CCCBDB calculation results Page

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

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

Geometric Data calculated at ROHF/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at ROHF/6-31G**

	hartrees
Energy at 0K	-115.195596
Energy at 298.15K	-115.197421
HF Energy	-115.195596
Nuclear repulsion energy	58.493567

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 ROHF/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3483	2977	0.41
2	A'	3231	2762	78.28
3	A'	1816	1552	0.86
4	A'	1328	1135	10.32
5	A'	1136	970	9.19
6	A'	1018	870	3.27
7	A'	708	605	81.22
8	A"	3437	2937	1.05
9	A"	1190	1017	23.61
10	A"	1104	943	7.39
11	A"	994	850	0.00
12	A"	907	775	26.75

Unscaled Zero Point Vibrational Energy (zpe) 10175.8 cm^-1
Scaled (by 0.8546) Zero Point Vibrational Energy (zpe) 8696.3 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 ROHF/6-31G**

A	B	C
1.09202	0.89730	0.50724

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

Geometric Data calculated at ROHF/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.037	0.885	0.000
H2	0.737	1.643	0.000
C3	-0.037	-0.417	0.647
C4	-0.037	-0.417	-0.647
H5	-0.039	-0.971	1.560
H6	-0.039	-0.971	-1.560

Atom - Atom Distances (Å)

	C1	H2	C3	C4	H5	H6
C1		1.0828	1.4541	1.4541	2.4247	2.4247
H2	1.0828		2.2936	2.2936	3.1415	3.1415
C3	1.4541	2.2936		1.2934	1.0680	2.2750
C4	1.4541	2.2936	1.2934		2.2750	1.0680
H5	2.4247	3.1415	1.0680	2.2750		3.1196
H6	2.4247	3.1415	2.2750	1.0680	3.1196

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	63.593	C1	C3	H5	147.654
C1	C4	C3	63.593	C1	C4	H6	147.654
H2	C1	C3	128.811	H2	C1	C4	128.811
C3	C1	C4	52.814	C3	C4	H6	148.753
C4	C3	H5	148.753

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.159
2	H	0.108
3	C	-0.139
4	C	-0.139
5	H	0.165
6	H	0.165

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

	x	y	z	Total
	0.565	-1.168	0.000	1.298
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.047	1.062	0.000
y	1.062	-18.042	0.000
z	0.000	0.000	-15.552

Traceless
	x	y	z
x	-2.250	1.062	0.000
y	1.062	-0.743	0.000
z	0.000	0.000	2.993

Polar
3z²-r²	5.986
x²-y²	-1.005
xy	1.062
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	32.791
(<r²>)^1/2	5.726

	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: ROHF/6-31G**

States and conformations

Conformer 1 (D3H)

Conformer 2 (CS)

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