CCCBDB calculation results Page

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

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

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

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2V)

Jump to S1C1

Energy calculated at ROHF/6-31G**

	hartrees
Energy at 0K	-192.202158
Energy at 298.15K	-192.207182
HF Energy	-192.202158
Nuclear repulsion energy	149.261208

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 ROHF/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3415	2918	0.51
2	A₁	3405	2910	22.81
3	A₁	3377	2886	1.05
4	A₁	1742	1489	0.15
5	A₁	1565	1337	0.17
6	A₁	1227	1049	0.48
7	A₁	1135	970	6.44
8	A₁	1086	928	2.32
9	A₁	895	765	0.34
10	A₂	1047	894	0.00
11	A₂	823	703	0.00
12	A₂	564	482	0.00
13	B₁	920	786	13.65
14	B₁	806	689	17.58
15	B₁	714	610	80.42
16	B₁	523	447	7.76
17	B₂	8713	7446	326813.00
18	B₂	3387	2894	81.38
19	B₂	3377	2886	31.41
20	B₂	1511	1292	44.24
21	B₂	1414	1208	0.04
22	B₂	1257	1074	15.15
23	B₂	1024	875	1.27
24	B₂	916	783	0.10

Unscaled Zero Point Vibrational Energy (zpe) 22420.8 cm^-1
Scaled (by 0.8546) Zero Point Vibrational Energy (zpe) 19160.8 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 ROHF/6-31G**

A	B	C
0.31280	0.28475	0.14906

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

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

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	1.222
C2	1.125	0.394
C3	0.668	-1.005
C4	-0.668	-1.005
C5	-1.125	0.394
H6	0.000	2.294
H7	2.151	0.710
H8	1.315	-1.861
H9	-1.315	-1.861
H10	-2.151	0.710

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10
C1		1.3968	2.3254	2.3254	1.3968	1.0718	2.2111	3.3519	3.3519	2.2111
C2	1.3968		1.4719	2.2744	2.2498	2.2079	1.0735	2.2632	3.3223	3.2910
C3	2.3254	1.4719		1.3363	2.2744	3.3661	2.2672	1.0728	2.1598	3.2998
C4	2.3254	2.2744	1.3363		1.4719	3.3661	3.2998	2.1598	1.0728	2.2672
C5	1.3968	2.2498	2.2744	1.4719		2.2079	3.2910	3.3223	2.2632	1.0735
H6	1.0718	2.2079	3.3661	3.3661	2.2079		2.6713	4.3581	4.3581	2.6713
H7	2.2111	1.0735	2.2672	3.2998	3.2910	2.6713		2.7036	4.3152	4.3019
H8	3.3519	2.2632	1.0728	2.1598	3.3223	4.3581	2.7036		2.6296	4.3152
H9	3.3519	3.3223	2.1598	1.0728	2.2632	4.3581	4.3152	2.6296		2.7036
H10	2.2111	3.2910	3.2998	2.2672	1.0735	2.6713	4.3019	4.3152	2.7036

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	108.281	C1	C2	H7	126.535
C1	C5	C4	108.281	C1	C5	H10	126.535
C2	C1	C5	107.284	C2	C1	H6	126.358
C2	C3	C4	108.077	C2	C3	H8	124.854
C3	C2	H7	125.185	C3	C4	C5	108.077
C3	C4	H9	127.069	C4	C3	H8	127.069
C4	C5	H10	125.185	C5	C1	H6	126.358
C5	C4	H9	124.854

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.183
2	C	-0.122
3	C	-0.157
4	C	-0.157
5	C	-0.122
6	H	0.143
7	H	0.152
8	H	0.148
9	H	0.148
10	H	0.152

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	-32.996	0.000	0.000
y	0.000	-25.458	0.000
z	0.000	0.000	-27.387

Traceless
	x	y	z
x	-6.573	0.000	0.000
y	0.000	4.733	0.000
z	0.000	0.000	1.840

Polar
3z²-r²	3.681
x²-y²	-7.538
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	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	87.271
(<r²>)^1/2	9.342

	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: ROHF/6-31G**

States and conformations

Conformer 1 (D5H)

Conformer 2 (C2V)

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