CCCBDB calculation results Page

using model chemistry: mPW1PW91/aug-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 mPW1PW91/aug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/aug-cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2V)

Jump to S1C1

Energy calculated at mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-193.439486
Energy at 298.15K
HF Energy	-193.439486
Nuclear repulsion energy	148.625447

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 mPW1PW91/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3280	3143	0.02
2	A₁	3272	3135	6.16
3	A₁	3238	3103	0.90
4	A₁	1585	1519	0.18
5	A₁	1465	1404	3.29
6	A₁	1149	1101	0.03
7	A₁	1081	1035	7.78
8	A₁	1043	1000	13.77
9	A₁	837	803	0.32
10	A₂	892	854	0.00
11	A₂	808	775	0.00
12	A₂	522	500	0.00
13	B₁	863	827	7.68
14	B₁	713	684	0.93
15	B₁	675	647	114.35
16	B₁	483	463	11.11
17	B₂	3254	3119	12.67
18	B₂	3239	3104	6.74
19	B₂	1389	1331	40.41
20	B₂	1274	1221	0.01
21	B₂	1208	1157	1.41
22	B₂	972	932	0.01
23	B₂	919	881	3.75
24	B₂	32i	31i	4.40

Unscaled Zero Point Vibrational Energy (zpe) 17063.7 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 16352.1 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 mPW1PW91/aug-cc-pVDZ

A	B	C
0.30950	0.28381	0.14805

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	1.225
C2	1.124	0.392
C3	0.680	-1.005
C4	-0.680	-1.005
C5	-1.124	0.392
H6	0.000	2.310
H7	2.163	0.717
H8	1.337	-1.870
H9	-1.337	-1.870
H10	-2.163	0.717

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10
C1		1.3989	2.3311	2.3311	1.3989	1.0851	2.2220	3.3713	3.3713	2.2220
C2	1.3989		1.4663	2.2821	2.2486	2.2228	1.0883	2.2726	3.3431	3.3034
C3	2.3311	1.4663		1.3600	2.2821	3.3839	2.2725	1.0863	2.1945	3.3238
C4	2.3311	2.2821	1.3600		1.4663	3.3839	3.3238	2.1945	1.0863	2.2725
C5	1.3989	2.2486	2.2821	1.4663		2.2228	3.3034	3.3431	2.2726	1.0883
H6	1.0851	2.2228	3.3839	3.3839	2.2228		2.6865	4.3886	4.3886	2.6865
H7	2.2220	1.0883	2.2725	3.3238	3.3034	2.6865		2.7158	4.3522	4.3263
H8	3.3713	2.2726	1.0863	2.1945	3.3431	4.3886	2.7158		2.6735	4.3522
H9	3.3713	3.3431	2.1945	1.0863	2.2726	4.3886	4.3522	2.6735		2.7158
H10	2.2220	3.3034	3.3238	2.2725	1.0883	2.6865	4.3263	4.3522	2.7158

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	108.874	C1	C2	H7	126.146
C1	C5	C4	108.874	C1	C5	H10	126.146
C2	C1	C5	106.973	C2	C1	H6	126.514
C2	C3	C4	107.639	C2	C3	H8	125.161
C3	C2	H7	124.980	C3	C4	C5	107.639
C3	C4	H9	127.200	C4	C3	H8	127.200
C4	C5	H10	124.980	C5	C1	H6	126.514
C5	C4	H9	125.161

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.409
2	C	0.379
3	C	0.385
4	C	0.385
5	C	0.379
6	H	-0.395
7	H	-0.381
8	H	-0.390
9	H	-0.390
10	H	-0.381

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	0.037	0.037
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.494	0.000	0.000
y	0.000	-25.629	0.000
z	0.000	0.000	-27.777

Traceless
	x	y	z
x	-6.791	0.000	0.000
y	0.000	5.006	0.000
z	0.000	0.000	1.785

Polar
3z²-r²	3.570
x²-y²	-7.864
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	5.809	0.000	0.000
y	0.000	9.971	0.000
z	0.000	0.000	9.365

<r²> (average value of r²) Å²

<r²>	88.067
(<r²>)^1/2	9.384

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

Conformer 1 (D5H)

Conformer 2 (C2V)

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