CCCBDB calculation results Page

using model chemistry: B1B95/TZVP

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 B1B95/TZVP

Rotational Constants (cm^-1) from geometry optimized at B1B95/TZVP
See section I.F.4 to change rotational constant units

Geometric Data calculated at B1B95/TZVP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2V)

Jump to S1C1

Energy calculated at B1B95/TZVP

	hartrees
Energy at 0K	-193.426831
Energy at 298.15K
HF Energy	-193.426831
Nuclear repulsion energy	149.620605

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 B1B95/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3280	3139	0.14
2	A₁	3272	3131	5.75
3	A₁	3237	3097	1.06
4	A₁	1599	1530	0.05
5	A₁	1472	1408	2.47
6	A₁	1156	1107	0.03
7	A₁	1094	1047	10.47
8	A₁	1050	1005	13.85
9	A₁	845	808	0.25
10	A₂	905	866	0.00
11	A₂	824	788	0.00
12	A₂	519	496	0.00
13	B₁	883	845	7.58
14	B₁	726	695	1.27
15	B₁	682	653	113.34
16	B₁	481	460	11.22
17	B₂	3254	3114	10.90
18	B₂	3238	3098	7.68
19	B₂	1412	1351	43.74
20	B₂	1300	1244	0.01
21	B₂	1224	1172	2.32
22	B₂	984	942	0.04
23	B₂	929	889	4.39
24	B₂	59i	56i	9.32

Unscaled Zero Point Vibrational Energy (zpe) 17152.6 cm^-1
Scaled (by 0.9569) Zero Point Vibrational Energy (zpe) 16413.3 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 B1B95/TZVP

A	B	C
0.31400	0.28719	0.15000

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

Geometric Data calculated at B1B95/TZVP

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	1.217
C2	1.116	0.391
C3	0.675	-1.000
C4	-0.675	-1.000
C5	-1.116	0.391
H6	0.000	2.294
H7	2.147	0.712
H8	1.328	-1.857
H9	-1.328	-1.857
H10	-2.147	0.712

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10
C1		1.3888	2.3174	2.3174	1.3888	1.0764	2.2052	3.3485	3.3485	2.2052
C2	1.3888		1.4586	2.2676	2.2324	2.2061	1.0795	2.2574	3.3206	3.2787
C3	2.3174	1.4586		1.3504	2.2676	3.3618	2.2576	1.0775	2.1790	3.3006
C4	2.3174	2.2676	1.3504		1.4586	3.3618	3.3006	2.1790	1.0775	2.2576
C5	1.3888	2.2324	2.2676	1.4586		2.2061	3.2787	3.3206	2.2574	1.0795
H6	1.0764	2.2061	3.3618	3.3618	2.2061		2.6661	4.3577	4.3577	2.6661
H7	2.2052	1.0795	2.2576	3.3006	3.2787	2.6661		2.6964	4.3215	4.2933
H8	3.3485	2.2574	1.0775	2.1790	3.3206	4.3577	2.6964		2.6565	4.3215
H9	3.3485	3.3206	2.1790	1.0775	2.2574	4.3577	4.3215	2.6565		2.6964
H10	2.2052	3.2787	3.3006	2.2576	1.0795	2.6661	4.2933	4.3215	2.6964

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	108.919	C1	C2	H7	126.142
C1	C5	C4	108.919	C1	C5	H10	126.142
C2	C1	C5	106.966	C2	C1	H6	126.517
C2	C3	C4	107.598	C2	C3	H8	125.094
C3	C2	H7	124.939	C3	C4	C5	107.598
C3	C4	H9	127.308	C4	C3	H8	127.308
C4	C5	H10	124.939	C5	C1	H6	126.517
C5	C4	H9	125.094

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.209
2	C	-0.071
3	C	-0.158
4	C	-0.158
5	C	-0.071
6	H	0.130
7	H	0.136
8	H	0.132
9	H	0.132
10	H	0.136

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	0.064	0.064
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.269	0.000	0.000
y	0.000	-25.526	0.000
z	0.000	0.000	-27.577

Traceless
	x	y	z
x	-6.717	0.000	0.000
y	0.000	4.897	0.000
z	0.000	0.000	1.820

Polar
3z²-r²	3.640
x²-y²	-7.743
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	4.663	0.000	0.000
y	0.000	9.380	0.000
z	0.000	0.000	8.500

<r²> (average value of r²) Å²

<r²>	87.031
(<r²>)^1/2	9.329

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

using model chemistry: B1B95/TZVP

States and conformations

Conformer 1 (D5H)

Conformer 2 (C2V)

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