CCCBDB calculation results Page

using model chemistry: mPW1PW91/6-31G*

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 mPW1PW91/6-31G*

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/6-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at mPW1PW91/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2V)

Jump to S1C1

Energy calculated at mPW1PW91/6-31G*

	hartrees
Energy at 0K	-193.416474
Energy at 298.15K
HF Energy	-193.416474
Nuclear repulsion energy	148.974016

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 mPW1PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3297	3126	0.11
2	A₁	3289	3119	11.12
3	A₁	3256	3088	1.46
4	A₁	1615	1532	0.05
5	A₁	1491	1414	1.76
6	A₁	1162	1102	0.00
7	A₁	1103	1046	9.35
8	A₁	1061	1006	9.61
9	A₁	845	802	0.30
10	A₂	913	865	0.00
11	A₂	824	781	0.00
12	A₂	530	502	0.00
13	B₁	884	838	6.79
14	B₁	724	687	0.44
15	B₁	690	654	90.01
16	B₁	492	467	11.40
17	B₂	3272	3103	18.42
18	B₂	3257	3089	8.92
19	B₂	1425	1352	42.12
20	B₂	1312	1245	0.00
21	B₂	1233	1170	1.58
22	B₂	986	935	0.14
23	B₂	935	887	2.49
24	B₂	36i	34i	2.63

Unscaled Zero Point Vibrational Energy (zpe) 17279.6 cm^-1
Scaled (by 0.9483) Zero Point Vibrational Energy (zpe) 16386.2 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 mPW1PW91/6-31G*

A	B	C
0.31120	0.28478	0.14870

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

Geometric Data calculated at mPW1PW91/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	1.223
C2	1.121	0.392
C3	0.678	-1.004
C4	-0.678	-1.004
C5	-1.121	0.392
H6	0.000	2.304
H7	2.156	0.714
H8	1.334	-1.864
H9	-1.334	-1.864
H10	-2.156	0.714

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10
C1		1.3958	2.3277	2.3277	1.3958	1.0807	2.2155	3.3629	3.3629	2.2155
C2	1.3958		1.4644	2.2773	2.2427	2.2164	1.0836	2.2659	3.3344	3.2932
C3	2.3277	1.4644		1.3561	2.2773	3.3763	2.2658	1.0818	2.1882	3.3139
C4	2.3277	2.2773	1.3561		1.4644	3.3763	3.3139	2.1882	1.0818	2.2658
C5	1.3958	2.2427	2.2773	1.4644		2.2164	3.2932	3.3344	2.2659	1.0836
H6	1.0807	2.2164	3.3763	3.3763	2.2164		2.6791	4.3760	4.3760	2.6791
H7	2.2155	1.0836	2.2658	3.3139	3.2932	2.6791		2.7055	4.3388	4.3123
H8	3.3629	2.2659	1.0818	2.1882	3.3344	4.3760	2.7055		2.6680	4.3388
H9	3.3629	3.3344	2.1882	1.0818	2.2659	4.3760	4.3388	2.6680		2.7055
H10	2.2155	3.2932	3.3139	2.2658	1.0836	2.6791	4.3123	4.3388	2.7055

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	108.923	C1	C2	H7	126.190
C1	C5	C4	108.923	C1	C5	H10	126.190
C2	C1	C5	106.912	C2	C1	H6	126.544
C2	C3	C4	107.621	C2	C3	H8	125.053
C3	C2	H7	124.887	C3	C4	C5	107.621
C3	C4	H9	127.326	C4	C3	H8	127.326
C4	C5	H10	124.887	C5	C1	H6	126.544
C5	C4	H9	125.053

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.197
2	C	-0.151
3	C	-0.181
4	C	-0.181
5	C	-0.151
6	H	0.167
7	H	0.177
8	H	0.170
9	H	0.170
10	H	0.177

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	-32.417	0.000	0.000
y	0.000	-24.962	0.000
z	0.000	0.000	-26.851

Traceless
	x	y	z
x	-6.510	0.000	0.000
y	0.000	4.672	0.000
z	0.000	0.000	1.838

Polar
3z²-r²	3.677
x²-y²	-7.455
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	2.723	0.000	0.000
y	0.000	8.651	0.000
z	0.000	0.000	7.778

<r²> (average value of r²) Å²

<r²>	87.183
(<r²>)^1/2	9.337

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

Conformer 1 (D5H)

Conformer 2 (C2V)

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