CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	D5H	²E₁^"
1	2	yes	C2V	²B₁

Conformer 1 (D5H)

Jump to S1C2

Energy calculated at HSEh1PBE/6-31+G**

	hartrees
Energy at 0K	-193.258175
Energy at 298.15K	-193.262292
HF Energy	-193.258175
Nuclear repulsion energy	148.810544

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 HSEh1PBE/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3282	3134	0.00
2	A₁	3258	3111	16.28
3	A₁	3243	3096	4.34
4	A₁	1523	1454	17.59
5	A₁	1403	1339	31.16
6	A₁	1152	1100	0.00
7	A₁	1074	1025	0.20
8	A₁	964	920	0.90
9	A₁	840	802	0.38
10	A₂	904	863	0.00
11	A₂	728	695	0.00
12	A₂	512	489	0.00
13	B₁	898	857	6.56
14	B₁	822	785	1.80
15	B₁	686	655	130.52
16	B₁	496	473	12.73
17	B₂	3275	3127	6.53
18	B₂	3245	3099	1.16
19	B₂	1552	1482	1.66
20	B₂	1299	1240	0.04
21	B₂	1228	1172	0.31
22	B₂	1082	1033	20.86
23	B₂	934	892	4.41
24	B₂	116	111	2.72

Unscaled Zero Point Vibrational Energy (zpe) 17257.5 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 16477.4 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 HSEh1PBE/6-31+G**

A	B	C
0.31025	0.28439	0.14838

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

Geometric Data calculated at HSEh1PBE/6-31+G**

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	1.186
C2	1.167	0.354
C3	0.741	-0.947
C4	-0.741	-0.947
C5	-1.167	0.354
H6	0.000	2.271
H7	2.192	0.703
H8	1.359	-1.837
H9	-1.359	-1.837
H10	-2.192	0.703

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10
C1		1.4338	2.2583	2.2583	1.4338	1.0850	2.2449	3.3149	3.3149	2.2449
C2	1.4338		1.3689	2.3094	2.3346	2.2449	1.0827	2.1995	3.3440	3.3776
C3	2.2583	1.3689		1.4818	2.3094	3.3025	2.1973	1.0838	2.2807	3.3652
C4	2.2583	2.3094	1.4818		1.3689	3.3025	3.3652	2.2807	1.0838	2.1973
C5	1.4338	2.3346	2.3094	1.3689		2.2449	3.3776	3.3440	2.1995	1.0827
H6	1.0850	2.2449	3.3025	3.3025	2.2449		2.6955	4.3275	4.3275	2.6955
H7	2.2449	1.0827	2.1973	3.3652	3.3776	2.6955		2.6734	4.3660	4.3844
H8	3.3149	2.1995	1.0838	2.2807	3.3440	4.3275	2.6734		2.7177	4.3660
H9	3.3149	3.3440	2.2807	1.0838	2.1995	4.3275	4.3660	2.7177		2.6734
H10	2.2449	3.3776	3.3652	2.1973	1.0827	2.6955	4.3844	4.3660	2.6734

picture of cyclopentadienyl radical state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	107.347	C1	C2	H7	125.696
C1	C5	C4	107.347	C1	C5	H10	125.696
C2	C1	C5	109.008	C2	C1	H6	125.496
C2	C3	C4	108.149	C2	C3	H8	127.089
C3	C2	H7	126.958	C3	C4	C5	108.149
C3	C4	H9	124.762	C4	C3	H8	124.762
C4	C5	H10	126.958	C5	C1	H6	125.496
C5	C4	H9	127.089

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.071
2	C	-0.229
3	C	-0.133
4	C	-0.133
5	C	-0.229
6	H	0.162
7	H	0.157
8	H	0.160
9	H	0.160
10	H	0.157

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	0.038	0.038
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.768	0.000	0.000
y	0.000	-27.772	0.000
z	0.000	0.000	-25.589

Traceless
	x	y	z
x	-7.087	0.000	0.000
y	0.000	1.906	0.000
z	0.000	0.000	5.181

Polar
3z²-r²	10.361
x²-y²	-5.995
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	5.217	0.000	0.000
y	0.000	8.834	0.000
z	0.000	0.000	9.645

<r²> (average value of r²) Å²

<r²>	87.936
(<r²>)^1/2	9.377

Conformer 2 (C2V)

Jump to S1C1

Energy calculated at HSEh1PBE/6-31+G**

	hartrees
Energy at 0K	-193.258189
Energy at 298.15K
HF Energy	-193.258189
Nuclear repulsion energy	148.818099

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 HSEh1PBE/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/6-31+G**

A	B	C
0.31025	0.28444	0.14839

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

Geometric Data calculated at HSEh1PBE/6-31+G**

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	1.224
C2	1.123	0.392
C3	0.680	-1.004
C4	-0.680	-1.004
C5	-1.123	0.392
H6	0.000	2.305
H7	2.158	0.715
H8	1.334	-1.866
H9	-1.334	-1.866
H10	-2.158	0.715

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10
C1		1.3977	2.3294	2.3294	1.3977	1.0815	2.2176	3.3659	3.3659	2.2176
C2	1.3977		1.4648	2.2800	2.2462	2.2187	1.0845	2.2679	3.3374	3.2973
C3	2.3294	1.4648		1.3591	2.2800	3.3786	2.2676	1.0826	2.1907	3.3179
C4	2.3294	2.2800	1.3591		1.4648	3.3786	3.3179	2.1907	1.0826	2.2676
C5	1.3977	2.2462	2.2800	1.4648		2.2187	3.2973	3.3374	2.2679	1.0845
H6	1.0815	2.2187	3.3786	3.3786	2.2187		2.6811	4.3797	4.3797	2.6811
H7	2.2176	1.0845	2.2676	3.3179	3.2973	2.6811		2.7093	4.3430	4.3167
H8	3.3659	2.2679	1.0826	2.1907	3.3374	4.3797	2.7093		2.6689	4.3430
H9	3.3659	3.3374	2.1907	1.0826	2.2679	4.3797	4.3430	2.6689		2.7093
H10	2.2176	3.2973	3.3179	2.2676	1.0845	2.6811	4.3167	4.3430	2.7093

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	108.904	C1	C2	H7	126.144
C1	C5	C4	108.904	C1	C5	H10	126.144
C2	C1	C5	106.938	C2	C1	H6	126.531
C2	C3	C4	107.627	C2	C3	H8	125.144
C3	C2	H7	124.952	C3	C4	C5	107.627
C3	C4	H9	127.228	C4	C3	H8	127.228
C4	C5	H10	124.952	C5	C1	H6	126.531
C5	C4	H9	125.144

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.246
2	C	-0.088
3	C	-0.186
4	C	-0.186
5	C	-0.088
6	H	0.157
7	H	0.161
8	H	0.158
9	H	0.158
10	H	0.161

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	0.034	0.034
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.767	0.000	0.000
y	0.000	-25.592	0.000
z	0.000	0.000	-27.769

Traceless
	x	y	z
x	-7.086	0.000	0.000
y	0.000	5.176	0.000
z	0.000	0.000	1.910

Polar
3z²-r²	3.820
x²-y²	-8.175
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	5.216	0.000	0.000
y	0.000	9.644	0.000
z	0.000	0.000	8.832

<r²> (average value of r²) Å²

<r²>	87.928
(<r²>)^1/2	9.377

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

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

Conformer 1 (D5H)

Conformer 2 (C2V)

	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: HSEh1PBE/6-31+G**

States and conformations

Conformer 1 (D5H)

Conformer 2 (C2V)

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