CCCBDB calculation results Page

using model chemistry: HF/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 HF/3-21G*

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

Geometric Data calculated at HF/3-21G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2V)

Jump to S1C1

Energy calculated at HF/3-21G*

	hartrees
Energy at 0K	-191.117059
Energy at 298.15K	-191.122161
HF Energy	-191.117059
Nuclear repulsion energy	148.763062

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 HF/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3443	3107	0.89
2	A₁	3428	3094	13.04
3	A₁	3399	3068	0.52
4	A₁	1717	1550	0.50
5	A₁	1521	1373	0.02
6	A₁	1250	1128	0.80
7	A₁	1119	1010	7.44
8	A₁	1046	944	2.95
9	A₁	933	842	0.14
10	A₂	1105	997	0.00
11	A₂	851	768	0.00
12	A₂	577	521	0.00
13	B₁	979	884	17.28
14	B₁	852	769	27.38
15	B₁	736	664	123.82
16	B₁	541	488	9.39
17	B₂	3511	3169	3935.36
18	B₂	3405	3073	28.08
19	B₂	3351	3025	2601.48
20	B₂	1503	1356	44.10
21	B₂	1436	1296	0.01
22	B₂	1272	1149	13.97
23	B₂	1008	910	1.73
24	B₂	933	842	0.24

Unscaled Zero Point Vibrational Energy (zpe) 19957.1 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 18013.3 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 HF/3-21G*

A	B	C
0.31041	0.28236	0.14786

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

Geometric Data calculated at HF/3-21G*

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	1.225
C2	1.132	0.400
C3	0.668	-1.012
C4	-0.668	-1.012
C5	-1.132	0.400
H6	0.000	2.292
H7	2.154	0.713
H8	1.314	-1.862
H9	-1.314	-1.862
H10	-2.154	0.713

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10
C1		1.4010	2.3343	2.3343	1.4010	1.0671	2.2137	3.3548	3.3548	2.2137
C2	1.4010		1.4854	2.2875	2.2641	2.2053	1.0686	2.2686	3.3312	3.3006
C3	2.3343	1.4854		1.3367	2.2875	3.3706	2.2761	1.0676	2.1570	3.3073
C4	2.3343	2.2875	1.3367		1.4854	3.3706	3.3073	2.1570	1.0676	2.2761
C5	1.4010	2.2641	2.2875	1.4854		2.2053	3.3006	3.3312	2.2686	1.0686
H6	1.0671	2.2053	3.3706	3.3706	2.2053		2.6705	4.3567	4.3567	2.6705
H7	2.2137	1.0686	2.2761	3.3073	3.3006	2.6705		2.7081	4.3191	4.3073
H8	3.3548	2.2686	1.0676	2.1570	3.3312	4.3567	2.7081		2.6282	4.3191
H9	3.3548	3.3312	2.1570	1.0676	2.2686	4.3567	4.3191	2.6282		2.7081
H10	2.2137	3.3006	3.3073	2.2761	1.0686	2.6705	4.3073	4.3191	2.7081

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	107.906	C1	C2	H7	126.846
C1	C5	C4	107.906	C1	C5	H10	126.846
C2	C1	C5	107.807	C2	C1	H6	126.096
C2	C3	C4	108.191	C2	C3	H8	124.588
C3	C2	H7	125.248	C3	C4	C5	108.191
C3	C4	H9	127.222	C4	C3	H8	127.222
C4	C5	H10	125.248	C5	C1	H6	126.096
C5	C4	H9	124.588

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.277
2	C	-0.207
3	C	-0.250
4	C	-0.250
5	C	-0.207
6	H	0.233
7	H	0.239
8	H	0.239
9	H	0.239
10	H	0.239

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	-0.049	0.049
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.241	0.000	0.000
y	0.000	-25.521	0.000
z	0.000	0.000	-27.374

Traceless
	x	y	z
x	-7.794	0.000	0.000
y	0.000	5.286	0.000
z	0.000	0.000	2.507

Polar
3z²-r²	5.014
x²-y²	-8.720
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	1.904	0.000	0.000
y	0.000	5.436	0.000
z	0.000	0.000	6.679

<r²> (average value of r²) Å²

<r²>	88.011
(<r²>)^1/2	9.381

	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: HF/3-21G*

States and conformations

Conformer 1 (D5H)

Conformer 2 (C2V)

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