CCCBDB calculation results Page

using model chemistry: B3LYPultrafine/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 B3LYPultrafine/6-31G*

Rotational Constants (cm^-1) from geometry optimized at B3LYPultrafine/6-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYPultrafine/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2V)

Jump to S1C1

Energy calculated at B3LYPultrafine/6-31G*

	hartrees
Energy at 0K	-193.462325
Energy at 298.15K
HF Energy	-193.462325
Nuclear repulsion energy	148.557550

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 B3LYPultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3263	3126	0.04
2	A₁	3255	3119	15.07
3	A₁	3224	3089	1.66
4	A₁	1594	1527	0.00
5	A₁	1470	1408	2.01
6	A₁	1153	1104	0.00
7	A₁	1095	1049	8.67
8	A₁	1047	1003	8.42
9	A₁	845	809	0.27
10	A₂	901	863	0.00
11	A₂	819	785	0.00
12	A₂	529	507	0.00
13	B₁	879	842	6.04
14	B₁	720	689	1.51
15	B₁	686	657	74.49
16	B₁	494	473	9.62
17	B₂	3240	3104	22.06
18	B₂	3225	3090	9.36
19	B₂	1418	1359	37.01
20	B₂	1311	1256	0.00
21	B₂	1228	1176	1.81
22	B₂	978	937	0.56
23	B₂	927	888	2.32
24	B₂	25i	24i	4.66

Unscaled Zero Point Vibrational Energy (zpe) 17137.5 cm^-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 16417.7 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 B3LYPultrafine/6-31G*

A	B	C
0.30934	0.28317	0.14784

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

Geometric Data calculated at B3LYPultrafine/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	1.226
C2	1.125	0.394
C3	0.680	-1.007
C4	-0.680	-1.007
C5	-1.125	0.394
H6	0.000	2.308
H7	2.161	0.716
H8	1.338	-1.868
H9	-1.338	-1.868
H10	-2.161	0.716

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10
C1		1.3995	2.3344	2.3344	1.3995	1.0821	2.2204	3.3706	3.3706	2.2204
C2	1.3995		1.4697	2.2848	2.2500	2.2206	1.0849	2.2714	3.3434	3.3017
C3	2.3344	1.4697		1.3602	2.2848	3.3843	2.2719	1.0831	2.1936	3.3227
C4	2.3344	2.2848	1.3602		1.4697	3.3843	3.3227	2.1936	1.0831	2.2719
C5	1.3995	2.2500	2.2848	1.4697		2.2206	3.3017	3.3434	2.2714	1.0849
H6	1.0821	2.2206	3.3843	3.3843	2.2206		2.6843	4.3849	4.3849	2.6843
H7	2.2204	1.0849	2.2719	3.3227	3.3017	2.6843		2.7117	4.3491	4.3219
H8	3.3706	2.2714	1.0831	2.1936	3.3434	4.3849	2.7117		2.6751	4.3491
H9	3.3706	3.3434	2.1936	1.0831	2.2714	4.3849	4.3491	2.6751		2.7117
H10	2.2204	3.3017	3.3227	2.2719	1.0849	2.6843	4.3219	4.3491	2.7117

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	108.878	C1	C2	H7	126.223
C1	C5	C4	108.878	C1	C5	H10	126.223
C2	C1	C5	107.001	C2	C1	H6	126.500
C2	C3	C4	107.622	C2	C3	H8	125.004
C3	C2	H7	124.899	C3	C4	C5	107.622
C3	C4	H9	127.375	C4	C3	H8	127.375
C4	C5	H10	124.899	C5	C1	H6	126.500
C5	C4	H9	125.004

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.152
2	C	-0.118
3	C	-0.141
4	C	-0.141
5	C	-0.118
6	H	0.128
7	H	0.139
8	H	0.132
9	H	0.132
10	H	0.139

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	0.045	0.045
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.272	0.000	0.000
y	0.000	-25.412	0.000
z	0.000	0.000	-27.273

Traceless
	x	y	z
x	-5.930	0.000	0.000
y	0.000	4.360	0.000
z	0.000	0.000	1.570

Polar
3z²-r²	3.139
x²-y²	-6.860
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	2.703	0.000	0.000
y	0.000	8.727	0.000
z	0.000	0.000	7.882

<r²> (average value of r²) Å²

<r²>	87.723
(<r²>)^1/2	9.366

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

Conformer 1 (D5H)

Conformer 2 (C2V)

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