CCCBDB calculation results Page

using model chemistry: B3LYP/CEP-121G

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/CEP-121G

Rotational Constants (cm^-1) from geometry optimized at B3LYP/CEP-121G
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/CEP-121G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2V)

Jump to S1C1

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-31.137330
Energy at 298.15K
HF Energy	-31.137330
Nuclear repulsion energy	74.541541

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3231	3149	0.00
2	A₁	3218	3136	26.54
3	A₁	3179	3098	2.33
4	A₁	1544	1505	0.04
5	A₁	1431	1394	1.55
6	A₁	1132	1104	0.19
7	A₁	1075	1048	14.10
8	A₁	1029	1003	12.13
9	A₁	845	824	0.27
10	A₂	954	930	0.00
11	A₂	843	822	0.00
12	A₂	528	514	0.00
13	B₁	930	907	10.78
14	B₁	763	743	0.34
15	B₁	704	686	138.12
16	B₁	503	490	9.25
17	B₂	3199	3117	29.50
18	B₂	3181	3099	14.59
19	B₂	1390	1354	41.19
20	B₂	1302	1269	0.01
21	B₂	1207	1176	0.88
22	B₂	957	932	0.35
23	B₂	913	890	1.97
24	B₂	75i	73i	2.06

Unscaled Zero Point Vibrational Energy (zpe) 16990.6 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 16557.3 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/CEP-121G

A	B	C
0.30062	0.27621	0.14395

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	1.242
C2	1.144	0.400
C3	0.690	-1.021
C4	-0.690	-1.021
C5	-1.144	0.400
H6	0.000	2.325
H7	2.182	0.723
H8	1.346	-1.884
H9	-1.346	-1.884
H10	-2.182	0.723

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10
C1		1.4206	2.3659	2.3659	1.4206	1.0830	2.2427	3.4036	3.4036	2.2427
C2	1.4206		1.4919	2.3199	2.2881	2.2394	1.0869	2.2928	3.3790	3.3416
C3	2.3659	1.4919		1.3793	2.3199	3.4165	2.2954	1.0842	2.2111	3.3598
C4	2.3659	2.3199	1.3793		1.4919	3.4165	3.3598	2.2111	1.0842	2.2954
C5	1.4206	2.2881	2.3199	1.4919		2.2394	3.3416	3.3790	2.2928	1.0869
H6	1.0830	2.2394	3.4165	3.4165	2.2394		2.7068	4.4191	4.4191	2.7068
H7	2.2427	1.0869	2.2954	3.3598	3.3416	2.7068		2.7378	4.3868	4.3637
H8	3.4036	2.2928	1.0842	2.2111	3.3790	4.4191	2.7378		2.6924	4.3868
H9	3.4036	3.3790	2.2111	1.0842	2.2928	4.4191	4.3868	2.6924		2.7378
H10	2.2427	3.3416	3.3598	2.2954	1.0869	2.7068	4.3637	4.3868	2.7378

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	108.624	C1	C2	H7	126.345
C1	C5	C4	108.624	C1	C5	H10	126.345
C2	C1	C5	107.287	C2	C1	H6	126.356
C2	C3	C4	107.733	C2	C3	H8	125.001
C3	C2	H7	125.031	C3	C4	C5	107.733
C3	C4	H9	127.266	C4	C3	H8	127.266
C4	C5	H10	125.031	C5	C1	H6	126.356
C5	C4	H9	125.001

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.167
2	C	-0.167
3	C	-0.171
4	C	-0.171
5	C	-0.167
6	H	0.173
7	H	0.165
8	H	0.170
9	H	0.170
10	H	0.165

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	0.030	0.030
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.699	0.000	0.000
y	0.000	-25.690	0.000
z	0.000	0.000	-27.859

Traceless
	x	y	z
x	-6.925	0.000	0.000
y	0.000	5.089	0.000
z	0.000	0.000	1.836

Polar
3z²-r²	3.672
x²-y²	-8.009
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	3.783	0.000	0.000
y	0.000	9.566	0.000
z	0.000	0.000	8.519

<r²> (average value of r²) Å²

<r²>	74.928
(<r²>)^1/2	8.656

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

using model chemistry: B3LYP/CEP-121G

States and conformations

Conformer 1 (D5H)

Conformer 2 (C2V)

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