CCCBDB calculation results Page

using model chemistry: ROHF/6-31+G**

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 ROHF/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at ROHF/6-31+G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at ROHF/6-31+G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2V)

Jump to S1C1

Energy calculated at ROHF/6-31+G**

	hartrees
Energy at 0K	-192.199621
Energy at 298.15K
HF Energy	-192.199621
Nuclear repulsion energy	149.131905

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 ROHF/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3430	2936	0.60
2	A₁	3420	2927	19.37
3	A₁	3395	2906	0.38
4	A₁	1725	1476	0.24
5	A₁	1560	1335	0.54
6	A₁	1228	1051	0.73
7	A₁	1136	972	8.73
8	A₁	1087	931	3.21
9	A₁	895	766	0.29
10	A₂	1045	895	0.00
11	A₂	828	709	0.00
12	A₂	561	481	0.00
13	B₁	925	791	16.70
14	B₁	806	689	23.64
15	B₁	715	612	128.80
16	B₁	522	447	7.98
17	B₂	3406	2916	67.97
18	B₂	3396	2906	7.18
19	B₂	1513	1295	46.32
20	B₂	1417	1213	0.06
21	B₂	1265	1082	16.05
22	B₂	1024	877	1.28
23	B₂	921	788	0.27
24	B₂	4524i	3872i	32639.90

Unscaled Zero Point Vibrational Energy (zpe) 15848.0 cm^-1
Scaled (by 0.8559) Zero Point Vibrational Energy (zpe) 13564.3 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 ROHF/6-31+G**

A	B	C
0.31191	0.28454	0.14880

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

Geometric Data calculated at ROHF/6-31+G**

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	1.223
C2	1.126	0.394
C3	0.670	-1.005
C4	-0.670	-1.005
C5	-1.126	0.394
H6	0.000	2.295
H7	2.152	0.710
H8	1.317	-1.861
H9	-1.317	-1.861
H10	-2.152	0.710

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10
C1		1.3985	2.3270	2.3270	1.3985	1.0720	2.2124	3.3536	3.3536	2.2124
C2	1.3985		1.4720	2.2771	2.2526	2.2096	1.0733	2.2634	3.3249	3.2935
C3	2.3270	1.4720		1.3399	2.2771	3.3678	2.2669	1.0727	2.1631	3.3025
C4	2.3270	2.2771	1.3399		1.4720	3.3678	3.3025	2.1631	1.0727	2.2669
C5	1.3985	2.2526	2.2771	1.4720		2.2096	3.2935	3.3249	2.2634	1.0733
H6	1.0720	2.2096	3.3678	3.3678	2.2096		2.6728	4.3599	4.3599	2.6728
H7	2.2124	1.0733	2.2669	3.3025	3.2935	2.6728		2.7036	4.3178	4.3041
H8	3.3536	2.2634	1.0727	2.1631	3.3249	4.3599	2.7036		2.6333	4.3178
H9	3.3536	3.3249	2.1631	1.0727	2.2634	4.3599	4.3178	2.6333		2.7036
H10	2.2124	3.2935	3.3025	2.2669	1.0733	2.6728	4.3041	4.3178	2.7036

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	108.294	C1	C2	H7	126.533
C1	C5	C4	108.294	C1	C5	H10	126.533
C2	C1	C5	107.294	C2	C1	H6	126.353
C2	C3	C4	108.059	C2	C3	H8	124.869
C3	C2	H7	125.174	C3	C4	C5	108.059
C3	C4	H9	127.072	C4	C3	H8	127.072
C4	C5	H10	125.174	C5	C1	H6	126.353
C5	C4	H9	124.869

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.370
2	C	-0.126
3	C	-0.273
4	C	-0.273
5	C	-0.126
6	H	0.231
7	H	0.235
8	H	0.234
9	H	0.234
10	H	0.235

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	-0.028	0.028
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.319	0.000	0.000
y	0.000	-25.806	0.000
z	0.000	0.000	-28.124

Traceless
	x	y	z
x	-7.354	0.000	0.000
y	0.000	5.415	0.000
z	0.000	0.000	1.938

Polar
3z²-r²	3.877
x²-y²	-8.513
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	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	87.884
(<r²>)^1/2	9.375

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C5H5 (cyclopentadienyl radical)

using model chemistry: ROHF/6-31+G**

States and conformations

Conformer 1 (D5H)

Conformer 2 (C2V)

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