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	-192.236399
Energy at 298.15K
HF Energy	-192.236399
Nuclear repulsion energy	149.278349

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	3389	3093	0.37
2	A₁	3379	3084	20.85
3	A₁	3353	3060	0.66
4	A₁	1720	1569	0.07
5	A₁	1548	1413	0.14
6	A₁	1217	1111	0.56
7	A₁	1127	1028	8.11
8	A₁	1078	984	3.26
9	A₁	895	817	0.33
10	A₂	1044	953	0.00
11	A₂	821	750	0.00
12	A₂	562	513	0.00
13	B₁	921	840	15.03
14	B₁	801	731	20.20
15	B₁	710	648	100.12
16	B₁	522	476	8.35
17	B₂	3364	3070	54.92
18	B₂	3353	3060	8.87
19	B₂	1497	1367	47.14
20	B₂	1400	1278	0.03
21	B₂	1254	1144	14.39
22	B₂	1014	926	1.48
23	B₂	918	838	0.02
24	B₂	3613i	3297i	12188.15

Unscaled Zero Point Vibrational Energy (zpe) 16136.9 cm^-1
Scaled (by 0.9126) Zero Point Vibrational Energy (zpe) 14726.5 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
0.31293	0.28475	0.14909

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		1.3963	2.3250	2.3250	1.3963	1.0716	2.2104	3.3515	3.3515	2.2104
C2	1.3963		1.4723	2.2744	2.2495	2.2070	1.0733	2.2637	3.3221	3.2904
C3	2.3250	1.4723		1.3359	2.2744	3.3656	2.2675	1.0726	2.1590	3.2996
C4	2.3250	2.2744	1.3359		1.4723	3.3656	3.2996	2.1590	1.0726	2.2675
C5	1.3963	2.2495	2.2744	1.4723		2.2070	3.2904	3.3221	2.2637	1.0733
H6	1.0716	2.2070	3.3656	3.3656	2.2070		2.6702	4.3576	4.3576	2.6702
H7	2.2104	1.0733	2.2675	3.2996	3.2904	2.6702		2.7045	4.3148	4.3009
H8	3.3515	2.2637	1.0726	2.1590	3.3221	4.3576	2.7045		2.6281	4.3148
H9	3.3515	3.3221	2.1590	1.0726	2.2637	4.3576	4.3148	2.6281		2.7045
H10	2.2104	3.2904	3.2996	2.2675	1.0733	2.6702	4.3009	4.3148	2.7045

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	108.263	C1	C2	H7	126.535
C1	C5	C4	108.263	C1	C5	H10	126.535
C2	C1	C5	107.326	C2	C1	H6	126.337
C2	C3	C4	108.074	C2	C3	H8	124.886
C3	C2	H7	125.202	C3	C4	C5	108.074
C3	C4	H9	127.040	C4	C3	H8	127.040
C4	C5	H10	125.202	C5	C1	H6	126.337
C5	C4	H9	124.886

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.166
2	C	-0.058
3	C	-0.120
4	C	-0.120
5	C	-0.058
6	H	0.098
7	H	0.110
8	H	0.103
9	H	0.103
10	H	0.110

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	-0.039	0.039
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.629	0.000	0.000
y	0.000	-25.639	0.000
z	0.000	0.000	-27.694

Traceless
	x	y	z
x	-6.962	0.000	0.000
y	0.000	5.022	0.000
z	0.000	0.000	1.939

Polar
3z²-r²	3.879
x²-y²	-7.990
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>	87.490
(<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)