CCCBDB calculation results Page

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

Conformer 1 (D5H)

Jump to S1C2

Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-193.328352
Energy at 298.15K	-193.332176
HF Energy	-193.328352
Nuclear repulsion energy

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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3208	3145	0.02
2	A₁	3183	3121	32.30
3	A₁	3162	3100	11.27
4	A₁	1476	1447	14.57
5	A₁	1375	1348	21.65
6	A₁	1133	1111	0.03
7	A₁	1054	1033	0.13
8	A₁	936	918	0.39
9	A₁	833	817	0.30
10	A₂	852	835	0.00
11	A₂	684	671	0.00
12	A₂	498	488	0.00
13	B₁	844	827	4.85
14	B₁	787	772	0.92
15	B₁	663	650	75.25
16	B₁	486	476	12.31
17	B₂	3200	3137	22.82
18	B₂	3171	3109	2.44
19	B₂	1522	1492	0.47
20	B₂	1277	1252	0.03
21	B₂	1205	1181	0.71
22	B₂	1063	1042	13.00
23	B₂	924	906	5.33
24	B₂	32	31	4.94

Unscaled Zero Point Vibrational Energy (zpe) 16782.5 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 16453.5 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 B97D3/6-31G*

A	B	C
0.30656	0.28126	0.14668

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	1.192
C2	1.175	0.356
C3	0.743	-0.952
C4	-0.743	-0.952
C5	-1.175	0.356
H6	0.000	2.281
H7	2.203	0.709
H8	1.363	-1.847
H9	-1.363	-1.847
H10	-2.203	0.709

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10
C1		1.4423	2.2693	2.2693	1.4423	1.0896	2.2553	3.3302	3.3302	2.2553
C2	1.4423		1.3781	2.3222	2.3509	2.2558	1.0863	2.2108	3.3609	3.3968
C3	2.2693	1.3781		1.4860	2.3222	3.3181	2.2115	1.0882	2.2879	3.3820
C4	2.2693	2.3222	1.4860		1.3781	3.3181	3.3820	2.2879	1.0882	2.2115
C5	1.4423	2.3509	2.3222	1.3781		2.2558	3.3968	3.3609	2.2108	1.0863
H6	1.0896	2.2558	3.3181	3.3181	2.2558		2.7068	4.3473	4.3473	2.7068
H7	2.2553	1.0863	2.2115	3.3820	3.3968	2.7068		2.6900	4.3870	4.4059
H8	3.3302	2.2108	1.0882	2.2879	3.3609	4.3473	2.6900		2.7258	4.3870
H9	3.3302	3.3609	2.2879	1.0882	2.2108	4.3473	4.3870	2.7258		2.6900
H10	2.2553	3.3968	3.3820	2.2115	1.0863	2.7068	4.4059	4.3870	2.6900

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	107.322	C1	C2	H7	125.432
C1	C5	C4	107.322	C1	C5	H10	125.432
C2	C1	C5	108.687	C2	C1	H6	125.657
C2	C3	C4	108.334	C2	C3	H8	127.055
C3	C2	H7	127.246	C3	C4	C5	108.334
C3	C4	H9	124.611	C4	C3	H8	124.611
C4	C5	H10	127.246	C5	C1	H6	125.657
C5	C4	H9	127.055

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.123
2	C	-0.149
3	C	-0.135
4	C	-0.135
5	C	-0.149
6	H	0.145
7	H	0.134
8	H	0.140
9	H	0.140
10	H	0.134

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	0.053	0.053
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.218	0.000	0.000
y	0.000	-27.093	0.000
z	0.000	0.000	-25.304

Traceless
	x	y	z
x	-6.020	0.000	0.000
y	0.000	1.668	0.000
z	0.000	0.000	4.352

Polar
3z²-r²	8.704
x²-y²	-5.125
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	2.747	0.000	0.000
y	0.000	8.114	0.000
z	0.000	0.000	8.875

<r²> (average value of r²) Å²

<r²>	88.201
(<r²>)^1/2	9.392

Conformer 2 (C2V)

