CCCBDB calculation results Page

using model chemistry: HF/aug-cc-pVTZ

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 HF/aug-cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at HF/aug-cc-pVTZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at HF/aug-cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at HF/aug-cc-pVTZ

	hartrees
Energy at 0K	-115.236560
Energy at 298.15K	-115.238269
HF Energy	-115.236560
Nuclear repulsion energy	58.651122

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 HF/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3453	3143	1.18
2	A'	3212	2924	62.48
3	A'	1780	1621	3.10
4	A'	1298	1182	8.10
5	A'	1083	986	13.30
6	A'	1006	916	2.83
7	A'	704	641	88.38
8	A"	3398	3093	12.94
9	A"	1146	1043	15.94
10	A"	1090	993	9.52
11	A"	998	909	0.04
12	A"	619	563	106.45

Unscaled Zero Point Vibrational Energy (zpe) 9894.0 cm^-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 9007.5 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 HF/aug-cc-pVTZ

A	B	C
1.09851	0.90229	0.50954

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

Geometric Data calculated at HF/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.035	0.881	0.000
H2	0.722	1.650	0.000
C3	-0.035	-0.417	0.645
C4	-0.035	-0.417	-0.645
H5	-0.044	-0.970	1.556
H6	-0.044	-0.970	-1.556

Atom - Atom Distances (Å)

	C1	H2	C3	C4	H5	H6
C1		1.0791	1.4493	1.4493	2.4181	2.4181
H2	1.0791		2.2935	2.2935	3.1417	3.1417
C3	1.4493	2.2935		1.2905	1.0656	2.2697
C4	1.4493	2.2935	1.2905		2.2697	1.0656
H5	2.4181	3.1417	1.0656	2.2697		3.1121
H6	2.4181	3.1417	2.2697	1.0656	3.1121

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	63.563	C1	C3	H5	147.704
C1	C4	C3	63.563	C1	C4	H6	147.704
H2	C1	C3	129.622	H2	C1	C4	129.622
C3	C1	C4	52.874	C3	C4	H6	148.726
C4	C3	H5	148.726

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.637
2	H	0.436
3	C	-0.410
4	C	-0.410
5	H	0.511
6	H	0.511

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

	x	y	z	Total
	0.595	-1.212	0.000	1.350
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.654	1.310	0.000
y	1.310	-18.524	0.000
z	0.000	0.000	-15.627

Traceless
	x	y	z
x	-2.578	1.310	0.000
y	1.310	-0.884	0.000
z	0.000	0.000	3.462

Polar
3z²-r²	6.924
x²-y²	-1.130
xy	1.310
xz	0.000
yz	0.000

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

	x	y	z
x	3.870	0.035	0.000
y	0.035	5.484	0.000
z	0.000	0.000	5.607

<r²> (average value of r²) Å²

<r²>	32.933
(<r²>)^1/2	5.739

	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: HF/aug-cc-pVTZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (CS)

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