CCCBDB calculation results Page

using model chemistry: M06-2X/6-31+G**

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/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at M06-2X/6-31+G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at M06-2X/6-31+G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2V)

Jump to S1C1

Energy calculated at M06-2X/6-31+G**

	hartrees
Energy at 0K	-193.380540
Energy at 298.15K
HF Energy	-193.380540
Nuclear repulsion energy	148.825683

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3286	3129	0.61
2	A₁	3276	3119	3.94
3	A₁	3253	3097	0.34
4	A₁	1610	1533	0.30
5	A₁	1486	1415	2.69
6	A₁	1156	1101	0.05
7	A₁	1094	1042	11.07
8	A₁	1053	1003	12.35
9	A₁	842	802	0.19
10	A₂	936	891	0.00
11	A₂	850	810	0.00
12	A₂	530	505	0.00
13	B₁	913	869	6.08
14	B₁	748	712	0.04
15	B₁	703	669	131.80
16	B₁	499	476	10.56
17	B₂	3266	3110	16.92
18	B₂	3255	3099	4.75
19	B₂	1407	1340	53.61
20	B₂	1298	1236	0.02
21	B₂	1214	1156	13.62
22	B₂	973	927	0.16
23	B₂	924	880	14.26
24	B₂	371i	353i	77.00

Unscaled Zero Point Vibrational Energy (zpe) 17100.0 cm^-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 16282.6 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 M06-2X/6-31+G**

A	B	C
0.31054	0.28415	0.14838

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

Geometric Data calculated at M06-2X/6-31+G**

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	1.224
C2	1.123	0.393
C3	0.679	-1.005
C4	-0.679	-1.005
C5	-1.123	0.393
H6	0.000	2.304
H7	2.157	0.715
H8	1.334	-1.866
H9	-1.334	-1.866
H10	-2.157	0.715

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10
C1		1.3969	2.3303	2.3303	1.3969	1.0804	2.2160	3.3657	3.3657	2.2160
C2	1.3969		1.4665	2.2805	2.2453	2.2169	1.0833	2.2687	3.3372	3.2953
C3	2.3303	1.4665		1.3585	2.2805	3.3784	2.2678	1.0817	2.1896	3.3170
C4	2.3303	2.2805	1.3585		1.4665	3.3784	3.3170	2.1896	1.0817	2.2678
C5	1.3969	2.2453	2.2805	1.4665		2.2169	3.2953	3.3372	2.2687	1.0833
H6	1.0804	2.2169	3.3784	3.3784	2.2169		2.6790	4.3786	4.3786	2.6790
H7	2.2160	1.0833	2.2678	3.3170	3.2953	2.6790		2.7094	4.3415	4.3136
H8	3.3657	2.2687	1.0817	2.1896	3.3372	4.3786	2.7094		2.6678	4.3415
H9	3.3657	3.3372	2.1896	1.0817	2.2687	4.3786	4.3415	2.6678		2.7094
H10	2.2160	3.2953	3.3170	2.2678	1.0833	2.6790	4.3136	4.3415	2.7094

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	108.918	C1	C2	H7	126.160
C1	C5	C4	108.918	C1	C5	H10	126.160
C2	C1	C5	106.965	C2	C1	H6	126.517
C2	C3	C4	107.600	C2	C3	H8	125.156
C3	C2	H7	124.922	C3	C4	C5	107.600
C3	C4	H9	127.244	C4	C3	H8	127.244
C4	C5	H10	124.922	C5	C1	H6	126.517
C5	C4	H9	125.156

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.237
2	C	-0.101
3	C	-0.185
4	C	-0.185
5	C	-0.101
6	H	0.158
7	H	0.165
8	H	0.160
9	H	0.160
10	H	0.165

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	-33.998	0.000	0.000
y	0.000	-25.670	0.000
z	0.000	0.000	-28.006

Traceless
	x	y	z
x	-7.160	0.000	0.000
y	0.000	5.332	0.000
z	0.000	0.000	1.828

Polar
3z²-r²	3.655
x²-y²	-8.328
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	5.150	0.000	0.000
y	0.000	9.872	0.000
z	0.000	0.000	8.767

<r²> (average value of r²) Å²

<r²>	88.036
(<r²>)^1/2	9.383

	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/6-31+G**

States and conformations

Conformer 1 (D5H)

Conformer 2 (C2V)

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