CCCBDB calculation results Page

using model chemistry: B3LYP/6-31G**

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 B3LYP/6-31G**

Rotational Constants (cm^-1) from geometry optimized at B3LYP/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2V)

Jump to S1C1

Energy calculated at B3LYP/6-31G**

	hartrees
Energy at 0K	-193.470567
Energy at 298.15K
HF Energy	-193.470567
Nuclear repulsion energy	148.595242

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 B3LYP/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3261	3133	0.09
2	A₁	3253	3126	12.59
3	A₁	3220	3094	1.71
4	A₁	1591	1529	0.00
5	A₁	1467	1410	2.05
6	A₁	1150	1105	0.00
7	A₁	1092	1049	8.39
8	A₁	1044	1004	8.61
9	A₁	844	811	0.29
10	A₂	906	870	0.00
11	A₂	822	789	0.00
12	A₂	529	508	0.00
13	B₁	883	849	5.83
14	B₁	723	694	1.07
15	B₁	687	661	72.04
16	B₁	493	474	9.27
17	B₂	3237	3110	17.42
18	B₂	3221	3095	10.08
19	B₂	1413	1357	36.91
20	B₂	1306	1255	0.00
21	B₂	1225	1177	1.73
22	B₂	976	938	0.51
23	B₂	925	889	2.41
24	B₂	31i	30i	4.78

Unscaled Zero Point Vibrational Energy (zpe) 17118.3 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 16447.3 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 B3LYP/6-31G**

A	B	C
0.30949	0.28328	0.14790

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

Geometric Data calculated at B3LYP/6-31G**

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	1.226
C2	1.125	0.394
C3	0.680	-1.007
C4	-0.680	-1.007
C5	-1.125	0.394
H6	0.000	2.307
H7	2.160	0.716
H8	1.337	-1.867
H9	-1.337	-1.867
H10	-2.160	0.716

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10
C1		1.3993	2.3340	2.3340	1.3993	1.0812	2.2195	3.3695	3.3695	2.2195
C2	1.3993		1.4695	2.2844	2.2497	2.2196	1.0843	2.2708	3.3421	3.3007
C3	2.3340	1.4695		1.3599	2.2844	3.3830	2.2714	1.0823	2.1924	3.3218
C4	2.3340	2.2844	1.3599		1.4695	3.3830	3.3218	2.1924	1.0823	2.2714
C5	1.3993	2.2497	2.2844	1.4695		2.2196	3.3007	3.3421	2.2708	1.0843
H6	1.0812	2.2196	3.3830	3.3830	2.2196		2.6828	4.3831	4.3831	2.6828
H7	2.2195	1.0843	2.2714	3.3218	3.3007	2.6828		2.7114	4.3474	4.3202
H8	3.3695	2.2708	1.0823	2.1924	3.3421	4.3831	2.7114		2.6730	4.3474
H9	3.3695	3.3421	2.1924	1.0823	2.2708	4.3831	4.3474	2.6730		2.7114
H10	2.2195	3.3007	3.3218	2.2714	1.0843	2.6828	4.3202	4.3474	2.7114

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	108.874	C1	C2	H7	126.206
C1	C5	C4	108.874	C1	C5	H10	126.206
C2	C1	C5	107.006	C2	C1	H6	126.497
C2	C3	C4	107.623	C2	C3	H8	125.030
C3	C2	H7	124.920	C3	C4	C5	107.623
C3	C4	H9	127.347	C4	C3	H8	127.347
C4	C5	H10	124.920	C5	C1	H6	126.497
C5	C4	H9	125.030

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.107
2	C	-0.073
3	C	-0.096
4	C	-0.096
5	C	-0.073
6	H	0.083
7	H	0.094
8	H	0.086
9	H	0.086
10	H	0.094

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	0.046	0.046
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	-25.468	0.000
z	0.000	0.000	-27.319

Traceless
	x	y	z
x	-5.824	0.000	0.000
y	0.000	4.300	0.000
z	0.000	0.000	1.524

Polar
3z²-r²	3.048
x²-y²	-6.750
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	2.759	0.000	0.000
y	0.000	8.794	0.000
z	0.000	0.000	7.945

<r²> (average value of r²) Å²

<r²>	87.696
(<r²>)^1/2	9.365

	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: B3LYP/6-31G**

States and conformations

Conformer 1 (D5H)

Conformer 2 (C2V)

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