713	2.6930		2.7221
H10	2.2319	3.3189	3.3401	2.2831	1.0897	2.6975	4.3439	4.3713	2.7221

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	108.875	C1	C2	H7	126.288
C1	C5	C4	108.875	C1	C5	H10	126.288
C2	C1	C5	107.042	C2	C1	H6	126.479
C2	C3	C4	107.604	C2	C3	H8	124.862
C3	C2	H7	124.837	C3	C4	C5	107.604
C3	C4	H9	127.534	C4	C3	H8	127.534
C4	C5	H10	124.837	C5	C1	H6	126.479
C5	C4	H9	124.862

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.096
2	C	-0.062
3	C	-0.086
4	C	-0.086
5	C	-0.062
6	H	0.072
7	H	0.084
8	H	0.076
9	H	0.076
10	H	0.084

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	0.065	0.065
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.951	0.000	0.000
y	0.000	-25.889	0.000
z	0.000	0.000	-27.618

Traceless
	x	y	z
x	-5.198	0.000	0.000
y	0.000	3.896	0.000
z	0.000	0.000	1.302

Polar
3z²-r²	2.603
x²-y²	-6.063
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	3.361	0.000	0.000
y	0.000	9.098	0.000
z	0.000	0.000	8.419

<r²> (average value of r²) Å²

<r²>	88.574
(<r²>)^1/2	9.411

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

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

Conformer 1 (D5H)

Conformer 2 (C2V)

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