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 B97D3/aug-cc-pVTZ

	hartrees
Energy at 0K	-193.399697
Energy at 298.15K	-193.403548
HF Energy	-193.399697
Nuclear repulsion energy	148.476275

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3195	3146	0.00
2	A₁	3171	3123	22.06
3	A₁	3151	3103	7.80
4	A₁	1452	1429	15.49
5	A₁	1353	1332	20.88
6	A₁	1125	1108	0.01
7	A₁	1043	1027	0.21
8	A₁	925	910	0.87
9	A₁	836	823	0.33
10	A₂	869	856	0.00
11	A₂	694	683	0.00
12	A₂	498	491	0.00
13	B₁	863	850	5.65
14	B₁	795	783	0.81
15	B₁	661	651	106.40
16	B₁	483	475	11.13
17	B₂	3188	3139	12.33
18	B₂	3159	3111	1.42
19	B₂	1494	1471	2.00
20	B₂	1261	1241	0.04
21	B₂	1192	1174	0.49
22	B₂	1047	1031	15.49
23	B₂	914	900	5.98
24	B₂	21	21	6.54

Unscaled Zero Point Vibrational Energy (zpe) 16693.8 cm^-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 16438.4 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 B97D3/aug-cc-pVTZ

A	B	C
0.30852	0.28322	0.14766

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

Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	1.189
C2	1.171	0.355
C3	0.741	-0.949
C4	-0.741	-0.949
C5	-1.171	0.355
H6	0.000	2.274
H7	2.194	0.704
H8	1.360	-1.839
H9	-1.360	-1.839
H10	-2.194	0.704

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10
C1		1.4379	2.2633	2.2633	1.4379	1.0846	2.2472	3.3190	3.3190	2.2472
C2	1.4379		1.3730	2.3144	2.3419	2.2481	1.0815	2.2012	3.3489	3.3834
C3	2.2633	1.3730		1.4822	2.3144	3.3072	2.2015	1.0833	2.2815	3.3692
C4	2.2633	2.3144	1.4822		1.3730	3.3072	3.3692	2.2815	1.0833	2.2015
C5	1.4379	2.3419	2.3144	1.3730		2.2481	3.3834	3.3489	2.2012	1.0815
H6	1.0846	2.2481	3.3072	3.3072	2.2481		2.6977	4.3313	4.3313	2.6977
H7	2.2472	1.0815	2.2015	3.3692	3.3834	2.6977		2.6762	4.3703	4.3886
H8	3.3190	2.2012	1.0833	2.2815	3.3489	4.3313	2.6762		2.7201	4.3703
H9	3.3190	3.3489	2.2815	1.0833	2.2012	4.3313	4.3703	2.7201		2.6762
H10	2.2472	3.3834	3.3692	2.2015	1.0815	2.6977	4.3886	4.3703	2.6762

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	107.232	C1	C2	H7	125.655
C1	C5	C4	107.232	C1	C5	H10	125.655
C2	C1	C5	109.049	C2	C1	H6	125.476
C2	C3	C4	108.244	C2	C3	H8	126.912
C3	C2	H7	127.113	C3	C4	C5	108.244
C3	C4	H9	124.844	C4	C3	H8	124.844
C4	C5	H10	127.113	C5	C1	H6	125.476
C5	C4	H9	126.912

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.340
2	C	-0.398
3	C	-0.290
4	C	-0.290
5	C	-0.398
6	H	0.371
7	H	0.328
8	H	0.345
9	H	0.345
10	H	0.328

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	0.060	0.060
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.281	0.000	0.000
y	0.000	-28.144	0.000
z	0.000	0.000	-26.052

Traceless
	x	y	z
x	-6.183	0.000	0.000
y	0.000	1.522	0.000
z	0.000	0.000	4.661

Polar
3z²-r²	9.321
x²-y²	-5.137
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	5.969	0.000	0.000
y	0.000	9.758	0.000
z	0.000	0.000	10.225

<r²> (average value of r²) Å²

<r²>	88.317
(<r²>)^1/2	9.398

Conformer 2 (C2V)

