CCCBDB calculation results Page

using model chemistry: PBEPBE/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 PBEPBE/6-31G*

Rotational Constants (cm^-1) from geometry optimized at PBEPBE/6-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBE/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at PBEPBE/6-31G*

	hartrees
Energy at 0K	-115.794323
Energy at 298.15K	-115.795838
HF Energy	-115.794323
Nuclear repulsion energy	57.530767

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3230	3184	0.37
2	A'	2995	2952	67.63
3	A'	1642	1618	0.27
4	A'	1235	1218	10.66
5	A'	983	969	17.79
6	A'	897	885	6.36
7	A'	576	568	55.85
8	A"	3185	3140	0.02
9	A"	1001	987	28.07
10	A"	950	937	1.85
11	A"	832	820	0.26
12	A"	672	663	25.37

Unscaled Zero Point Vibrational Energy (zpe) 9099.6 cm^-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 8969.4 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/6-31G*

A	B	C
1.04422	0.87852	0.49172

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

Geometric Data calculated at PBEPBE/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.038	0.894	0.000
H2	0.758	1.658	0.000
C3	-0.038	-0.420	0.662
C4	-0.038	-0.420	-0.662
H5	-0.039	-0.991	1.590
H6	-0.039	-0.991	-1.590

Atom - Atom Distances (Å)

	C1	H2	C3	C4	H5	H6
C1		1.1036	1.4712	1.4712	2.4655	2.4655
H2	1.1036		2.3218	2.3218	3.1905	3.1905
C3	1.4712	2.3218		1.3244	1.0891	2.3232
C4	1.4712	2.3218	1.3244		2.3232	1.0891
H5	2.4655	3.1905	1.0891	2.3232		3.1798
H6	2.4655	3.1905	2.3232	1.0891	3.1798

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	63.250	C1	C3	H5	148.344
C1	C4	C3	63.250	C1	C4	H6	148.344
H2	C1	C3	128.210	H2	C1	C4	128.210
C3	C1	C4	53.499	C3	C4	H6	148.405
C4	C3	H5	148.405

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.229
2	H	0.138
3	C	-0.113
4	C	-0.113
5	H	0.158
6	H	0.158

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

	x	y	z	Total
	0.644	-1.326	0.000	1.474
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-18.711	1.188	0.000
y	1.188	-18.007	0.000
z	0.000	0.000	-15.450

Traceless
	x	y	z
x	-1.983	1.188	0.000
y	1.188	-0.926	0.000
z	0.000	0.000	2.909

Polar
3z²-r²	5.818
x²-y²	-0.704
xy	1.188
xz	0.000
yz	0.000

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

	x	y	z
x	2.237	0.370	0.000
y	0.370	4.690	0.000
z	0.000	0.000	4.784

<r²> (average value of r²) Å²

<r²>	33.404
(<r²>)^1/2	5.780

	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/6-31G*

States and conformations

Conformer 1 (D3H)

Conformer 2 (CS)

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