CCCBDB calculation results Page

using model chemistry: HSEh1PBE/6-311G**

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/6-311G**

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/6-311G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/6-311G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at HSEh1PBE/6-311G**

	hartrees
Energy at 0K	-115.847408
Energy at 298.15K	-115.849035
HF Energy	-115.847408
Nuclear repulsion energy	58.122478

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3310	3179	0.20
2	A'	3080	2958	57.97
3	A'	1686	1619	0.28
4	A'	1265	1215	8.83
5	A'	989	949	22.33
6	A'	920	883	6.39
7	A'	625	600	73.69
8	A"	3261	3132	2.83
9	A"	1038	997	23.86
10	A"	987	948	5.82
11	A"	893	858	0.23
12	A"	722	693	40.95

Unscaled Zero Point Vibrational Energy (zpe) 9387.3 cm^-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 9015.6 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/6-311G**

A	B	C
1.06853	0.89484	0.50132

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

Geometric Data calculated at HSEh1PBE/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.036	0.885	0.000
H2	0.738	1.654	0.000
C3	-0.036	-0.417	0.655
C4	-0.036	-0.417	-0.655
H5	-0.042	-0.980	1.574
H6	-0.042	-0.980	-1.574

Atom - Atom Distances (Å)

	C1	H2	C3	C4	H5	H6
C1		1.0917	1.4568	1.4568	2.4398	2.4398
H2	1.0917		2.3059	2.3059	3.1659	3.1659
C3	1.4568	2.3059		1.3095	1.0779	2.2987
C4	1.4568	2.3059	1.3095		2.2987	1.0779
H5	2.4398	3.1659	1.0779	2.2987		3.1479
H6	2.4398	3.1659	2.2987	1.0779	3.1479

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	63.293	C1	C3	H5	148.183
C1	C4	C3	63.293	C1	C4	H6	148.183
H2	C1	C3	129.033	H2	C1	C4	129.033
C3	C1	C4	53.414	C3	C4	H6	148.521
C4	C3	H5	148.521

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.170
2	H	0.126
3	C	-0.095
4	C	-0.095
5	H	0.117
6	H	0.117

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

	x	y	z	Total
	0.659	-1.323	0.000	1.478
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.163	1.292	0.000
y	1.292	-18.237	0.000
z	0.000	0.000	-15.527

Traceless
	x	y	z
x	-2.281	1.292	0.000
y	1.292	-0.892	0.000
z	0.000	0.000	3.174

Polar
3z²-r²	6.347
x²-y²	-0.926
xy	1.292
xz	0.000
yz	0.000

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

	x	y	z
x	2.682	0.295	0.000
y	0.295	4.923	0.000
z	0.000	0.000	4.962

<r²> (average value of r²) Å²

<r²>	33.126
(<r²>)^1/2	5.755

	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/6-311G**

States and conformations

Conformer 1 (D3H)

Conformer 2 (CS)

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