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	-193.322424
Energy at 298.15K
HF Energy	-193.322424
Nuclear repulsion energy	148.710157

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	3322	3168	0.00
2	A₁	3310	3157	12.46
3	A₁	3273	3121	1.67
4	A₁	1613	1539	0.23
5	A₁	1484	1416	1.03
6	A₁	1172	1118	0.01
7	A₁	1116	1064	9.39
8	A₁	1067	1018	12.01
9	A₁	864	824	0.26
10	A₂	944	900	0.00
11	A₂	847	807	0.00
12	A₂	535	510	0.00
13	B₁	924	881	8.03
14	B₁	757	722	0.01
15	B₁	705	672	118.95
16	B₁	505	482	12.04
17	B₂	3291	3139	15.75
18	B₂	3274	3122	8.94
19	B₂	1434	1367	44.27
20	B₂	1338	1277	0.01
21	B₂	1240	1183	1.86
22	B₂	1000	954	0.60
23	B₂	945	901	2.71
24	B₂	94i	90i	7.25

Unscaled Zero Point Vibrational Energy (zpe) 17432.6 cm^-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 16625.4 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 B1B95/6-31G

A	B	C
0.30940	0.28404	0.14809

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	1.224
C2	1.126	0.394
C3	0.680	-1.006
C4	-0.680	-1.006
C5	-1.126	0.394
H6	0.000	2.302
H7	2.157	0.715
H8	1.335	-1.863
H9	-1.335	-1.863
H10	-2.157	0.715

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10
C1		1.3988	2.3315	2.3315	1.3988	1.0775	2.2168	3.3634	3.3634	2.2168
C2	1.3988		1.4687	2.2846	2.2512	2.2153	1.0806	2.2663	3.3386	3.2987
C3	2.3315	1.4687		1.3605	2.2846	3.3768	2.2677	1.0785	2.1898	3.3185
C4	2.3315	2.2846	1.3605		1.4687	3.3768	3.3185	2.1898	1.0785	2.2677
C5	1.3988	2.2512	2.2846	1.4687		2.2153	3.2987	3.3386	2.2663	1.0806
H6	1.0775	2.2153	3.3768	3.3768	2.2153		2.6782	4.3733	4.3733	2.6782
H7	2.2168	1.0806	2.2677	3.3185	3.2987	2.6782		2.7057	4.3405	4.3149
H8	3.3634	2.2663	1.0785	2.1898	3.3386	4.3733	2.7057		2.6697	4.3405
H9	3.3634	3.3386	2.1898	1.0785	2.2663	4.3733	4.3405	2.6697		2.7057
H10	2.2168	3.2987	3.3185	2.2677	1.0806	2.6782	4.3149	4.3405	2.7057

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	108.771	C1	C2	H7	126.295
C1	C5	C4	108.771	C1	C5	H10	126.295
C2	C1	C5	107.155	C2	C1	H6	126.423
C2	C3	C4	107.652	C2	C3	H8	124.977
C3	C2	H7	124.934	C3	C4	C5	107.652
C3	C4	H9	127.371	C4	C3	H8	127.371
C4	C5	H10	124.934	C5	C1	H6	126.423
C5	C4	H9	124.977

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.167
2	C	-0.158
3	C	-0.166
4	C	-0.166
5	C	-0.158
6	H	0.160
7	H	0.166
8	H	0.162
9	H	0.162
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	0.058	0.058
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.666	0.000	0.000
y	0.000	-25.159	0.000
z	0.000	0.000	-27.097

Traceless
	x	y	z
x	-6.538	0.000	0.000
y	0.000	4.723	0.000
z	0.000	0.000	1.815

Polar
3z²-r²	3.630
x²-y²	-7.507
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	2.457	0.000	0.000
y	0.000	8.603	0.000
z	0.000	0.000	7.656

<r²> (average value of r²) Å²

<r²>	87.562
(<r²>)^1/2	9.357

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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)