CCCBDB calculation results Page

using model chemistry: B3LYP/cc-pVTZ

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 B3LYP/cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at B3LYP/cc-pVTZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2V)

Jump to S1C1

Energy calculated at B3LYP/cc-pVTZ

	hartrees
Energy at 0K	-193.533477
Energy at 298.15K
HF Energy	-193.533477
Nuclear repulsion energy	149.097471

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 B3LYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3243	3135	0.03
2	A₁	3235	3127	9.08
3	A₁	3204	3097	1.11
4	A₁	1572	1520	0.04
5	A₁	1448	1399	2.02
6	A₁	1146	1108	0.01
7	A₁	1085	1048	9.49
8	A₁	1035	1000	11.28
9	A₁	849	821	0.26
10	A₂	913	882	0.00
11	A₂	823	795	0.00
12	A₂	528	511	0.00
13	B₁	891	861	6.58
14	B₁	725	700	1.46
15	B₁	681	659	100.70
16	B₁	491	475	10.09
17	B₂	3220	3112	15.52
18	B₂	3205	3098	7.18
19	B₂	1403	1356	38.65
20	B₂	1304	1261	0.00
21	B₂	1219	1178	1.63
22	B₂	969	937	0.34
23	B₂	920	890	3.24
24	B₂	19i	18i	6.90

Unscaled Zero Point Vibrational Energy (zpe) 17044.8 cm^-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 16475.5 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 B3LYP/cc-pVTZ

A	B	C
0.31158	0.28514	0.14889

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

Geometric Data calculated at B3LYP/cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	1.221
C2	1.122	0.393
C3	0.677	-1.004
C4	-0.677	-1.004
C5	-1.122	0.393
H6	0.000	2.298
H7	2.152	0.715
H8	1.330	-1.862
H9	-1.330	-1.862
H10	-2.152	0.715

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10
C1		1.3943	2.3258	2.3258	1.3943	1.0771	2.2111	3.3575	3.3575	2.2111
C2	1.3943		1.4656	2.2774	2.2432	2.2110	1.0799	2.2641	3.3307	3.2897
C3	2.3258	1.4656		1.3545	2.2774	3.3708	2.2649	1.0780	2.1830	3.3107
C4	2.3258	2.2774	1.3545		1.4656	3.3708	3.3107	2.1830	1.0780	2.2649
C5	1.3943	2.2432	2.2774	1.4656		2.2110	3.2897	3.3307	2.2641	1.0799
H6	1.0771	2.2110	3.3708	3.3708	2.2110		2.6720	4.3674	4.3674	2.6720
H7	2.2111	1.0799	2.2649	3.3107	3.2897	2.6720		2.7045	4.3320	4.3047
H8	3.3575	2.2641	1.0780	2.1830	3.3307	4.3674	2.7045		2.6603	4.3320
H9	3.3575	3.3307	2.1830	1.0780	2.2641	4.3674	4.3320	2.6603		2.7045
H10	2.2111	3.2897	3.3107	2.2649	1.0799	2.6720	4.3047	4.3320	2.7045

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	108.800	C1	C2	H7	126.199
C1	C5	C4	108.800	C1	C5	H10	126.199
C2	C1	C5	107.104	C2	C1	H6	126.448
C2	C3	C4	107.648	C2	C3	H8	125.077
C3	C2	H7	125.001	C3	C4	C5	107.648
C3	C4	H9	127.275	C4	C3	H8	127.275
C4	C5	H10	125.001	C5	C1	H6	126.448
C5	C4	H9	125.077

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.182
2	C	-0.063
3	C	-0.138
4	C	-0.138
5	C	-0.063
6	H	0.113
7	H	0.120
8	H	0.115
9	H	0.115
10	H	0.120

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	0.054	0.054
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.160	0.000	0.000
y	0.000	-25.899	0.000
z	0.000	0.000	-27.928

Traceless
	x	y	z
x	-6.247	0.000	0.000
y	0.000	4.645	0.000
z	0.000	0.000	1.602

Polar
3z²-r²	3.204
x²-y²	-7.261
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	4.401	0.000	0.000
y	0.000	9.481	0.000
z	0.000	0.000	8.724

<r²> (average value of r²) Å²

<r²>	87.640
(<r²>)^1/2	9.362

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

Conformer 1 (D5H)

Conformer 2 (C2V)

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