CCCBDB calculation results Page

using model chemistry: B3PW91/6-31G

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 B3PW91/6-31G

Rotational Constants (cm^-1) from geometry optimized at B3PW91/6-31G
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3PW91/6-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2V)

Jump to S1C1

Energy calculated at B3PW91/6-31G

	hartrees
Energy at 0K	-193.345105
Energy at 298.15K
HF Energy	-193.345105
Nuclear repulsion energy	148.223292

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 B3PW91/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3302	3162	0.00
2	A₁	3289	3150	14.20
3	A₁	3255	3117	1.55
4	A₁	1594	1527	0.23
5	A₁	1470	1408	0.98
6	A₁	1165	1116	0.04
7	A₁	1107	1061	10.18
8	A₁	1059	1015	11.50
9	A₁	866	829	0.27
10	A₂	935	896	0.00
11	A₂	837	802	0.00
12	A₂	535	512	0.00
13	B₁	912	873	8.48
14	B₁	749	717	0.05
15	B₁	699	670	120.47
16	B₁	506	484	12.32
17	B₂	3272	3133	19.32
18	B₂	3256	3118	7.96
19	B₂	1421	1361	43.94
20	B₂	1333	1276	0.00
21	B₂	1235	1182	1.45
22	B₂	988	946	0.88
23	B₂	939	899	1.91
24	B₂	51i	49i	4.68

Unscaled Zero Point Vibrational Energy (zpe) 17335.9 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 16602.6 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 B3PW91/6-31G

A	B	C
0.30719	0.28227	0.14710

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

Geometric Data calculated at B3PW91/6-31G

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	1.228
C2	1.130	0.395
C3	0.682	-1.009
C4	-0.682	-1.009
C5	-1.130	0.395
H6	0.000	2.308
H7	2.164	0.717
H8	1.338	-1.869
H9	-1.338	-1.869
H10	-2.164	0.717

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10
C1		1.4039	2.3388	2.3388	1.4039	1.0801	2.2239	3.3733	3.3733	2.2239
C2	1.4039		1.4738	2.2927	2.2603	2.2219	1.0831	2.2733	3.3490	3.3101
C3	2.3388	1.4738		1.3646	2.2927	3.3866	2.2748	1.0811	2.1955	3.3289
C4	2.3388	2.2927	1.3646		1.4738	3.3866	3.3289	2.1955	1.0811	2.2748
C5	1.4039	2.2603	2.2927	1.4738		2.2219	3.3101	3.3490	2.2733	1.0831
H6	1.0801	2.2219	3.3866	3.3866	2.2219		2.6865	4.3858	4.3858	2.6865
H7	2.2239	1.0831	2.2748	3.3289	3.3101	2.6865		2.7142	4.3532	4.3287
H8	3.3733	2.2733	1.0811	2.1955	3.3490	4.3858	2.7142		2.6759	4.3532
H9	3.3733	3.3490	2.1955	1.0811	2.2733	4.3858	4.3532	2.6759		2.7142
H10	2.2239	3.3101	3.3289	2.2748	1.0831	2.6865	4.3287	4.3532	2.7142

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	108.702	C1	C2	H7	126.337
C1	C5	C4	108.702	C1	C5	H10	126.337
C2	C1	C5	107.219	C2	C1	H6	126.391
C2	C3	C4	107.689	C2	C3	H8	124.977
C3	C2	H7	124.962	C3	C4	C5	107.689
C3	C4	H9	127.334	C4	C3	H8	127.334
C4	C5	H10	124.962	C5	C1	H6	126.391
C5	C4	H9	124.977

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.180
2	C	-0.155
3	C	-0.173
4	C	-0.173
5	C	-0.155
6	H	0.164
7	H	0.170
8	H	0.166
9	H	0.166
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	0.039	0.039
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.719	0.000	0.000
y	0.000	-25.101	0.000
z	0.000	0.000	-27.048

Traceless
	x	y	z
x	-6.645	0.000	0.000
y	0.000	4.782	0.000
z	0.000	0.000	1.863

Polar
3z²-r²	3.725
x²-y²	-7.618
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	2.472	0.000	0.000
y	0.000	8.663	0.000
z	0.000	0.000	7.715

<r²> (average value of r²) Å²

<r²>	88.009
(<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: B3PW91/6-31G

States and conformations

Conformer 1 (D5H)

Conformer 2 (C2V)

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