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	-115.823032
Energy at 298.15K	-115.824659
HF Energy	-115.823032
Nuclear repulsion energy	58.038969

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'	3329	3177	0.09
2	A'	3099	2958	60.20
3	A'	1705	1627	0.25
4	A'	1280	1222	10.65
5	A'	1013	967	17.96
6	A'	932	890	5.63
7	A'	618	589	62.69
8	A"	3282	3132	1.66
9	A"	1051	1003	23.39
10	A"	998	953	3.84
11	A"	883	843	0.24
12	A"	733	700	33.26

Unscaled Zero Point Vibrational Energy (zpe) 9461.8 cm^-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 9029.3 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 HSEh1PBE/6-31G**

A	B	C
1.06380	0.89345	0.50013

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	0.744	1.651	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		1.0933	1.4586	1.4586	2.4432	2.4432
H2	1.0933		2.3057	2.3057	3.1664	3.1664
C3	1.4586	2.3057		1.3123	1.0794	2.3028
C4	1.4586	2.3057	1.3123		2.3028	1.0794
H5	2.4432	3.1664	1.0794	2.3028		3.1532
H6	2.4432	3.1664	2.3028	1.0794	3.1532

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	63.266	C1	C3	H5	148.218
C1	C4	C3	63.266	C1	C4	H6	148.218
H2	C1	C3	128.687	H2	C1	C4	128.687
C3	C1	C4	53.468	C3	C4	H6	148.515
C4	C3	H5	148.515

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.196
2	H	0.114
3	C	-0.100
4	C	-0.100
5	H	0.141
6	H	0.141

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

	x	y	z	Total
	0.627	-1.295	0.000	1.439
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-18.709	1.176	0.000
y	1.176	-17.890	0.000
z	0.000	0.000	-15.343

Traceless
	x	y	z
x	-2.092	1.176	0.000
y	1.176	-0.864	0.000
z	0.000	0.000	2.957

Polar
3z²-r²	5.913
x²-y²	-0.819
xy	1.176
xz	0.000
yz	0.000

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

	x	y	z
x	2.223	0.351	0.000
y	0.351	4.592	0.000
z	0.000	0.000	4.748

<r²> (average value of r²) Å²

<r²>	32.975
(<r²>)^1/2	5.742

	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)