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	-18.058054
Energy at 298.15K	-18.059729
HF Energy	-18.058054
Nuclear repulsion energy	29.901695

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'	3463	3129	0.05
2	A'	3212	2902	90.22
3	A'	1768	1597	2.48
4	A'	1293	1168	10.07
5	A'	1103	996	9.69
6	A'	1007	910	3.15
7	A'	706	638	106.74
8	A"	3411	3081	7.12
9	A"	1133	1023	18.73
10	A"	1082	978	7.24
11	A"	979	884	0.00
12	A"	586	529	125.97

Unscaled Zero Point Vibrational Energy (zpe) 9870.9 cm^-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 8917.4 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 HF/CEP-121G*

A	B	C
1.07984	0.88626	0.50115

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	-0.036	0.891	0.000
H2	0.740	1.650	0.000
C3	-0.036	-0.421	0.651
C4	-0.036	-0.421	-0.651
H5	-0.045	-0.974	1.568
H6	-0.045	-0.974	-1.568

Atom - Atom Distances (Å)

	C1	H2	C3	C4	H5	H6
C1		1.0856	1.4641	1.4641	2.4371	2.4371
H2	1.0856		2.3051	2.3051	3.1568	3.1568
C3	1.4641	2.3051		1.3011	1.0719	2.2868
C4	1.4641	2.3051	1.3011		2.2868	1.0719
H5	2.4371	3.1568	1.0719	2.2868		3.1364
H6	2.4371	3.1568	2.2868	1.0719	3.1364

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	63.619	C1	C3	H5	147.490
C1	C4	C3	63.619	C1	C4	H6	147.490
H2	C1	C3	128.799	H2	C1	C4	128.799
C3	C1	C4	52.761	C3	C4	H6	148.883
C4	C3	H5	148.883

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.276
2	H	0.148
3	C	-0.179
4	C	-0.179
5	H	0.243
6	H	0.243

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

	x	y	z	Total
	0.637	-1.188	0.000	1.348
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.497	1.283	0.000
y	1.283	-18.332	0.000
z	0.000	0.000	-15.503

Traceless
	x	y	z
x	-2.579	1.283	0.000
y	1.283	-0.832	0.000
z	0.000	0.000	3.412

Polar
3z²-r²	6.823
x²-y²	-1.164
xy	1.283
xz	0.000
yz	0.000

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

	x	y	z
x	2.789	0.237	0.000
y	0.237	4.970	0.000
z	0.000	0.000	5.443

<r²> (average value of r²) Å²

<r²>	29.188
(<r²>)^1/2	5.403

	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)