CCCBDB calculation results Page

using model chemistry: HF/cc-pVDZ

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 HF/cc-pVDZ

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

Geometric Data calculated at HF/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2V)

Jump to S1C1

Energy calculated at HF/cc-pVDZ

	hartrees
Energy at 0K	-192.209570
Energy at 298.15K
HF Energy	-192.209570
Nuclear repulsion energy	148.856693

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 HF/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3408	3094	0.56
2	A₁	3397	3085	16.66
3	A₁	3368	3058	0.73
4	A₁	1728	1569	0.10
5	A₁	1551	1409	0.17
6	A₁	1208	1097	0.52
7	A₁	1125	1021	7.58
8	A₁	1078	979	3.80
9	A₁	890	808	0.38
10	A₂	1033	938	0.00
11	A₂	816	741	0.00
12	A₂	561	510	0.00
13	B₁	912	828	13.76
14	B₁	795	722	16.87
15	B₁	706	641	82.12
16	B₁	520	473	7.50
17	B₂	3380	3069	48.96
18	B₂	3369	3059	14.53
19	B₂	1491	1354	44.93
20	B₂	1385	1258	0.02
21	B₂	1237	1123	14.97
22	B₂	1013	920	2.04
23	B₂	910	827	0.01
24	B₂	4660i	4232i	30544.78

Unscaled Zero Point Vibrational Energy (zpe) 15611.4 cm^-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 14175.1 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 HF/cc-pVDZ

A	B	C
0.31109	0.28352	0.14833

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

Geometric Data calculated at HF/cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	1.225
C2	1.127	0.395
C3	0.670	-1.006
C4	-0.670	-1.006
C5	-1.127	0.395
H6	0.000	2.303
H7	2.159	0.714
H8	1.320	-1.869
H9	-1.320	-1.869
H10	-2.159	0.714

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10
C1		1.3997	2.3296	2.3296	1.3997	1.0784	2.2191	3.3631	3.3631	2.2191
C2	1.3997		1.4739	2.2792	2.2544	2.2163	1.0804	2.2717	3.3334	3.3021
C3	2.3296	1.4739		1.3407	2.2792	3.3767	2.2751	1.0794	2.1689	3.3115
C4	2.3296	2.2792	1.3407		1.4739	3.3767	3.3115	2.1689	1.0794	2.2751
C5	1.3997	2.2544	2.2792	1.4739		2.2163	3.3021	3.3334	2.2717	1.0804
H6	1.0784	2.2163	3.3767	3.3767	2.2163		2.6814	4.3755	4.3755	2.6814
H7	2.2191	1.0804	2.2751	3.3115	3.3021	2.6814		2.7153	4.3328	4.3190
H8	3.3631	2.2717	1.0794	2.1689	3.3334	4.3755	2.7153		2.6396	4.3328
H9	3.3631	3.3334	2.1689	1.0794	2.2717	4.3755	4.3328	2.6396		2.7153
H10	2.2191	3.3021	3.3115	2.2751	1.0804	2.6814	4.3190	4.3328	2.7153

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	108.300	C1	C2	H7	126.485
C1	C5	C4	108.300	C1	C5	H10	126.485
C2	C1	C5	107.284	C2	C1	H6	126.358
C2	C3	C4	108.058	C2	C3	H8	124.951
C3	C2	H7	125.215	C3	C4	C5	108.058
C3	C4	H9	126.991	C4	C3	H8	126.991
C4	C5	H10	125.215	C5	C1	H6	126.358
C5	C4	H9	124.951

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.057
2	C	0.000
3	C	-0.032
4	C	-0.032
5	C	0.000
6	H	0.017
7	H	0.030
8	H	0.022
9	H	0.022
10	H	0.030

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	-0.044	0.044
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.523	0.000	0.000
y	0.000	-25.736	0.000
z	0.000	0.000	-27.780

Traceless
	x	y	z
x	-6.765	0.000	0.000
y	0.000	4.916	0.000
z	0.000	0.000	1.849

Polar
3z²-r²	3.698
x²-y²	-7.787
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	3.135	0.000	0.000
y	0.000	14.027	0.000
z	0.000	0.000	7.523

<r²> (average value of r²) Å²

<r²>	87.902
(<r²>)^1/2	9.376

	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: HF/cc-pVDZ

States and conformations

Conformer 1 (D5H)

Conformer 2 (C2V)

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