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 wB97X-D/aug-cc-pVTZ

	hartrees
Energy at 0K	-193.459344
Energy at 298.15K	-193.463484
HF Energy	-193.459344
Nuclear repulsion energy	149.447224

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 wB97X-D/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3268	3126	0.17
2	A₁	3239	3099	18.17
3	A₁	3230	3090	2.30
4	A₁	1515	1449	15.72
5	A₁	1392	1332	30.42
6	A₁	1149	1099	0.02
7	A₁	1059	1013	0.31
8	A₁	949	908	0.97
9	A₁	847	810	0.44
10	A₂	927	887	0.00
11	A₂	731	699	0.00
12	A₂	523	500	0.00
13	B₁	912	873	3.15
14	B₁	827	791	5.36
15	B₁	686	656	114.27
16	B₁	497	475	11.83
17	B₂	3260	3119	6.64
18	B₂	3227	3087	1.24
19	B₂	1549	1482	1.78
20	B₂	1289	1233	0.04
21	B₂	1216	1163	0.18
22	B₂	1070	1023	17.03
23	B₂	922	882	4.39
24	B₂	109	105	4.14

Unscaled Zero Point Vibrational Energy (zpe) 17195.1 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 16448.9 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 wB97X-D/aug-cc-pVTZ

A	B	C
0.31332	0.28641	0.14963

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

Geometric Data calculated at wB97X-D/aug-cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	1.185
C2	1.164	0.350
C3	0.736	-0.942
C4	-0.736	-0.942
C5	-1.164	0.350
H6	0.000	2.265
H7	2.183	0.697
H8	1.350	-1.829
H9	-1.350	-1.829
H10	-2.183	0.697

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10
C1		1.4328	2.2503	2.2503	1.4328	1.0804	2.2371	3.3028	3.3028	2.2371
C2	1.4328		1.3608	2.2974	2.3285	2.2415	1.0768	2.1870	3.3274	3.3656
C3	2.2503	1.3608		1.4715	2.2974	3.2904	2.1871	1.0795	2.2670	3.3480
C4	2.2503	2.2974	1.4715		1.3608	3.2904	3.3480	2.2670	1.0795	2.1871
C5	1.4328	2.3285	2.2974	1.3608		2.2415	3.3656	3.3274	2.1870	1.0768
H6	1.0804	2.2415	3.2904	3.2904	2.2415		2.6879	4.3114	4.3114	2.6879
H7	2.2371	1.0768	2.1871	3.3480	3.3656	2.6879		2.6606	4.3442	4.3668
H8	3.3028	2.1870	1.0795	2.2670	3.3274	4.3114	2.6606		2.7006	4.3442
H9	3.3028	3.3274	2.2670	1.0795	2.1870	4.3114	4.3442	2.7006		2.6606
H10	2.2371	3.3656	3.3480	2.1871	1.0768	2.6879	4.3668	4.3442	2.6606

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	107.296	C1	C2	H7	125.506
C1	C5	C4	107.296	C1	C5	H10	125.506
C2	C1	C5	108.699	C2	C1	H6	125.650
C2	C3	C4	108.354	C2	C3	H8	126.943
C3	C2	H7	127.198	C3	C4	C5	108.354
C3	C4	H9	124.702	C4	C3	H8	124.702
C4	C5	H10	127.198	C5	C1	H6	125.650
C5	C4	H9	126.943

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.352
2	C	-0.585
3	C	-0.401
4	C	-0.401
5	C	-0.585
6	H	0.447
7	H	0.474
8	H	0.464
9	H	0.464
10	H	0.474

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	0.071	0.071
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.279	0.000	0.000
y	0.000	-27.740	0.000
z	0.000	0.000	-25.524

Traceless
	x	y	z
x	-6.647	0.000	0.000
y	0.000	1.662	0.000
z	0.000	0.000	4.985

Polar
3z²-r²	9.971
x²-y²	-5.539
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	5.821	0.000	0.000
y	0.000	9.234	0.000
z	0.000	0.000	9.876

<r²> (average value of r²) Å²

<r²>	87.227
(<r²>)^1/2	9.340

Conformer 2 (C2V)

