CCCBDB calculation results Page

using model chemistry: B3PW91/6-31G*

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 B3PW91/6-31G*

Rotational Constants (cm^-1) from geometry optimized at B3PW91/6-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3PW91/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2V)

Jump to S1C1

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-193.389173
Energy at 298.15K
HF Energy	-193.389173
Nuclear repulsion energy	148.760151

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3276	3134	0.10
2	A₁	3268	3127	12.38
3	A₁	3235	3095	1.58
4	A₁	1602	1533	0.04
5	A₁	1480	1416	1.89
6	A₁	1155	1105	0.00
7	A₁	1097	1049	9.19
8	A₁	1054	1009	9.81
9	A₁	841	805	0.29
10	A₂	902	863	0.00
11	A₂	820	784	0.00
12	A₂	526	503	0.00
13	B₁	878	840	6.52
14	B₁	719	688	1.62
15	B₁	685	655	86.46
16	B₁	489	468	11.23
17	B₂	3251	3111	19.64
18	B₂	3236	3096	9.78
19	B₂	1417	1356	41.07
20	B₂	1305	1249	0.00
21	B₂	1227	1174	1.88
22	B₂	982	939	0.22
23	B₂	930	890	2.73
24	B₂	37i	36i	4.20

Unscaled Zero Point Vibrational Energy (zpe) 17168.1 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 16424.7 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 B3PW91/6-31G*

A	B	C
0.31026	0.28401	0.14828

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	1.225
C2	1.123	0.392
C3	0.679	-1.005
C4	-0.679	-1.005
C5	-1.123	0.392
H6	0.000	2.307
H7	2.159	0.715
H8	1.337	-1.866
H9	-1.337	-1.866
H10	-2.159	0.715

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10
C1		1.3977	2.3310	2.3310	1.3977	1.0823	2.2187	3.3677	3.3677	2.2187
C2	1.3977		1.4662	2.2806	2.2457	2.2196	1.0853	2.2690	3.3393	3.2979
C3	2.3310	1.4662		1.3587	2.2806	3.3811	2.2689	1.0834	2.1922	3.3189
C4	2.3310	2.2806	1.3587		1.4662	3.3811	3.3189	2.1922	1.0834	2.2689
C5	1.3977	2.2457	2.2806	1.4662		2.2196	3.2979	3.3393	2.2690	1.0853
H6	1.0823	2.2196	3.3811	3.3811	2.2196		2.6829	4.3823	4.3823	2.6829
H7	2.2187	1.0853	2.2689	3.3189	3.2979	2.6829		2.7091	4.3454	4.3185
H8	3.3677	2.2690	1.0834	2.1922	3.3393	4.3823	2.7091		2.6730	4.3454
H9	3.3677	3.3393	2.1922	1.0834	2.2690	4.3823	4.3454	2.6730		2.7091
H10	2.2187	3.2979	3.3189	2.2689	1.0853	2.6829	4.3185	4.3454	2.7091

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	108.939	C1	C2	H7	126.181
C1	C5	C4	108.939	C1	C5	H10	126.181
C2	C1	C5	106.908	C2	C1	H6	126.546
C2	C3	C4	107.607	C2	C3	H8	125.052
C3	C2	H7	124.880	C3	C4	C5	107.607
C3	C4	H9	127.341	C4	C3	H8	127.341
C4	C5	H10	124.880	C5	C1	H6	126.546
C5	C4	H9	125.052

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.189
2	C	-0.146
3	C	-0.174
4	C	-0.174
5	C	-0.146
6	H	0.161
7	H	0.170
8	H	0.164
9	H	0.164
10	H	0.170

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	0.036	0.036
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.377	0.000	0.000
y	0.000	-25.016	0.000
z	0.000	0.000	-26.884

Traceless
	x	y	z
x	-6.428	0.000	0.000
y	0.000	4.615	0.000
z	0.000	0.000	1.813

Polar
3z²-r²	3.626
x²-y²	-7.362
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	2.727	0.000	0.000
y	0.000	8.712	0.000
z	0.000	0.000	7.860

<r²> (average value of r²) Å²

<r²>	87.392
(<r²>)^1/2	9.348

	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: B3PW91/6-31G*

States and conformations

Conformer 1 (D5H)

Conformer 2 (C2V)

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