CCCBDB calculation results Page

using model chemistry: BLYP/TZVP

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 BLYP/TZVP

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

Geometric Data calculated at BLYP/TZVP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2V)

Jump to S1C1

Energy calculated at BLYP/TZVP

	hartrees
Energy at 0K	-193.436774
Energy at 298.15K
HF Energy	-193.436774
Nuclear repulsion energy	147.903679

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 BLYP/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3171	3163	0.04
2	A₁	3164	3156	9.91
3	A₁	3133	3125	1.39
4	A₁	1513	1509	0.19
5	A₁	1393	1389	2.45
6	A₁	1113	1110	0.00
7	A₁	1055	1052	10.93
8	A₁	1004	1001	13.30
9	A₁	829	827	0.22
10	A₂	856	853	0.00
11	A₂	785	783	0.00
12	A₂	505	504	0.00
13	B₁	841	839	7.41
14	B₁	690	688	6.18
15	B₁	649	648	102.32
16	B₁	470	469	11.10
17	B₂	3149	3141	15.60
18	B₂	3134	3126	8.48
19	B₂	1359	1356	35.93
20	B₂	1266	1263	0.00
21	B₂	1186	1183	1.57
22	B₂	950	948	0.51
23	B₂	893	891	3.07
24	B₂	50i	50i	10.13

Unscaled Zero Point Vibrational Energy (zpe) 16527.6 cm^-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 16486.3 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 BLYP/TZVP

A	B	C
0.30634	0.28078	0.14650

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

Geometric Data calculated at BLYP/TZVP

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	1.231
C2	1.131	0.396
C3	0.684	-1.012
C4	-0.684	-1.012
C5	-1.131	0.396
H6	0.000	2.315
H7	2.169	0.720
H8	1.342	-1.875
H9	-1.342	-1.875
H10	-2.169	0.720

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10
C1		1.4057	2.3444	2.3444	1.4057	1.0847	2.2283	3.3832	3.3832	2.2283
C2	1.4057		1.4770	2.2966	2.2619	2.2279	1.0876	2.2805	3.3574	3.3159
C3	2.3444	1.4770		1.3674	2.2966	3.3967	2.2816	1.0856	2.2020	3.3373
C4	2.3444	2.2966	1.3674		1.4770	3.3967	3.3373	2.2020	1.0856	2.2816
C5	1.4057	2.2619	2.2966	1.4770		2.2279	3.3159	3.3574	2.2805	1.0876
H6	1.0847	2.2279	3.3967	3.3967	2.2279		2.6925	4.3999	4.3999	2.6925
H7	2.2283	1.0876	2.2816	3.3373	3.3159	2.6925		2.7236	4.3661	4.3381
H8	3.3832	2.2805	1.0856	2.2020	3.3574	4.3999	2.7236		2.6843	4.3661
H9	3.3832	3.3574	2.2020	1.0856	2.2805	4.3999	4.3661	2.6843		2.7236
H10	2.2283	3.3159	3.3373	2.2816	1.0876	2.6925	4.3381	4.3661	2.7236

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	108.808	C1	C2	H7	126.220
C1	C5	C4	108.808	C1	C5	H10	126.220
C2	C1	C5	107.133	C2	C1	H6	126.433
C2	C3	C4	107.626	C2	C3	H8	125.034
C3	C2	H7	124.972	C3	C4	C5	107.626
C3	C4	H9	127.340	C4	C3	H8	127.340
C4	C5	H10	124.972	C5	C1	H6	126.433
C5	C4	H9	125.034

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.173
2	C	-0.069
3	C	-0.136
4	C	-0.136
5	C	-0.069
6	H	0.112
7	H	0.121
8	H	0.115
9	H	0.115
10	H	0.121

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	0.075	0.075
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.690	0.000	0.000
y	0.000	-26.324	0.000
z	0.000	0.000	-28.294

Traceless
	x	y	z
x	-6.381	0.000	0.000
y	0.000	4.668	0.000
z	0.000	0.000	1.712

Polar
3z²-r²	3.425
x²-y²	-7.366
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	4.816	0.000	0.000
y	0.000	9.820	0.000
z	0.000	0.000	9.024

<r²> (average value of r²) Å²

<r²>	89.036
(<r²>)^1/2	9.436

	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: BLYP/TZVP

States and conformations

Conformer 1 (D5H)

Conformer 2 (C2V)

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