CCCBDB calculation results Page

using model chemistry: mPW1PW91/6-311G**

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 mPW1PW91/6-311G**

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/6-311G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at mPW1PW91/6-311G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2V)

Jump to S1C1

Energy calculated at mPW1PW91/6-311G**

	hartrees
Energy at 0K	-193.462377
Energy at 298.15K
HF Energy	-193.462377
Nuclear repulsion energy	149.172732

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 mPW1PW91/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3272	3130	0.05
2	A₁	3264	3122	8.21
3	A₁	3231	3091	1.10
4	A₁	1594	1525	0.01
5	A₁	1471	1407	1.87
6	A₁	1153	1104	0.01
7	A₁	1090	1043	9.83
8	A₁	1049	1003	12.98
9	A₁	847	811	0.30
10	A₂	918	879	0.00
11	A₂	823	788	0.00
12	A₂	527	505	0.00
13	B₁	889	851	7.53
14	B₁	726	694	0.29
15	B₁	686	656	112.30
16	B₁	490	468	12.17
17	B₂	3247	3106	15.11
18	B₂	3232	3092	7.17
19	B₂	1404	1344	44.41
20	B₂	1294	1238	0.01
21	B₂	1221	1168	1.58
22	B₂	976	933	0.01
23	B₂	927	887	3.34
24	B₂	22i	21i	4.06

Unscaled Zero Point Vibrational Energy (zpe) 17154.3 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 16411.5 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 mPW1PW91/6-311G**

A	B	C
0.31200	0.28552	0.14909

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

Geometric Data calculated at mPW1PW91/6-311G**

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	1.221
C2	1.120	0.392
C3	0.677	-1.003
C4	-0.677	-1.003
C5	-1.120	0.392
H6	0.000	2.300
H7	2.153	0.714
H8	1.330	-1.862
H9	-1.330	-1.862
H10	-2.153	0.714

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10
C1		1.3937	2.3241	2.3241	1.3937	1.0788	2.2119	3.3578	3.3578	2.2119
C2	1.3937		1.4633	2.2747	2.2407	2.2123	1.0819	2.2639	3.3298	3.2893
C3	2.3241	1.4633		1.3536	2.2747	3.3708	2.2642	1.0799	2.1835	3.3099
C4	2.3241	2.2747	1.3536		1.4633	3.3708	3.3099	2.1835	1.0799	2.2642
C5	1.3937	2.2407	2.2747	1.4633		2.2123	3.2893	3.3298	2.2639	1.0819
H6	1.0788	2.2123	3.3708	3.3708	2.2123		2.6739	4.3693	4.3693	2.6739
H7	2.2119	1.0819	2.2642	3.3099	3.2893	2.6739		2.7045	4.3327	4.3063
H8	3.3578	2.2639	1.0799	2.1835	3.3298	4.3693	2.7045		2.6608	4.3327
H9	3.3578	3.3298	2.1835	1.0799	2.2639	4.3693	4.3327	2.6608		2.7045
H10	2.2119	3.2893	3.3099	2.2642	1.0819	2.6739	4.3063	4.3327	2.7045

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	108.851	C1	C2	H7	126.177
C1	C5	C4	108.851	C1	C5	H10	126.177
C2	C1	C5	107.008	C2	C1	H6	126.496
C2	C3	C4	107.645	C2	C3	H8	125.108
C3	C2	H7	124.972	C3	C4	C5	107.645
C3	C4	H9	127.246	C4	C3	H8	127.246
C4	C5	H10	124.972	C5	C1	H6	126.496
C5	C4	H9	125.108

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.155
2	C	-0.069
3	C	-0.123
4	C	-0.123
5	C	-0.069
6	H	0.102
7	H	0.113
8	H	0.106
9	H	0.106
10	H	0.113

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	0.035	0.035
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.098	0.000	0.000
y	0.000	-25.310	0.000
z	0.000	0.000	-27.299

Traceless
	x	y	z
x	-6.793	0.000	0.000
y	0.000	4.888	0.000
z	0.000	0.000	1.905

Polar
3z²-r²	3.811
x²-y²	-7.788
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	3.641	0.000	0.000
y	0.000	9.091	0.000
z	0.000	0.000	8.208

<r²> (average value of r²) Å²

<r²>	87.306
(<r²>)^1/2	9.344

	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: mPW1PW91/6-311G**

States and conformations

Conformer 1 (D5H)

Conformer 2 (C2V)

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