CCCBDB calculation results Page

using model chemistry: PBEPBE/aug-cc-pVDZ

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 PBEPBE/aug-cc-pVDZ

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

Geometric Data calculated at PBEPBE/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at PBEPBE/aug-cc-pVDZ

	hartrees
Energy at 0K	-115.811052
Energy at 298.15K	-115.812528
HF Energy	-115.811052
Nuclear repulsion energy	57.381478

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 PBEPBE/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3218	3198	0.04
2	A'	2994	2976	58.09
3	A'	1620	1610	0.65
4	A'	1214	1206	6.72
5	A'	931	925	21.04
6	A'	879	874	4.96
7	A'	549	546	63.85
8	A"	3172	3152	1.45
9	A"	982	976	24.71
10	A"	925	919	3.12
11	A"	798	793	0.69
12	A"	653	649	36.13

Unscaled Zero Point Vibrational Energy (zpe) 8967.2 cm^-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 8912.5 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 PBEPBE/aug-cc-pVDZ

A	B	C
1.03808	0.87548	0.48869

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

Geometric Data calculated at PBEPBE/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.036	0.893	0.000
H2	0.742	1.679	0.000
C3	-0.036	-0.421	0.665
C4	-0.036	-0.421	-0.665
H5	-0.043	-0.995	1.595
H6	-0.043	-0.995	-1.595

Atom - Atom Distances (Å)

	C1	H2	C3	C4	H5	H6
C1		1.1062	1.4728	1.4728	2.4715	2.4715
H2	1.1062		2.3361	2.3361	3.2108	3.2108
C3	1.4728	2.3361		1.3300	1.0927	2.3315
C4	1.4728	2.3361	1.3300		2.3315	1.0927
H5	2.4715	3.2108	1.0927	2.3315		3.1895
H6	2.4715	3.2108	2.3315	1.0927	3.1895

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	63.159	C1	C3	H5	148.528
C1	C4	C3	63.159	C1	C4	H6	148.528
H2	C1	C3	129.320	H2	C1	C4	129.320
C3	C1	C4	53.682	C3	C4	H6	148.310
C4	C3	H5	148.310

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.047
2	H	-0.544
3	C	0.650
4	C	0.650
5	H	-0.402
6	H	-0.402

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

	x	y	z	Total
	0.647	-1.369	0.000	1.514
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.700	1.435	0.000
y	1.435	-18.943	0.000
z	0.000	0.000	-15.893

Traceless
	x	y	z
x	-2.282	1.435	0.000
y	1.435	-1.146	0.000
z	0.000	0.000	3.429

Polar
3z²-r²	6.857
x²-y²	-0.757
xy	1.435
xz	0.000
yz	0.000

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

	x	y	z
x	4.286	0.029	0.000
y	0.029	6.264	0.000
z	0.000	0.000	5.750

<r²> (average value of r²) Å²

<r²>	34.037
(<r²>)^1/2	5.834

	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: PBEPBE/aug-cc-pVDZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (CS)

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