CCCBDB calculation results Page

using model chemistry: HF/6-31+G**

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/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at HF/6-31+G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at HF/6-31+G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2V)

Jump to S1C1

Energy calculated at HF/6-31+G**

	hartrees
Energy at 0K	-192.208928
Energy at 298.15K
HF Energy	-192.208928
Nuclear repulsion energy	149.138010

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3416	3089	0.39
2	A₁	3406	3080	16.24
3	A₁	3380	3056	0.57
4	A₁	1723	1558	0.21
5	A₁	1557	1408	0.47
6	A₁	1223	1106	0.72
7	A₁	1132	1024	9.07
8	A₁	1085	981	3.54
9	A₁	894	808	0.31
10	A₂	1043	943	0.00
11	A₂	828	749	0.00
12	A₂	561	507	0.00
13	B₁	923	835	16.60
14	B₁	805	728	23.09
15	B₁	714	646	128.18
16	B₁	521	471	7.91
17	B₂	3391	3067	54.66
18	B₂	3380	3057	11.55
19	B₂	1509	1364	47.18
20	B₂	1411	1276	0.04
21	B₂	1261	1140	16.78
22	B₂	1021	924	1.47
23	B₂	919	831	0.19
24	B₂	4617i	4174i	35184.30

Unscaled Zero Point Vibrational Energy (zpe) 15743.2 cm^-1
Scaled (by 0.9042) Zero Point Vibrational Energy (zpe) 14235.0 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 HF/6-31+G**

A	B	C
0.31193	0.28457	0.14881

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

Geometric Data calculated at HF/6-31+G**

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	1.223
C2	1.126	0.394
C3	0.670	-1.005
C4	-0.670	-1.005
C5	-1.126	0.394
H6	0.000	2.295
H7	2.152	0.710
H8	1.316	-1.862
H9	-1.316	-1.862
H10	-2.152	0.710

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10
C1		1.3984	2.3267	2.3267	1.3984	1.0719	2.2123	3.3536	3.3536	2.2123
C2	1.3984		1.4719	2.2770	2.2526	2.2094	1.0734	2.2638	3.3246	3.2936
C3	2.3267	1.4719		1.3399	2.2770	3.3674	2.2671	1.0727	2.1626	3.3026
C4	2.3267	2.2770	1.3399		1.4719	3.3674	3.3026	2.1626	1.0727	2.2671
C5	1.3984	2.2526	2.2770	1.4719		2.2094	3.2936	3.3246	2.2638	1.0734
H6	1.0719	2.2094	3.3674	3.3674	2.2094		2.6724	4.3599	4.3599	2.6724
H7	2.2123	1.0734	2.2671	3.3026	3.2936	2.6724		2.7046	4.3176	4.3041
H8	3.3536	2.2638	1.0727	2.1626	3.3246	4.3599	2.7046		2.6316	4.3176
H9	3.3536	3.3246	2.1626	1.0727	2.2638	4.3599	4.3176	2.6316		2.7046
H10	2.2123	3.2936	3.3026	2.2671	1.0734	2.6724	4.3041	4.3176	2.7046

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	108.288	C1	C2	H7	126.516
C1	C5	C4	108.288	C1	C5	H10	126.516
C2	C1	C5	107.301	C2	C1	H6	126.349
C2	C3	C4	108.062	C2	C3	H8	124.919
C3	C2	H7	125.197	C3	C4	C5	108.062
C3	C4	H9	127.019	C4	C3	H8	127.019
C4	C5	H10	125.197	C5	C1	H6	126.349
C5	C4	H9	124.919

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.304
2	C	-0.061
3	C	-0.209
4	C	-0.209
5	C	-0.061
6	H	0.166
7	H	0.170
8	H	0.169
9	H	0.169
10	H	0.170

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	-0.029	0.029
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.261	0.000	0.000
y	0.000	-25.800	0.000
z	0.000	0.000	-28.103

Traceless
	x	y	z
x	-7.309	0.000	0.000
y	0.000	5.382	0.000
z	0.000	0.000	1.927

Polar
3z²-r²	3.854
x²-y²	-8.461
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	5.088	0.000	0.000
y	0.000	15.331	0.000
z	0.000	0.000	7.900

<r²> (average value of r²) Å²

<r²>	87.861
(<r²>)^1/2	9.373

	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/6-31+G**

States and conformations

Conformer 1 (D5H)

Conformer 2 (C2V)

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