CCCBDB calculation results Page

using model chemistry: HF/6-311G*

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/6-311G*

Rotational Constants (cm^-1) from geometry optimized at HF/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at HF/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at HF/6-311G*

	hartrees
Energy at 0K	-115.213933
Energy at 298.15K	-115.215603
HF Energy	-115.213933
Nuclear repulsion energy	58.449760

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3469	3138	0.06
2	A'	3219	2911	84.18
3	A'	1790	1619	1.38
4	A'	1306	1181	8.81
5	A'	1110	1004	13.16
6	A'	1004	908	3.91
7	A'	695	629	90.75
8	A"	3414	3087	6.57
9	A"	1135	1027	18.77
10	A"	1087	983	7.99
11	A"	984	890	0.00
12	A"	577	522	120.68

Unscaled Zero Point Vibrational Energy (zpe) 9894.7 cm^-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 8948.7 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/6-311G*

A	B	C
1.09233	0.89427	0.50633

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

Geometric Data calculated at HF/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.036	0.887	0.000
H2	0.737	1.643	0.000
C3	-0.036	-0.418	0.647
C4	-0.036	-0.418	-0.647
H5	-0.043	-0.974	1.559
H6	-0.043	-0.974	-1.559

Atom - Atom Distances (Å)

	C1	H2	C3	C4	H5	H6
C1		1.0820	1.4564	1.4564	2.4273	2.4273
H2	1.0820		2.2948	2.2948	3.1444	3.1444
C3	1.4564	2.2948		1.2935	1.0681	2.2746
C4	1.4564	2.2948	1.2935		2.2746	1.0681
H5	2.4273	3.1444	1.0681	2.2746		3.1180
H6	2.4273	3.1444	2.2746	1.0681	3.1180

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	63.636	C1	C3	H5	147.701
C1	C4	C3	63.636	C1	C4	H6	147.701
H2	C1	C3	128.784	H2	C1	C4	128.784
C3	C1	C4	52.729	C3	C4	H6	148.659
C4	C3	H5	148.659

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.220
2	H	0.203
3	C	-0.219
4	C	-0.219
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
	0.611	-1.201	0.000	1.348
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.479	1.204	0.000
y	1.204	-18.293	0.000
z	0.000	0.000	-15.664

Traceless
	x	y	z
x	-2.500	1.204	0.000
y	1.204	-0.722	0.000
z	0.000	0.000	3.222

Polar
3z²-r²	6.443
x²-y²	-1.185
xy	1.204
xz	0.000
yz	0.000

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

	x	y	z
x	2.546	0.265	0.000
y	0.265	4.679	0.000
z	0.000	0.000	5.184

<r²> (average value of r²) Å²

<r²>	32.989
(<r²>)^1/2	5.744

	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/6-311G*

States and conformations

Conformer 1 (D3H)

Conformer 2 (CS)

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