CCCBDB calculation results Page

using model chemistry: HF/LANL2DZ

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 HF/LANL2DZ

Rotational Constants (cm^-1) from geometry optimized at HF/LANL2DZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at HF/LANL2DZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2V)

Jump to S1C1

Energy calculated at HF/LANL2DZ

	hartrees
Energy at 0K	-192.139352
Energy at 298.15K	-192.144406
HF Energy	-192.139352
Nuclear repulsion energy	148.174744

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 HF/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3467	3120	1.51
2	A₁	3450	3105	31.69
3	A₁	3419	3077	0.81
4	A₁	1714	1542	0.01
5	A₁	1546	1391	0.00
6	A₁	1236	1112	1.69
7	A₁	1128	1015	13.74
8	A₁	1095	985	4.50
9	A₁	910	819	0.22
10	A₂	1069	962	0.00
11	A₂	837	753	0.00
12	A₂	567	510	0.00
13	B₁	944	850	26.08
14	B₁	835	751	30.48
15	B₁	723	650	146.76
16	B₁	531	478	8.96
17	B₂	3438	3094	8.70
18	B₂	3422	3079	6.63
19	B₂	2295	2066	1017.68
20	B₂	1508	1357	48.71
21	B₂	1425	1282	0.05
22	B₂	1248	1123	17.37
23	B₂	1030	927	5.75
24	B₂	921	829	0.00

Unscaled Zero Point Vibrational Energy (zpe) 19379.0 cm^-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 17439.2 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 HF/LANL2DZ

A	B	C
0.30660	0.28136	0.14672

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

Geometric Data calculated at HF/LANL2DZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	1.231
C2	1.138	0.397
C3	0.676	-1.012
C4	-0.676	-1.012
C5	-1.138	0.397
H6	0.000	2.299
H7	2.162	0.712
H8	1.319	-1.866
H9	-1.319	-1.866
H10	-2.162	0.712

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10
C1		1.4111	2.3424	2.3424	1.4111	1.0684	2.2228	3.3661	3.3661	2.2228
C2	1.4111		1.4831	2.2970	2.2769	2.2169	1.0705	2.2704	3.3405	3.3150
C3	2.3424	1.4831		1.3513	2.2970	3.3795	2.2762	1.0691	2.1694	3.3200
C4	2.3424	2.2970	1.3513		1.4831	3.3795	3.3200	2.1694	1.0691	2.2762
C5	1.4111	2.2769	2.2970	1.4831		2.2169	3.3150	3.3405	2.2704	1.0705
H6	1.0684	2.2169	3.3795	3.3795	2.2169		2.6815	4.3692	4.3692	2.6815
H7	2.2228	1.0705	2.2762	3.3200	3.3150	2.6815		2.7128	4.3312	4.3230
H8	3.3661	2.2704	1.0691	2.1694	3.3405	4.3692	2.7128		2.6371	4.3312
H9	3.3661	3.3405	2.1694	1.0691	2.2704	4.3692	4.3312	2.6371		2.7128
H10	2.2228	3.3150	3.3200	2.2762	1.0705	2.6815	4.3230	4.3312	2.7128

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	108.038	C1	C2	H7	126.650
C1	C5	C4	108.038	C1	C5	H10	126.650
C2	C1	C5	107.558	C2	C1	H6	126.221
C2	C3	C4	108.183	C2	C3	H8	124.849
C3	C2	H7	125.311	C3	C4	C5	108.183
C3	C4	H9	126.968	C4	C3	H8	126.968
C4	C5	H10	125.311	C5	C1	H6	126.221
C5	C4	H9	124.849

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	-0.272
2	C	-0.190
3	C	-0.240
4	C	-0.240
5	C	-0.190
6	H	0.230
7	H	0.222
8	H	0.229
9	H	0.229
10	H	0.222

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	-0.042	0.042
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.574	0.000	0.000
y	0.000	-25.798	0.000
z	0.000	0.000	-28.028

Traceless
	x	y	z
x	-7.661	0.000	0.000
y	0.000	5.503	0.000
z	0.000	0.000	2.158

Polar
3z²-r²	4.316
x²-y²	-8.776
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	2.829	0.000	0.000
y	0.000	7.307	0.000
z	0.000	0.000	6.960

<r²> (average value of r²) Å²

<r²>	88.795
(<r²>)^1/2	9.423

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

using model chemistry: HF/LANL2DZ

States and conformations

Conformer 1 (D5H)

Conformer 2 (C2V)

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