CCCBDB calculation results Page

using model chemistry: B1B95/3-21G

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 B1B95/3-21G

Rotational Constants (cm^-1) from geometry optimized at B1B95/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at B1B95/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2V)

Jump to S1C1

Energy calculated at B1B95/3-21G

	hartrees
Energy at 0K	-192.295803
Energy at 298.15K
HF Energy	-192.295803
Nuclear repulsion energy	148.568231

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 B1B95/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3318	3174	0.00
2	A₁	3306	3163	4.87
3	A₁	3271	3129	1.09
4	A₁	1588	1519	0.56
5	A₁	1447	1385	0.32
6	A₁	1169	1118	0.10
7	A₁	1102	1055	11.29
8	A₁	1036	991	10.40
9	A₁	877	839	0.20
10	A₂	941	900	0.00
11	A₂	833	797	0.00
12	A₂	535	512	0.00
13	B₁	918	878	8.46
14	B₁	748	716	0.40
15	B₁	697	667	137.90
16	B₁	506	484	14.58
17	B₂	3287	3145	6.78
18	B₂	3271	3130	4.94
19	B₂	1412	1350	46.88
20	B₂	1332	1275	0.00
21	B₂	1235	1181	1.40
22	B₂	983	940	1.70
23	B₂	927	887	1.20
24	B₂	87i	83i	7.32

Unscaled Zero Point Vibrational Energy (zpe) 17325.8 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 16575.6 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 B1B95/3-21G

A	B	C
0.30925	0.28280	0.14772

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

Geometric Data calculated at B1B95/3-21G

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	1.225
C2	1.127	0.397
C3	0.679	-1.010
C4	-0.679	-1.010
C5	-1.127	0.397
H6	0.000	2.300
H7	2.157	0.717
H8	1.334	-1.864
H9	-1.334	-1.864
H10	-2.157	0.717

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10
C1		1.3985	2.3350	2.3350	1.3985	1.0759	2.2161	3.3643	3.3643	2.2161
C2	1.3985		1.4761	2.2888	2.2544	2.2124	1.0787	2.2702	3.3418	3.3000
C3	2.3350	1.4761		1.3572	2.2888	3.3789	2.2732	1.0767	2.1863	3.3201
C4	2.3350	2.2888	1.3572		1.4761	3.3789	3.3201	2.1863	1.0767	2.2732
C5	1.3985	2.2544	2.2888	1.4761		2.2124	3.3000	3.3418	2.2702	1.0787
H6	1.0759	2.2124	3.3789	3.3789	2.2124		2.6760	4.3729	4.3729	2.6760
H7	2.2161	1.0787	2.2732	3.3201	3.3000	2.6760		2.7093	4.3415	4.3145
H8	3.3643	2.2702	1.0767	2.1863	3.3418	4.3729	2.7093		2.6675	4.3415
H9	3.3643	3.3418	2.1863	1.0767	2.2702	4.3729	4.3415	2.6675		2.7093
H10	2.2161	3.3000	3.3201	2.2732	1.0787	2.6760	4.3145	4.3415	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	108.604	C1	C2	H7	126.431
C1	C5	C4	108.604	C1	C5	H10	126.431
C2	C1	C5	107.410	C2	C1	H6	126.295
C2	C3	C4	107.691	C2	C3	H8	124.834
C3	C2	H7	124.965	C3	C4	C5	107.691
C3	C4	H9	127.475	C4	C3	H8	127.475
C4	C5	H10	124.965	C5	C1	H6	126.295
C5	C4	H9	124.834

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.237
2	C	-0.194
3	C	-0.221
4	C	-0.221
5	C	-0.194
6	H	0.209
7	H	0.218
8	H	0.211
9	H	0.211
10	H	0.218

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	0.066	0.066
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.584	0.000	0.000
y	0.000	-24.850	0.000
z	0.000	0.000	-26.738

Traceless
	x	y	z
x	-7.790	0.000	0.000
y	0.000	5.311	0.000
z	0.000	0.000	2.479

Polar
3z²-r²	4.957
x²-y²	-8.734
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	2.020	0.000	0.000
y	0.000	8.245	0.000
z	0.000	0.000	7.339

<r²> (average value of r²) Å²

<r²>	87.758
(<r²>)^1/2	9.368

	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: B1B95/3-21G

States and conformations

Conformer 1 (D5H)

Conformer 2 (C2V)

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