CCCBDB calculation results Page

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	CS	²A^'

State

Conformation

minimum conformation

conformer description

state description

yes

²A^'

Conformer 1 (D3H)

Jump to S1C2

Vibrational Frequencies calculated at PBEPBEultrafine/6-31G*

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-115.794323
Energy at 298.15K	-115.795839
HF Energy	-115.794323
Nuclear repulsion energy	57.532695

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 PBEPBEultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3229	3175	0.37
2	A'	2996	2947	67.56
3	A'	1641	1614	0.27
4	A'	1236	1215	10.66
5	A'	982	966	17.89
6	A'	898	883	6.26
7	A'	577	567	55.88
8	A"	3184	3131	0.02
9	A"	1002	985	28.11
10	A"	951	935	1.84
11	A"	833	819	0.26
12	A"	672	661	25.34

Unscaled Zero Point Vibrational Energy (zpe) 9099.1 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 8949.0 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 PBEPBEultrafine/6-31G*

A	B	C
1.04424	0.87865	0.49173

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.038	0.894	0.000
H2	0.757	1.659	0.000
C3	-0.038	-0.420	0.662
C4	-0.038	-0.420	-0.662
H5	-0.039	-0.990	1.590
H6	-0.039	-0.990	-1.590

Atom - Atom Distances (Å)

	C1	H2	C3	C4	H5	H6
C1		1.1035	1.4711	1.4711	2.4654	2.4654
H2	1.1035		2.3221	2.3221	3.1908	3.1908
C3	1.4711	2.3221		1.3244	1.0891	2.3233
C4	1.4711	2.3221	1.3244		2.3233	1.0891
H5	2.4654	3.1908	1.0891	2.3233		3.1800
H6	2.4654	3.1908	2.3233	1.0891	3.1800

picture of cyclopropenyl radical state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	63.248	C1	C3	H5	148.338
C1	C4	C3	63.248	C1	C4	H6	148.338
H2	C1	C3	128.261	H2	C1	C4	128.261
C3	C1	C4	53.505	C3	C4	H6	148.414
C4	C3	H5	148.414

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.229
2	H	0.138
3	C	-0.113
4	C	-0.113
5	H	0.158
6	H	0.158

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.643	-1.325	0.000	1.473
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-18.712	1.188	0.000
y	1.188	-18.005	0.000
z	0.000	0.000	-15.449

Traceless
	x	y	z
x	-1.985	1.188	0.000
y	1.188	-0.925	0.000
z	0.000	0.000	2.910

Polar
3z²-r²	5.820
x²-y²	-0.707
xy	1.188
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	2.236	0.369	0.000
y	0.369	4.690	0.000
z	0.000	0.000	4.784

<r²> (average value of r²) Å²

<r²>	33.403
(<r²>)^1/2	5.780

	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 C3H3 (cyclopropenyl radical)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

Conformer 1 (D3H)

Conformer 2 (CS)

All results from a given calculation for C₃H₃ (cyclopropenyl radical)