CCCBDB calculation results Page

using model chemistry: ROHF/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 ROHF/cc-pVTZ

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

Geometric Data calculated at ROHF/cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2V)

Jump to S1C1

Energy calculated at ROHF/cc-pVTZ

	hartrees
Energy at 0K	-192.258105
Energy at 298.15K
HF Energy	-192.258105
Nuclear repulsion energy	149.584819

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 ROHF/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3387	3052	0.21
2	A₁	3377	3043	17.84
3	A₁	3349	3018	0.70
4	A₁	1715	1545	0.01
5	A₁	1548	1395	0.24
6	A₁	1220	1099	0.38
7	A₁	1129	1017	7.77
8	A₁	1077	971	3.15
9	A₁	895	806	0.35
10	A₂	1048	944	0.00
11	A₂	827	745	0.00
12	A₂	564	508	0.00
13	B₁	928	836	14.19
14	B₁	803	724	18.58
15	B₁	715	644	99.56
16	B₁	524	472	7.45
17	B₂	3362	3029	39.84
18	B₂	3350	3018	7.57
19	B₂	1503	1354	45.82
20	B₂	1409	1269	0.01
21	B₂	1265	1139	12.18
22	B₂	1013	913	0.88
23	B₂	921	830	0.01
24	B₂	2308i	2079i	2269.01

Unscaled Zero Point Vibrational Energy (zpe) 16810.4 cm^-1
Scaled (by 0.901) Zero Point Vibrational Energy (zpe) 15146.2 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 ROHF/cc-pVTZ

A	B	C
0.31428	0.28587	0.14970

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

Geometric Data calculated at ROHF/cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	1.220
C2	1.122	0.394
C3	0.667	-1.003
C4	-0.667	-1.003
C5	-1.122	0.394
H6	0.000	2.289
H7	2.146	0.709
H8	1.312	-1.857
H9	-1.312	-1.857
H10	-2.146	0.709

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10
C1		1.3932	2.3206	2.3206	1.3932	1.0694	2.2055	3.3450	3.3450	2.2055
C2	1.3932		1.4692	2.2697	2.2442	2.2025	1.0711	2.2593	3.3153	3.2830
C3	2.3206	1.4692		1.3337	2.2697	3.3589	2.2626	1.0703	2.1550	3.2928
C4	2.3206	2.2697	1.3337		1.4692	3.3589	3.2928	2.1550	1.0703	2.2626
C5	1.3932	2.2442	2.2697	1.4692		2.2025	3.2830	3.3153	2.2593	1.0711
H6	1.0694	2.2025	3.3589	3.3589	2.2025		2.6644	4.3489	4.3489	2.6644
H7	2.2055	1.0711	2.2626	3.2928	3.2830	2.6644		2.6990	4.3059	4.2913
H8	3.3450	2.2593	1.0703	2.1550	3.3153	4.3489	2.6990		2.6230	4.3059
H9	3.3450	3.3153	2.1550	1.0703	2.2593	4.3489	4.3059	2.6230		2.6990
H10	2.2055	3.2830	3.2928	2.2626	1.0711	2.6644	4.2913	4.3059	2.6990

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	126.514
C1	C5	C4	108.300	C1	C5	H10	126.514
C2	C1	C5	107.298	C2	C1	H6	126.351
C2	C3	C4	108.051	C2	C3	H8	124.913
C3	C2	H7	125.186	C3	C4	C5	108.051
C3	C4	H9	127.035	C4	C3	H8	127.035
C4	C5	H10	125.186	C5	C1	H6	126.351
C5	C4	H9	124.913

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.259
2	C	-0.102
3	C	-0.196
4	C	-0.196
5	C	-0.102
6	H	0.169
7	H	0.172
8	H	0.171
9	H	0.171
10	H	0.172

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	-0.035	0.035
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.588	0.000	0.000
y	0.000	-25.656	0.000
z	0.000	0.000	-27.811

Traceless
	x	y	z
x	-6.854	0.000	0.000
y	0.000	5.043	0.000
z	0.000	0.000	1.811

Polar
3z²-r²	3.621
x²-y²	-7.931
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	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	87.225
(<r²>)^1/2	9.339

	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: ROHF/cc-pVTZ

States and conformations

Conformer 1 (D5H)

Conformer 2 (C2V)

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