Jump to S1C1

Energy calculated at B97D3/aug-cc-pVTZ

	hartrees
Energy at 0K	-193.399710
Energy at 298.15K
HF Energy	-193.399710
Nuclear repulsion energy	148.468232

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3195	3146	0.00
2	A₁	3188	3139	12.24
3	A₁	3154	3105	1.37
4	A₁	1526	1503	0.55
5	A₁	1408	1387	3.28
6	A₁	1125	1108	0.02
7	A₁	1060	1044	6.96
8	A₁	1015	1000	14.37
9	A₁	837	824	0.25
10	A₂	874	861	0.00
11	A₂	796	784	0.00
12	A₂	509	501	0.00
13	B₁	856	843	6.88
14	B₁	696	685	5.21
15	B₁	657	647	101.84
16	B₁	473	465	10.10
17	B₂	3172	3123	19.41
18	B₂	3155	3107	10.66
19	B₂	1366	1345	34.54
20	B₂	1260	1241	0.00
21	B₂	1190	1172	1.77
22	B₂	952	938	0.39
23	B₂	903	889	3.29
24	B₂	77i	76i	9.32

Unscaled Zero Point Vibrational Energy (zpe) 16644.8 cm^-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 16390.1 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/aug-cc-pVTZ

A	B	C
0.30850	0.28317	0.14765

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

Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	1.226
C2	1.127	0.393
C3	0.682	-1.007
C4	-0.682	-1.007
C5	-1.127	0.393
H6	0.000	2.307
H7	2.162	0.716
H8	1.336	-1.869
H9	-1.336	-1.869
H10	-2.162	0.716

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10
C1		1.4011	2.3348	2.3348	1.4011	1.0812	2.2212	3.3711	3.3711	2.2212
C2	1.4011		1.4694	2.2873	2.2536	2.2210	1.0843	2.2719	3.3442	3.3045
C3	2.3348	1.4694		1.3633	2.2873	3.3837	2.2718	1.0822	2.1941	3.3250
C4	2.3348	2.2873	1.3633		1.4694	3.3837	3.3250	2.1941	1.0822	2.2718
C5	1.4011	2.2536	2.2873	1.4694		2.2210	3.3045	3.3442	2.2719	1.0843
H6	1.0812	2.2210	3.3837	3.3837	2.2210		2.6842	4.3847	4.3847	2.6842
H7	2.2212	1.0843	2.2718	3.3250	3.3045	2.6842		2.7140	4.3496	4.3238
H8	3.3711	2.2719	1.0822	2.1941	3.3442	4.3847	2.7140		2.6721	4.3496
H9	3.3711	3.3442	2.1941	1.0822	2.2719	4.3847	4.3496	2.6721		2.7140
H10	2.2212	3.3045	3.3250	2.2718	1.0843	2.6842	4.3238	4.3496	2.7140

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	108.831	C1	C2	H7	126.204
C1	C5	C4	108.831	C1	C5	H10	126.204
C2	C1	C5	107.068	C2	C1	H6	126.466
C2	C3	C4	107.635	C2	C3	H8	125.159
C3	C2	H7	124.965	C3	C4	C5	107.635
C3	C4	H9	127.206	C4	C3	H8	127.206
C4	C5	H10	124.965	C5	C1	H6	126.466
C5	C4	H9	125.159

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.435
2	C	-0.313
3	C	-0.328
4	C	-0.328
5	C	-0.313
6	H	0.327
7	H	0.362
8	H	0.333
9	H	0.333
10	H	0.362

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	0.052	0.052
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.283	0.000	0.000
y	0.000	-26.058	0.000
z	0.000	0.000	-28.138

Traceless
	x	y	z
x	-6.185	0.000	0.000
y	0.000	4.653	0.000
z	0.000	0.000	1.532

Polar
3z²-r²	3.064
x²-y²	-7.225
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	5.970	0.000	0.000
y	0.000	10.235	0.000
z	0.000	0.000	9.757

<r²> (average value of r²) Å²

<r²>	88.324
(<r²>)^1/2	9.398

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

using model chemistry: B97D3/aug-cc-pVTZ

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/aug-cc-pVTZ

States and conformations

Conformer 1 (D5H)

Conformer 2 (C2V)

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