CCCBDB calculation results Page

using model chemistry: B3LYP/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 B3LYP/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at B3LYP/cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2V)

Jump to S1C1

Energy calculated at B3LYP/cc-pVDZ

	hartrees
Energy at 0K	-193.474909
Energy at 298.15K
HF Energy	-193.474909
Nuclear repulsion energy	148.188179

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 B3LYP/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3250	3153	0.02
2	A₁	3243	3145	9.62
3	A₁	3209	3112	1.29
4	A₁	1577	1529	0.00
5	A₁	1454	1410	2.18
6	A₁	1138	1104	0.02
7	A₁	1072	1040	8.70
8	A₁	1030	999	10.97
9	A₁	838	813	0.32
10	A₂	907	880	0.00
11	A₂	821	797	0.00
12	A₂	526	510	0.00
13	B₁	886	859	5.76
14	B₁	723	701	0.72
15	B₁	682	661	73.91
16	B₁	491	477	8.49
17	B₂	3225	3129	15.00
18	B₂	3210	3114	8.02
19	B₂	1389	1348	38.81
20	B₂	1277	1239	0.00
21	B₂	1202	1166	1.70
22	B₂	963	934	0.04
23	B₂	911	883	3.12
24	B₂	34i	33i	5.39

Unscaled Zero Point Vibrational Energy (zpe) 16994.6 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 16484.8 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 B3LYP/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 B3LYP/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		1.3634	2.2894	3.3935	2.2799	1.0889	2.2007	3.3336
C4	2.3380	2.2894	1.3634		1.4719	3.3935	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	3.3935	3.3935	2.2280		2.6932	4.4002	4.4002	2.6932
H7	2.2279	1.0910	2.2799	3.3336	3.3127	2.6932		2.7235	4.3650	4.3382
H8	3.3805	2.2794	1.0889	2.2007	3.3533	4.4002	2.7235		2.6822	4.3650
H9	3.3805	3.3533	2.2007	1.0889	2.2794	4.4002	4.3650	2.6822		2.7235
H10	2.2279	3.3127	3.3336	2.2799	1.0910	2.6932	4.3382	4.3650	2.7235

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	108.842	C1	C2	H7	126.182
C1	C5	C4	108.842	C1	C5	H10	126.182
C2	C1	C5	107.046	C2	C1	H6	126.477
C2	C3	C4	107.635	C2	C3	H8	125.098
C3	C2	H7	124.976	C3	C4	C5	107.635
C3	C4	H9	127.267	C4	C3	H8	127.267
C4	C5	H10	124.976	C5	C1	H6	126.477
C5	C4	H9	125.098

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/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	-5.869	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	-6.838
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	9.200	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: B3LYP/cc-pVDZ

States and conformations

Conformer 1 (D5H)

Conformer 2 (C2V)

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