CCCBDB calculation results Page

using model chemistry: ROHF/6-311G*

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 ROHF/6-311G*

Rotational Constants (cm^-1) from geometry optimized at ROHF/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at ROHF/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2V)

Jump to S1C1

Energy calculated at ROHF/6-311G*

	hartrees
Energy at 0K	-192.226832
Energy at 298.15K
HF Energy	-192.226832
Nuclear repulsion energy	149.271151

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 ROHF/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3404	2913	0.78
2	A₁	3393	2903	30.48
3	A₁	3368	2882	0.39
4	A₁	1724	1475	0.07
5	A₁	1555	1330	0.16
6	A₁	1223	1046	0.59
7	A₁	1130	967	8.04
8	A₁	1081	925	3.10
9	A₁	897	767	0.31
10	A₂	1035	885	0.00
11	A₂	814	697	0.00
12	A₂	563	481	0.00
13	B₁	910	778	16.51
14	B₁	794	680	21.63
15	B₁	706	604	102.72
16	B₁	521	446	9.08
17	B₂	3379	2891	80.66
18	B₂	3368	2882	5.08
19	B₂	1506	1288	46.66
20	B₂	1409	1206	0.04
21	B₂	1261	1079	14.44
22	B₂	1017	870	1.35
23	B₂	920	787	0.05
24	B₂	3670i	3140i	12966.49

Unscaled Zero Point Vibrational Energy (zpe) 16153.6 cm^-1
Scaled (by 0.8556) Zero Point Vibrational Energy (zpe) 13821.0 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 ROHF/6-311G*

A	B	C
0.31290	0.28472	0.14907

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

Geometric Data calculated at ROHF/6-311G*

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	1.222
C2	1.125	0.395
C3	0.668	-1.005
C4	-0.668	-1.005
C5	-1.125	0.395
H6	0.000	2.294
H7	2.150	0.711
H8	1.314	-1.861
H9	-1.314	-1.861
H10	-2.150	0.711

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10
C1		1.3964	2.3252	2.3252	1.3964	1.0717	2.2102	3.3517	3.3517	2.2102
C2	1.3964		1.4724	2.2746	2.2497	2.2073	1.0731	2.2639	3.3222	3.2903
C3	2.3252	1.4724		1.3361	2.2746	3.3658	2.2675	1.0725	2.1591	3.2996
C4	2.3252	2.2746	1.3361		1.4724	3.3658	3.2996	2.1591	1.0725	2.2675
C5	1.3964	2.2497	2.2746	1.4724		2.2073	3.2903	3.3222	2.2639	1.0731
H6	1.0717	2.2073	3.3658	3.3658	2.2073		2.6701	4.3579	4.3579	2.6701
H7	2.2102	1.0731	2.2675	3.2996	3.2903	2.6701		2.7047	4.3147	4.3005
H8	3.3517	2.2639	1.0725	2.1591	3.3222	4.3579	2.7047		2.6280	4.3147
H9	3.3517	3.3222	2.1591	1.0725	2.2639	4.3579	4.3147	2.6280		2.7047
H10	2.2102	3.2903	3.2996	2.2675	1.0731	2.6701	4.3005	4.3147	2.7047

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	108.264	C1	C2	H7	126.524
C1	C5	C4	108.264	C1	C5	H10	126.524
C2	C1	C5	107.324	C2	C1	H6	126.338
C2	C3	C4	108.074	C2	C3	H8	124.894
C3	C2	H7	125.212	C3	C4	C5	108.074
C3	C4	H9	127.032	C4	C3	H8	127.032
C4	C5	H10	125.212	C5	C1	H6	126.338
C5	C4	H9	124.894

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.284
2	C	-0.175
3	C	-0.239
4	C	-0.239
5	C	-0.175
6	H	0.216
7	H	0.227
8	H	0.221
9	H	0.221
10	H	0.227

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	-0.037	0.037
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.830	0.000	0.000
y	0.000	-25.551	0.000
z	0.000	0.000	-27.608

Traceless
	x	y	z
x	-7.250	0.000	0.000
y	0.000	5.168	0.000
z	0.000	0.000	2.082

Polar
3z²-r²	4.165
x²-y²	-8.279
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	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>	87.502
(<r²>)^1/2	9.354

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C5H5 (cyclopentadienyl radical)

using model chemistry: ROHF/6-311G*

States and conformations

Conformer 1 (D5H)

Conformer 2 (C2V)

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