CCCBDB calculation results Page

using model chemistry: M06-2X/6-311G*

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 M06-2X/6-311G*

Rotational Constants (cm^-1) from geometry optimized at M06-2X/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at M06-2X/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2V)

Jump to S1C1

Energy calculated at M06-2X/6-311G*

	hartrees
Energy at 0K	-193.409529
Energy at 298.15K
HF Energy	-193.409529
Nuclear repulsion energy	149.056677

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 M06-2X/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3276	3276	0.42
2	A₁	3267	3267	5.89
3	A₁	3240	3240	0.57
4	A₁	1606	1606	0.00
5	A₁	1481	1481	1.74
6	A₁	1158	1158	0.02
7	A₁	1094	1094	10.48
8	A₁	1050	1050	12.03
9	A₁	848	848	0.22
10	A₂	927	927	0.00
11	A₂	836	836	0.00
12	A₂	533	533	0.00
13	B₁	901	901	7.84
14	B₁	739	739	0.11
15	B₁	698	698	124.38
16	B₁	499	499	12.92
17	B₂	3254	3254	15.74
18	B₂	3242	3242	6.69
19	B₂	1407	1407	52.83
20	B₂	1301	1301	0.05
21	B₂	1216	1216	11.31
22	B₂	970	970	0.16
23	B₂	925	925	11.97
24	B₂	369i	369i	62.46

Unscaled Zero Point Vibrational Energy (zpe) 17049.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17049.4 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 M06-2X/6-311G*

A	B	C
0.31180	0.28477	0.14884

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

Geometric Data calculated at M06-2X/6-311G*

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	1.222
C2	1.121	0.393
C3	0.677	-1.004
C4	-0.677	-1.004
C5	-1.121	0.393
H6	0.000	2.301
H7	2.154	0.716
H8	1.331	-1.864
H9	-1.331	-1.864
H10	-2.154	0.716

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10
C1		1.3939	2.3268	2.3268	1.3939	1.0791	2.2123	3.3609	3.3609	2.2123
C2	1.3939		1.4659	2.2769	2.2414	2.2128	1.0821	2.2670	3.3326	3.2901
C3	2.3268	1.4659		1.3542	2.2769	3.3739	2.2667	1.0805	2.1846	3.3121
C4	2.3268	2.2769	1.3542		1.4659	3.3739	3.3121	2.1846	1.0805	2.2667
C5	1.3939	2.2414	2.2769	1.4659		2.2128	3.2901	3.3326	2.2670	1.0821
H6	1.0791	2.2128	3.3739	3.3739	2.2128		2.6742	4.3728	4.3728	2.6742
H7	2.2123	1.0821	2.2667	3.3121	3.2901	2.6742		2.7078	4.3357	4.3071
H8	3.3609	2.2670	1.0805	2.1846	3.3326	4.3728	2.7078		2.6621	4.3357
H9	3.3609	3.3326	2.1846	1.0805	2.2670	4.3728	4.3357	2.6621		2.7078
H10	2.2123	3.2901	3.3121	2.2667	1.0821	2.6742	4.3071	4.3357	2.7078

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	108.872	C1	C2	H7	126.168
C1	C5	C4	108.872	C1	C5	H10	126.168
C2	C1	C5	107.026	C2	C1	H6	126.487
C2	C3	C4	107.615	C2	C3	H8	125.136
C3	C2	H7	124.959	C3	C4	C5	107.615
C3	C4	H9	127.249	C4	C3	H8	127.249
C4	C5	H10	124.959	C5	C1	H6	126.487
C5	C4	H9	125.136

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.282
2	C	-0.184
3	C	-0.243
4	C	-0.243
5	C	-0.184
6	H	0.220
7	H	0.233
8	H	0.224
9	H	0.224
10	H	0.233

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	0.052	0.052
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.696	0.000	0.000
y	0.000	-25.349	0.000
z	0.000	0.000	-27.471

Traceless
	x	y	z
x	-7.286	0.000	0.000
y	0.000	5.234	0.000
z	0.000	0.000	2.052

Polar
3z²-r²	4.103
x²-y²	-8.347
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	3.539	0.000	0.000
y	0.000	9.152	0.000
z	0.000	0.000	8.076

<r²> (average value of r²) Å²

<r²>	87.586
(<r²>)^1/2	9.359

	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: M06-2X/6-311G*

States and conformations

Conformer 1 (D5H)

Conformer 2 (C2V)

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