Jump to S1C1

Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-193.328350
Energy at 298.15K
HF Energy	-193.328350
Nuclear repulsion energy

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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3207	3144	0.05
2	A₁	3199	3136	22.85
3	A₁	3165	3103	2.22
4	A₁	1552	1521	0.00
5	A₁	1435	1407	2.47
6	A₁	1133	1111	0.00
7	A₁	1073	1052	7.16
8	A₁	1030	1010	10.39
9	A₁	834	818	0.28
10	A₂	856	839	0.00
11	A₂	789	774	0.00
12	A₂	512	502	0.00
13	B₁	838	822	5.67
14	B₁	687	673	8.81
15	B₁	657	644	68.24
16	B₁	475	465	10.64
17	B₂	3183	3121	29.17
18	B₂	3167	3105	14.66
19	B₂	1386	1359	34.15
20	B₂	1277	1251	0.00
21	B₂	1203	1179	2.17
22	B₂	963	945	0.56
23	B₂	913	895	2.51
24	B₂	92i	90i	7.38

Unscaled Zero Point Vibrational Energy (zpe) 16719.8 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 16392.1 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 B97D3/6-31G*

A	B	C
0.30654	0.28121	0.14666

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	1.231
C2	1.130	0.394
C3	0.684	-1.010
C4	-0.684	-1.010
C5	-1.130	0.394
H6	0.000	2.317
H7	2.170	0.718
H8	1.343	-1.875
H9	-1.343	-1.875
H10	-2.170	0.718

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10
C1		1.4059	2.3435	2.3435	1.4059	1.0861	2.2298	3.3840	3.3840	2.2298
C2	1.4059		1.4734	2.2941	2.2593	2.2302	1.0893	2.2791	3.3562	3.3153
C3	2.3435	1.4734		1.3687	2.2941	3.3971	2.2786	1.0871	2.2043	3.3364
C4	2.3435	2.2941	1.3687		1.4734	3.3971	3.3364	2.2043	1.0871	2.2786
C5	1.4059	2.2593	2.2941	1.4734		2.2302	3.3153	3.3562	2.2791	1.0893
H6	1.0861	2.2302	3.3971	3.3971	2.2302		2.6957	4.4020	4.4020	2.6957
H7	2.2298	1.0893	2.2786	3.3364	3.3153	2.6957		2.7210	4.3661	4.3397
H8	3.3840	2.2791	1.0871	2.2043	3.3562	4.4020	2.7210		2.6866	4.3661
H9	3.3840	3.3562	2.2043	1.0871	2.2791	4.4020	4.3661	2.6866		2.7210
H10	2.2298	3.3153	3.3364	2.2786	1.0893	2.6957	4.3397	4.3661	2.7210

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	108.967	C1	C2	H7	126.207
C1	C5	C4	108.967	C1	C5	H10	126.207
C2	C1	C5	106.944	C2	C1	H6	126.528
C2	C3	C4	107.561	C2	C3	H8	125.184
C3	C2	H7	124.826	C3	C4	C5	107.561
C3	C4	H9	127.255	C4	C3	H8	127.255
C4	C5	H10	124.826	C5	C1	H6	126.528
C5	C4	H9	125.184

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.152
2	C	-0.127
3	C	-0.144
4	C	-0.144
5	C	-0.127
6	H	0.133
7	H	0.144
8	H	0.136
9	H	0.136
10	H	0.144

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	0.045	0.045
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.220	0.000	0.000
y	0.000	-25.310	0.000
z	0.000	0.000	-27.086

Traceless
	x	y	z
x	-6.022	0.000	0.000
y	0.000	4.343	0.000
z	0.000	0.000	1.680

Polar
3z²-r²	3.359
x²-y²	-6.910
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	2.747	0.000	0.000
y	0.000	8.882	0.000
z	0.000	0.000	8.115

<r²> (average value of r²) Å²

<r²>	88.210
(<r²>)^1/2	9.392

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

using model chemistry: B97D3/6-31G*

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: B97D3/6-31G*

States and conformations

Conformer 1 (D5H)

Conformer 2 (C2V)

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