CCCBDB calculation results Page

using model chemistry: HSEh1PBE/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 HSEh1PBE/6-31G

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/6-31G
See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/6-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2V)

Jump to S1C1

Energy calculated at HSEh1PBE/6-31G

	hartrees
Energy at 0K	-193.197104
Energy at 298.15K
HF Energy	-193.197104
Nuclear repulsion energy	148.403285

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 HSEh1PBE/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3316	3172	0.01
2	A₁	3304	3161	12.06
3	A₁	3269	3127	1.53
4	A₁	1606	1536	0.31
5	A₁	1480	1416	0.88
6	A₁	1170	1119	0.04
7	A₁	1113	1064	10.01
8	A₁	1066	1019	11.71
9	A₁	870	832	0.28
10	A₂	944	903	0.00
11	A₂	840	803	0.00
12	A₂	538	515	0.00
13	B₁	917	877	8.95
14	B₁	755	722	0.32
15	B₁	703	673	121.84
16	B₁	509	487	12.48
17	B₂	3286	3143	16.73
18	B₂	3270	3128	7.48
19	B₂	1427	1365	45.11
20	B₂	1337	1279	0.00
21	B₂	1239	1185	1.22
22	B₂	993	949	0.67
23	B₂	944	903	1.78
24	B₂	56i	54i	3.11

Unscaled Zero Point Vibrational Energy (zpe) 17418.6 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 16662.6 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 HSEh1PBE/6-31G

A	B	C
0.30795	0.28300	0.14747

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

Geometric Data calculated at HSEh1PBE/6-31G

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	1.226
C2	1.129	0.394
C3	0.681	-1.008
C4	-0.681	-1.008
C5	-1.129	0.394
H6	0.000	2.306
H7	2.162	0.716
H8	1.336	-1.867
H9	-1.336	-1.867
H10	-2.162	0.716

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10
C1		1.4022	2.3356	2.3356	1.4022	1.0795	2.2218	3.3697	3.3697	2.2218
C2	1.4022		1.4717	2.2896	2.2575	2.2198	1.0825	2.2709	3.3452	3.3068
C3	2.3356	1.4717		1.3626	2.2896	3.3828	2.2725	1.0805	2.1930	3.3252
C4	2.3356	2.2896	1.3626		1.4717	3.3828	3.3252	2.1930	1.0805	2.2725
C5	1.4022	2.2575	2.2896	1.4717		2.2198	3.3068	3.3452	2.2709	1.0825
H6	1.0795	2.2198	3.3828	3.3828	2.2198		2.6840	4.3816	4.3816	2.6840
H7	2.2218	1.0825	2.2725	3.3252	3.3068	2.6840		2.7117	4.3488	4.3247
H8	3.3697	2.2709	1.0805	2.1930	3.3452	4.3816	2.7117		2.6727	4.3488
H9	3.3697	3.3452	2.1930	1.0805	2.2709	4.3816	4.3488	2.6727		2.7117
H10	2.2218	3.3068	3.3252	2.2725	1.0825	2.6840	4.3247	4.3488	2.7117

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	108.694	C1	C2	H7	126.334
C1	C5	C4	108.694	C1	C5	H10	126.334
C2	C1	C5	107.215	C2	C1	H6	126.392
C2	C3	C4	107.699	C2	C3	H8	124.983
C3	C2	H7	124.972	C3	C4	C5	107.699
C3	C4	H9	127.319	C4	C3	H8	127.319
C4	C5	H10	124.972	C5	C1	H6	126.392
C5	C4	H9	124.983

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.185
2	C	-0.158
3	C	-0.177
4	C	-0.177
5	C	-0.158
6	H	0.168
7	H	0.174
8	H	0.170
9	H	0.170
10	H	0.174

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	0.032	0.032
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.815	0.000	0.000
y	0.000	-25.147	0.000
z	0.000	0.000	-27.110

Traceless
	x	y	z
x	-6.686	0.000	0.000
y	0.000	4.815	0.000
z	0.000	0.000	1.871

Polar
3z²-r²	3.743
x²-y²	-7.668
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	2.467	0.000	0.000
y	0.000	8.623	0.000
z	0.000	0.000	7.659

<r²> (average value of r²) Å²

<r²>	87.882
(<r²>)^1/2	9.375

	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: HSEh1PBE/6-31G

States and conformations

Conformer 1 (D5H)

Conformer 2 (C2V)

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