CCCBDB calculation results Page

using model chemistry: HF/CEP-121G

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/CEP-121G

Rotational Constants (cm^-1) from geometry optimized at HF/CEP-121G
See section I.F.4 to change rotational constant units

Geometric Data calculated at HF/CEP-121G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at HF/CEP-121G

	hartrees
Energy at 0K	-17.991636
Energy at 298.15K	-17.993517
HF Energy	-17.991636
Nuclear repulsion energy	29.558807

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3476	3172	0.19
2	A'	3246	2962	53.98
3	A'	1717	1566	2.80
4	A'	1257	1147	8.59
5	A'	1059	966	8.67
6	A'	1009	921	3.64
7	A'	724	661	157.73
8	A"	3598	3283	2788.14
9	A"	2460	2245	5705.13
10	A"	1109	1012	12.54
11	A"	1080	986	11.38
12	A"	957	873	0.16

Unscaled Zero Point Vibrational Energy (zpe) 10844.8 cm^-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 9895.8 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/CEP-121G

A	B	C
1.06242	0.85323	0.48603

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

Geometric Data calculated at HF/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.034	0.910	0.000
H2	0.721	1.683	0.000
C3	-0.034	-0.431	0.659
C4	-0.034	-0.431	-0.659
H5	-0.051	-0.987	1.569
H6	-0.051	-0.987	-1.569

Atom - Atom Distances (Å)

	C1	H2	C3	C4	H5	H6
C1		1.0809	1.4937	1.4937	2.4612	2.4612
H2	1.0809		2.3394	2.3394	3.1914	3.1914
C3	1.4937	2.3394		1.3188	1.0661	2.2967
C4	1.4937	2.3394	1.3188		2.2967	1.0661
H5	2.4612	3.1914	1.0661	2.2967		3.1379
H6	2.4612	3.1914	2.2967	1.0661	3.1379

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	63.804	C1	C3	H5	147.619
C1	C4	C3	63.804	C1	C4	H6	147.619
H2	C1	C3	129.943	H2	C1	C4	129.943
C3	C1	C4	52.391	C3	C4	H6	148.554
C4	C3	H5	148.554

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.230
2	H	0.123
3	C	-0.175
4	C	-0.175
5	H	0.228
6	H	0.228

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

	x	y	z	Total
	0.679	-1.081	0.000	1.277
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.820	1.389	0.000
y	1.389	-18.357	0.000
z	0.000	0.000	-16.053

Traceless
	x	y	z
x	-2.615	1.389	0.000
y	1.389	-0.420	0.000
z	0.000	0.000	3.035

Polar
3z²-r²	6.071
x²-y²	-1.463
xy	1.389
xz	0.000
yz	0.000

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

	x	y	z
x	2.646	0.202	0.000
y	0.202	4.924	0.000
z	0.000	0.000	-0.560

<r²> (average value of r²) Å²

<r²>	29.804
(<r²>)^1/2	5.459

	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/CEP-121G

States and conformations

Conformer 1 (D3H)

Conformer 2 (CS)

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