CCCBDB calculation results Page

using model chemistry: PBEPBE/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 PBEPBE/aug-cc-pVTZ

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

Geometric Data calculated at PBEPBE/aug-cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at PBEPBE/aug-cc-pVTZ

	hartrees
Energy at 0K	-115.839876
Energy at 298.15K	-115.841400
HF Energy	-115.839876
Nuclear repulsion energy	57.832282

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-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3207	3186	0.09
2	A'	2994	2975	52.62
3	A'	1620	1610	0.55
4	A'	1214	1206	6.38
5	A'	933	927	21.43
6	A'	885	879	4.18
7	A'	586	583	63.17
8	A"	3161	3141	1.65
9	A"	993	986	23.51
10	A"	942	936	4.81
11	A"	847	842	0.19
12	A"	656	652	35.77

Unscaled Zero Point Vibrational Energy (zpe) 9019.0 cm^-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 8960.4 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-pVTZ

A	B	C
1.05595	0.88808	0.49623

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

Geometric Data calculated at PBEPBE/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.036	0.887	0.000
H2	0.734	1.669	0.000
C3	-0.036	-0.418	0.659
C4	-0.036	-0.418	-0.659
H5	-0.043	-0.987	1.582
H6	-0.043	-0.987	-1.582

Atom - Atom Distances (Å)

	C1	H2	C3	C4	H5	H6
C1		1.0970	1.4620	1.4620	2.4524	2.4524
H2	1.0970		2.3197	2.3197	3.1871	3.1871
C3	1.4620	2.3197		1.3185	1.0843	2.3126
C4	1.4620	2.3197	1.3185		2.3126	1.0843
H5	2.4524	3.1871	1.0843	2.3126		3.1647
H6	2.4524	3.1871	2.3126	1.0843	3.1647

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	63.198	C1	C3	H5	148.435
C1	C4	C3	63.198	C1	C4	H6	148.435
H2	C1	C3	129.502	H2	C1	C4	129.502
C3	C1	C4	53.604	C3	C4	H6	148.363
C4	C3	H5	148.363

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.490
2	H	0.308
3	C	-0.333
4	C	-0.333
5	H	0.425
6	H	0.425

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

	x	y	z	Total
	0.639	-1.365	0.000	1.508
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.636	1.431	0.000
y	1.431	-18.869	0.000
z	0.000	0.000	-15.853

Traceless
	x	y	z
x	-2.275	1.431	0.000
y	1.431	-1.125	0.000
z	0.000	0.000	3.400

Polar
3z²-r²	6.800
x²-y²	-0.767
xy	1.431
xz	0.000
yz	0.000

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

	x	y	z
x	4.331	-0.011	0.000
y	-0.011	6.286	0.000
z	0.000	0.000	5.721

<r²> (average value of r²) Å²

<r²>	33.653
(<r²>)^1/2	5.801

	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-pVTZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (CS)

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