CCCBDB calculation results Page

using model chemistry: HSEh1PBE/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 HSEh1PBE/6-311G*

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2V)

Jump to S1C1

Energy calculated at HSEh1PBE/6-311G*

	hartrees
Energy at 0K	-193.278880
Energy at 298.15K
HF Energy	-193.278880
Nuclear repulsion energy	149.095806

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 HSEh1PBE/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3266	3134	0.24
2	A₁	3257	3126	13.99
3	A₁	3226	3096	1.34
4	A₁	1597	1533	0.03
5	A₁	1475	1415	1.81
6	A₁	1155	1108	0.01
7	A₁	1091	1047	9.99
8	A₁	1050	1007	13.21
9	A₁	847	813	0.29
10	A₂	899	863	0.00
11	A₂	812	779	0.00
12	A₂	527	506	0.00
13	B₁	872	836	8.08
14	B₁	713	685	1.93
15	B₁	677	650	116.39
16	B₁	487	467	13.42
17	B₂	3241	3110	25.43
18	B₂	3227	3096	7.31
19	B₂	1410	1353	44.82
20	B₂	1298	1245	0.01
21	B₂	1224	1175	1.69
22	B₂	977	937	0.01
23	B₂	928	890	3.34
24	B₂	50i	48i	4.21

Unscaled Zero Point Vibrational Energy (zpe) 17102.1 cm^-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 16411.2 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 HSEh1PBE/6-311G*

A	B	C
0.31170	0.28531	0.14896

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

Geometric Data calculated at HSEh1PBE/6-311G*

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	1.221
C2	1.121	0.392
C3	0.677	-1.003
C4	-0.677	-1.003
C5	-1.121	0.392
H6	0.000	2.302
H7	2.155	0.715
H8	1.332	-1.864
H9	-1.332	-1.864
H10	-2.155	0.715

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10
C1		1.3942	2.3247	2.3247	1.3942	1.0809	2.2137	3.3605	3.3605	2.2137
C2	1.3942		1.4634	2.2753	2.2413	2.2147	1.0837	2.2660	3.3322	3.2916
C3	2.3247	1.4634		1.3544	2.2753	3.3734	2.2659	1.0820	2.1858	3.3124
C4	2.3247	2.2753	1.3544		1.4634	3.3734	3.3124	2.1858	1.0820	2.2659
C5	1.3942	2.2413	2.2753	1.4634		2.2147	3.2916	3.3322	2.2660	1.0837
H6	1.0809	2.2147	3.3734	3.3734	2.2147		2.6764	4.3740	4.3740	2.6764
H7	2.2137	1.0837	2.2659	3.3124	3.2916	2.6764		2.7075	4.3370	4.3101
H8	3.3605	2.2660	1.0820	2.1858	3.3322	4.3740	2.7075		2.6632	4.3370
H9	3.3605	3.3322	2.1858	1.0820	2.2660	4.3740	4.3370	2.6632		2.7075
H10	2.2137	3.2916	3.3124	2.2659	1.0837	2.6764	4.3101	4.3370	2.7075

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	108.861	C1	C2	H7	126.153
C1	C5	C4	108.861	C1	C5	H10	126.153
C2	C1	C5	106.996	C2	C1	H6	126.502
C2	C3	C4	107.641	C2	C3	H8	125.141
C3	C2	H7	124.987	C3	C4	C5	107.641
C3	C4	H9	127.218	C4	C3	H8	127.218
C4	C5	H10	124.987	C5	C1	H6	126.502
C5	C4	H9	125.141

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.255
2	C	-0.172
3	C	-0.224
4	C	-0.224
5	C	-0.172
6	H	0.204
7	H	0.214
8	H	0.207
9	H	0.207
10	H	0.214

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	0.035	0.035
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.386	0.000	0.000
y	0.000	-25.260	0.000
z	0.000	0.000	-27.230

Traceless
	x	y	z
x	-7.141	0.000	0.000
y	0.000	5.048	0.000
z	0.000	0.000	2.092

Polar
3z²-r²	4.185
x²-y²	-8.126
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	3.539	0.000	0.000
y	0.000	9.041	0.000
z	0.000	0.000	8.173

<r²> (average value of r²) Å²

<r²>	87.415
(<r²>)^1/2	9.350

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

using model chemistry: HSEh1PBE/6-311G*

States and conformations

Conformer 1 (D5H)

Conformer 2 (C2V)

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