CCCBDB calculation results Page

using model chemistry: HF/SDD

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/SDD

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

Geometric Data calculated at HF/SDD

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at HF/SDD

	hartrees
Energy at 0K	-115.141830
Energy at 298.15K	-115.143706
HF Energy	-115.141830
Nuclear repulsion energy	57.588142

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3550	3196	0.15
2	A'	3335	3003	42.44
3	A'	1746	1572	3.30
4	A'	1267	1141	7.91
5	A'	1052	947	12.07
6	A'	1020	918	3.42
7	A'	729	657	143.35
8	A"	3586	3229	754.22
9	A"	2173	1957	3187.51
10	A"	1121	1009	6.65
11	A"	1097	987	19.55
12	A"	981	883	0.25

Unscaled Zero Point Vibrational Energy (zpe) 10827.8 cm^-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 9749.3 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/SDD

A	B	C
1.06811	0.85989	0.48885

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

Geometric Data calculated at HF/SDD

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.034	0.905	0.000
H2	0.706	1.686	0.000
C3	-0.034	-0.429	0.658
C4	-0.034	-0.429	-0.658
H5	-0.048	-0.983	1.565
H6	-0.048	-0.983	-1.565

Atom - Atom Distances (Å)

	C1	H2	C3	C4	H5	H6
C1		1.0762	1.4878	1.4878	2.4524	2.4524
H2	1.0762		2.3360	2.3360	3.1850	3.1850
C3	1.4878	2.3360		1.3163	1.0626	2.2910
C4	1.4878	2.3360	1.3163		2.2910	1.0626
H5	2.4524	3.1850	1.0626	2.2910		3.1295
H6	2.4524	3.1850	2.2910	1.0626	3.1295

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	63.745	C1	C3	H5	147.674
C1	C4	C3	63.745	C1	C4	H6	147.674
H2	C1	C3	130.619	H2	C1	C4	130.619
C3	C1	C4	52.509	C3	C4	H6	148.565
C4	C3	H5	148.565

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/SDD Charges (e)

Number	Element	Mulliken
1	C	-0.206
2	H	0.179
3	C	-0.223
4	C	-0.223
5	H	0.237
6	H	0.237

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

	x	y	z	Total
	0.712	-1.051	0.000	1.270
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.922	1.425	0.000
y	1.425	-18.365	0.000
z	0.000	0.000	-16.127

Traceless
	x	y	z
x	-2.677	1.425	0.000
y	1.425	-0.340	0.000
z	0.000	0.000	3.017

Polar
3z²-r²	6.034
x²-y²	-1.558
xy	1.425
xz	0.000
yz	0.000

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

	x	y	z
x	2.125	0.068	0.000
y	0.068	4.659	0.000
z	0.000	0.000	0.999

<r²> (average value of r²) Å²

<r²>	33.851
(<r²>)^1/2	5.818

	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/SDD

States and conformations

Conformer 1 (D3H)

Conformer 2 (CS)

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