Jump to S1C1

Energy calculated at wB97X-D/aug-cc-pVTZ

	hartrees
Energy at 0K	-193.459355
Energy at 298.15K
HF Energy	-193.459355
Nuclear repulsion energy	149.446709

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 wB97X-D/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3271	3129	0.66
2	A₁	3261	3119	6.14
3	A₁	3227	3087	1.06
4	A₁	1593	1524	0.34
5	A₁	1466	1402	2.73
6	A₁	1149	1099	0.06
7	A₁	1080	1034	8.80
8	A₁	1038	993	12.65
9	A₁	848	811	0.27
10	A₂	942	901	0.00
11	A₂	823	787	0.00
12	A₂	527	504	0.00
13	B₁	896	857	8.31
14	B₁	739	707	5.54
15	B₁	686	656	107.21
16	B₁	489	468	13.35
17	B₂	3242	3102	13.55
18	B₂	3228	3088	7.40
19	B₂	1401	1340	42.41
20	B₂	1289	1233	0.01
21	B₂	1213	1160	3.04
22	B₂	964	923	0.05
23	B₂	919	879	4.91
24	B₂	54i	52i	12.25

Unscaled Zero Point Vibrational Energy (zpe) 17117.1 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 16374.2 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 wB97X-D/aug-cc-pVTZ

A	B	C
0.31327	0.28646	0.14963

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

Geometric Data calculated at wB97X-D/aug-cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	1.219
C2	1.117	0.391
C3	0.676	-1.001
C4	-0.676	-1.001
C5	-1.117	0.391
H6	0.000	2.296
H7	2.148	0.712
H8	1.327	-1.859
H9	-1.327	-1.859
H10	-2.148	0.712

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10
C1		1.3900	2.3202	2.3202	1.3900	1.0767	2.2066	3.3520	3.3520	2.2066
C2	1.3900		1.4600	2.2694	2.2333	2.2076	1.0800	2.2603	3.3219	3.2801
C3	2.3202	1.4600		1.3517	2.2694	3.3648	2.2587	1.0775	2.1789	3.3027
C4	2.3202	2.2694	1.3517		1.4600	3.3648	3.3027	2.1789	1.0775	2.2587
C5	1.3900	2.2333	2.2694	1.4600		2.2076	3.2801	3.3219	2.2603	1.0800
H6	1.0767	2.2076	3.3648	3.3648	2.2076		2.6681	4.3615	4.3615	2.6681
H7	2.2066	1.0800	2.2587	3.3027	3.2801	2.6681		2.6996	4.3228	4.2954
H8	3.3520	2.2603	1.0775	2.1789	3.3219	4.3615	2.6996		2.6537	4.3228
H9	3.3520	3.3219	2.1789	1.0775	2.2603	4.3615	4.3228	2.6537		2.6996
H10	2.2066	3.2801	3.3027	2.2587	1.0800	2.6681	4.2954	4.3228	2.6996

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	108.974	C1	C2	H7	126.144
C1	C5	C4	108.974	C1	C5	H10	126.144
C2	C1	C5	106.906	C2	C1	H6	126.547
C2	C3	C4	107.573	C2	C3	H8	125.255
C3	C2	H7	124.882	C3	C4	C5	107.573
C3	C4	H9	127.172	C4	C3	H8	127.172
C4	C5	H10	124.882	C5	C1	H6	126.547
C5	C4	H9	125.255

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.631
2	C	-0.363
3	C	-0.483
4	C	-0.483
5	C	-0.363
6	H	0.472
7	H	0.453
8	H	0.472
9	H	0.472
10	H	0.453

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	0.048	0.048
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.280	0.000	0.000
y	0.000	-25.524	0.000
z	0.000	0.000	-27.739

Traceless
	x	y	z
x	-6.648	0.000	0.000
y	0.000	4.985	0.000
z	0.000	0.000	1.663

Polar
3z²-r²	3.326
x²-y²	-7.755
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	5.824	0.000	0.000
y	0.000	9.889	0.000
z	0.000	0.000	9.236

<r²> (average value of r²) Å²

<r²>	87.226
(<r²>)^1/2	9.339

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

Conformer 1 (D5H)

Conformer 2 (C2V)

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

Conformer 1 (D5H)

Conformer 2 (C2V)

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