CCCBDB calculation results Page

using model chemistry: HSEh1PBE/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 HSEh1PBE/6-31G*

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/6-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at HSEh1PBE/6-31G*

	hartrees
Energy at 0K	-115.817660
Energy at 298.15K	-115.819280
HF Energy	-115.817660
Nuclear repulsion energy	58.034492

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 HSEh1PBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3336	3172	0.05
2	A'	3101	2949	65.36
3	A'	1706	1622	0.25
4	A'	1282	1219	10.65
5	A'	1021	971	17.77
6	A'	933	887	6.10
7	A'	616	585	63.90
8	A"	3289	3128	0.55
9	A"	1052	1000	24.83
10	A"	999	951	3.09
11	A"	882	839	0.27
12	A"	736	700	32.24

Unscaled Zero Point Vibrational Energy (zpe) 9475.9 cm^-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 9011.6 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 HSEh1PBE/6-31G*

A	B	C
1.06347	0.89343	0.50018

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

Geometric Data calculated at HSEh1PBE/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.037	0.886	0.000
H2	0.747	1.649	0.000
C3	-0.037	-0.417	0.656
C4	-0.037	-0.417	-0.656
H5	-0.040	-0.981	1.577
H6	-0.040	-0.981	-1.577

Atom - Atom Distances (Å)

	C1	H2	C3	C4	H5	H6
C1		1.0940	1.4586	1.4586	2.4439	2.4439
H2	1.0940		2.3049	2.3049	3.1658	3.1658
C3	1.4586	2.3049		1.3120	1.0803	2.3035
C4	1.4586	2.3049	1.3120		2.3035	1.0803
H5	2.4439	3.1658	1.0803	2.3035		3.1549
H6	2.4439	3.1658	2.3035	1.0803	3.1549

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	63.273	C1	C3	H5	148.192
C1	C4	C3	63.273	C1	C4	H6	148.192
H2	C1	C3	128.526	H2	C1	C4	128.526
C3	C1	C4	53.454	C3	C4	H6	148.535
C4	C3	H5	148.535

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.238
2	H	0.152
3	C	-0.140
4	C	-0.140
5	H	0.183
6	H	0.183

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

	x	y	z	Total
	0.640	-1.303	0.000	1.452
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-18.729	1.191	0.000
y	1.191	-17.916	0.000
z	0.000	0.000	-15.338

Traceless
	x	y	z
x	-2.101	1.191	0.000
y	1.191	-0.883	0.000
z	0.000	0.000	2.985

Polar
3z²-r²	5.970
x²-y²	-0.812
xy	1.191
xz	0.000
yz	0.000

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

	x	y	z
x	2.192	0.345	0.000
y	0.345	4.558	0.000
z	0.000	0.000	4.702

<r²> (average value of r²) Å²

<r²>	32.985
(<r²>)^1/2	5.743

	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: HSEh1PBE/6-31G*

States and conformations

Conformer 1 (D3H)

Conformer 2 (CS)

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