CCCBDB calculation results Page

using model chemistry: B3LYPultrafine/cc-pVDZ

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/cc-pVDZ

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

Geometric Data calculated at B3LYPultrafine/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2V)

Jump to S1C1

Energy calculated at B3LYPultrafine/cc-pVDZ

	hartrees
Energy at 0K	-193.474910
Energy at 298.15K
HF Energy	-193.474910
Nuclear repulsion energy	148.188188

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3249	3152	0.02
2	A₁	3241	3144	9.64
3	A₁	3208	3112	1.27
4	A₁	1576	1529	0.00
5	A₁	1454	1411	2.18
6	A₁	1138	1104	0.02
7	A₁	1072	1040	8.71
8	A₁	1030	999	10.96
9	A₁	838	813	0.32
10	A₂	907	879	0.00
11	A₂	821	797	0.00
12	A₂	526	511	0.00
13	B₁	885	859	5.66
14	B₁	722	700	0.71
15	B₁	681	661	74.02
16	B₁	492	477	8.47
17	B₂	3224	3128	15.20
18	B₂	3209	3113	7.81
19	B₂	1389	1348	38.83
20	B₂	1277	1239	0.00
21	B₂	1202	1166	1.72
22	B₂	963	934	0.04
23	B₂	911	884	3.12
24	B₂	26i	26i	5.38

Unscaled Zero Point Vibrational Energy (zpe) 16994.9 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 16485.1 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/cc-pVDZ

A	B	C
0.30773	0.28205	0.14716

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

Geometric Data calculated at B3LYPultrafine/cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	1.228
C2	1.128	0.394
C3	0.682	-1.009
C4	-0.682	-1.009
C5	-1.128	0.394
H6	0.000	2.316
H7	2.169	0.719
H8	1.341	-1.875
H9	-1.341	-1.875
H10	-2.169	0.719

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10
C1		1.4024	2.3380	2.3380	1.4024	1.0878	2.2279	3.3805	3.3805	2.2279
C2	1.4024		1.4719	2.2894	2.2553	2.2280	1.0910	2.2794	3.3533	3.3127
C3	2.3380	1.4719		1.3635	2.2894	3.3934	2.2799	1.0889	2.2007	3.3336
C4	2.3380	2.2894	1.3635		1.4719	3.3934	3.3336	2.2007	1.0889	2.2799
C5	1.4024	2.2553	2.2894	1.4719		2.2280	3.3127	3.3533	2.2794	1.0910
H6	1.0878	2.2280	3.3934	3.3934	2.2280		2.6932	4.4002	4.4002	2.6932
H7	2.2279	1.0910	2.2799	3.3336	3.3127	2.6932		2.7234	4.3650	4.3382
H8	3.3805	2.2794	1.0889	2.2007	3.3533	4.4002	2.7234		2.6822	4.3650
H9	3.3805	3.3533	2.2007	1.0889	2.2794	4.4002	4.3650	2.6822		2.7234
H10	2.2279	3.3127	3.3336	2.2799	1.0910	2.6932	4.3382	4.3650	2.7234

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	108.843	C1	C2	H7	126.183
C1	C5	C4	108.843	C1	C5	H10	126.183
C2	C1	C5	107.046	C2	C1	H6	126.477
C2	C3	C4	107.634	C2	C3	H8	125.099
C3	C2	H7	124.974	C3	C4	C5	107.634
C3	C4	H9	127.267	C4	C3	H8	127.267
C4	C5	H10	124.974	C5	C1	H6	126.477
C5	C4	H9	125.099

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.003
2	C	0.044
3	C	0.017
4	C	0.017
5	C	0.044
6	H	-0.034
7	H	-0.017
8	H	-0.028
9	H	-0.028
10	H	-0.017

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	0.047	0.047
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.711	0.000	0.000
y	0.000	-25.872	0.000
z	0.000	0.000	-27.810

Traceless
	x	y	z
x	-5.870	0.000	0.000
y	0.000	4.388	0.000
z	0.000	0.000	1.481

Polar
3z²-r²	2.963
x²-y²	-6.839
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	3.157	0.000	0.000
y	0.000	9.199	0.000
z	0.000	0.000	8.367

<r²> (average value of r²) Å²

<r²>	88.376
(<r²>)^1/2	9.401

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

using model chemistry: B3LYPultrafine/cc-pVDZ

States and conformations

Conformer 1 (D5H)

Conformer 2 (C2V)

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