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	-193.250543
Energy at 298.15K	-193.254505
HF Energy	-193.250543
Nuclear repulsion energy	148.966490

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	3288	3138	0.37
2	A₁	3280	3130	8.34
3	A₁	3244	3096	1.56
4	A₁	1611	1538	0.06
5	A₁	1487	1419	1.84
6	A₁	1157	1104	0.00
7	A₁	1097	1047	8.75
8	A₁	1057	1009	9.97
9	A₁	843	804	0.32
10	A₂	912	871	0.00
11	A₂	823	786	0.00
12	A₂	528	504	0.00
13	B₁	884	844	6.54
14	B₁	725	692	0.47
15	B₁	689	657	84.81
16	B₁	490	468	10.99
17	B₂	3262	3112	13.55
18	B₂	3245	3097	9.53
19	B₂	1417	1352	42.06
20	B₂	1303	1243	0.00
21	B₂	1228	1172	1.60
22	B₂	983	938	0.10
23	B₂	931	889	2.65
24	B₂	29	28	2.98

Unscaled Zero Point Vibrational Energy (zpe) 17257.2 cm^-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 16468.5 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
0.31117	0.28479	0.14870

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	1.223
C2	1.121	0.392
C3	0.678	-1.004
C4	-0.678	-1.004
C5	-1.121	0.392
H6	0.000	2.304
H7	2.157	0.714
H8	1.334	-1.865
H9	-1.334	-1.865
H10	-2.157	0.714

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10
C1		1.3958	2.3276	2.3276	1.3958	1.0811	2.2159	3.3635	3.3635	2.2159
C2	1.3958		1.4641	2.2771	2.2426	2.2168	1.0843	2.2664	3.3346	3.2937
C3	2.3276	1.4641		1.3564	2.2771	3.3765	2.2663	1.0823	2.1887	3.3146
C4	2.3276	2.2771	1.3564		1.4641	3.3765	3.3146	2.1887	1.0823	2.2663
C5	1.3958	2.2426	2.2771	1.4641		2.2168	3.2937	3.3346	2.2664	1.0843
H6	1.0811	2.2168	3.3765	3.3765	2.2168		2.6794	4.3769	4.3769	2.6794
H7	2.2159	1.0843	2.2663	3.3146	3.2937	2.6794		2.7067	4.3398	4.3132
H8	3.3635	2.2664	1.0823	2.1887	3.3346	4.3769	2.7067		2.6680	4.3398
H9	3.3635	3.3346	2.1887	1.0823	2.2664	4.3769	4.3398	2.6680		2.7067
H10	2.2159	3.2937	3.3146	2.2663	1.0843	2.6794	4.3132	4.3398	2.7067

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	108.935	C1	C2	H7	126.161
C1	C5	C4	108.935	C1	C5	H10	126.161
C2	C1	C5	106.899	C2	C1	H6	126.550
C2	C3	C4	107.616	C2	C3	H8	125.090
C3	C2	H7	124.905	C3	C4	C5	107.616
C3	C4	H9	127.295	C4	C3	H8	127.295
C4	C5	H10	124.905	C5	C1	H6	126.550
C5	C4	H9	125.090

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.149
2	C	-0.105
3	C	-0.133
4	C	-0.133
5	C	-0.105
6	H	0.120
7	H	0.130
8	H	0.123
9	H	0.123
10	H	0.130

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	0.030	0.030
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.397	0.000	0.000
y	0.000	-25.108	0.000
z	0.000	0.000	-26.979

Traceless
	x	y	z
x	-6.354	0.000	0.000
y	0.000	4.581	0.000
z	0.000	0.000	1.773

Polar
3z²-r²	3.546
x²-y²	-7.290
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	2.779	0.000	0.000
y	0.000	8.745	0.000
z	0.000	0.000	7.877

<r²> (average value of r²) Å²

<r²>	87.243
(<r²>)^1/2	9.340

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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)