CCCBDB calculation results Page

using model chemistry: B1B95/6-31G**

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 B1B95/6-31G**

Rotational Constants (cm^-1) from geometry optimized at B1B95/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at B1B95/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2V)

Jump to S1C1

Energy calculated at B1B95/6-31G**

	hartrees
Energy at 0K	-193.365537
Energy at 298.15K
HF Energy	-193.365537
Nuclear repulsion energy	149.272688

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 B1B95/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3297	3148	0.36
2	A₁	3290	3141	10.89
3	A₁	3253	3106	1.70
4	A₁	1622	1548	0.04
5	A₁	1496	1428	2.07
6	A₁	1164	1111	0.01
7	A₁	1103	1053	8.45
8	A₁	1062	1014	9.92
9	A₁	838	800	0.27
10	A₂	909	868	0.00
11	A₂	829	791	0.00
12	A₂	526	503	0.00
13	B₁	889	849	6.04
14	B₁	726	693	1.75
15	B₁	690	659	83.95
16	B₁	488	466	10.84
17	B₂	3271	3124	16.06
18	B₂	3254	3107	11.38
19	B₂	1430	1365	40.90
20	B₂	1308	1249	0.01
21	B₂	1233	1177	2.49
22	B₂	995	950	0.10
23	B₂	934	892	3.55
24	B₂	70i	67i	6.99

Unscaled Zero Point Vibrational Energy (zpe) 17267.1 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 16486.6 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 B1B95/6-31G**

A	B	C
0.31261	0.28588	0.14932

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

Geometric Data calculated at B1B95/6-31G**

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	1.221
C2	1.118	0.391
C3	0.677	-1.002
C4	-0.677	-1.002
C5	-1.118	0.391
H6	0.000	2.301
H7	2.152	0.713
H8	1.333	-1.861
H9	-1.333	-1.861
H10	-2.152	0.713

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10
C1		1.3924	2.3233	2.3233	1.3924	1.0798	2.2113	3.3575	3.3575	2.2113
C2	1.3924		1.4607	2.2720	2.2360	2.2128	1.0830	2.2618	3.3285	3.2859
C3	2.3233	1.4607		1.3544	2.2720	3.3709	2.2615	1.0809	2.1864	3.3082
C4	2.3233	2.2720	1.3544		1.4607	3.3709	3.3082	2.1864	1.0809	2.2615
C5	1.3924	2.2360	2.2720	1.4607		2.2128	3.2859	3.3285	2.2618	1.0830
H6	1.0798	2.2128	3.3709	3.3709	2.2128		2.6745	4.3696	4.3696	2.6745
H7	2.2113	1.0830	2.2615	3.3082	3.2859	2.6745		2.7004	4.3325	4.3042
H8	3.3575	2.2618	1.0809	2.1864	3.3285	4.3696	2.7004		2.6667	4.3325
H9	3.3575	3.3285	2.1864	1.0809	2.2618	4.3696	4.3325	2.6667		2.7004
H10	2.2113	3.2859	3.3082	2.2615	1.0830	2.6745	4.3042	4.3325	2.7004

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	109.022	C1	C2	H7	126.128
C1	C5	C4	109.022	C1	C5	H10	126.128
C2	C1	C5	106.828	C2	C1	H6	126.586
C2	C3	C4	107.564	C2	C3	H8	125.060
C3	C2	H7	124.850	C3	C4	C5	107.564
C3	C4	H9	127.376	C4	C3	H8	127.376
C4	C5	H10	124.850	C5	C1	H6	126.586
C5	C4	H9	125.060

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.176
2	C	-0.146
3	C	-0.167
4	C	-0.167
5	C	-0.146
6	H	0.156
7	H	0.166
8	H	0.159
9	H	0.159
10	H	0.166

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	0.056	0.056
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.307	0.000	0.000
y	0.000	-25.063	0.000
z	0.000	0.000	-26.920

Traceless
	x	y	z
x	-6.315	0.000	0.000
y	0.000	4.550	0.000
z	0.000	0.000	1.765

Polar
3z²-r²	3.530
x²-y²	-7.244
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	2.715	0.000	0.000
y	0.000	8.652	0.000
z	0.000	0.000	7.808

<r²> (average value of r²) Å²

<r²>	86.919
(<r²>)^1/2	9.323

	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: B1B95/6-31G**

States and conformations

Conformer 1 (D5H)

Conformer 2 (C2V)

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