CCCBDB calculation results Page

using model chemistry: PBE1PBE/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 PBE1PBE/6-311G*

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBE1PBE/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at PBE1PBE/6-311G*

	hartrees
Energy at 0K	-115.830070
Energy at 298.15K	-115.831680
HF Energy	-115.830070
Nuclear repulsion energy	58.079434

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 PBE1PBE/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3308	3171	0.02
2	A'	3075	2948	66.79
3	A'	1689	1619	0.26
4	A'	1267	1214	8.96
5	A'	1004	962	21.24
6	A'	917	879	8.14
7	A'	609	584	74.87
8	A"	3260	3125	0.50
9	A"	1037	994	26.73
10	A"	985	944	3.80
11	A"	877	841	0.39
12	A"	726	695	39.21

Unscaled Zero Point Vibrational Energy (zpe) 9376.8 cm^-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 8987.7 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 PBE1PBE/6-311G*

A	B	C
1.06674	0.89347	0.50086

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

Geometric Data calculated at PBE1PBE/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.037	0.886	0.000
H2	0.746	1.648	0.000
C3	-0.037	-0.417	0.655
C4	-0.037	-0.417	-0.655
H5	-0.041	-0.982	1.575
H6	-0.041	-0.982	-1.575

Atom - Atom Distances (Å)

	C1	H2	C3	C4	H5	H6
C1		1.0929	1.4581	1.4581	2.4428	2.4428
H2	1.0929		2.3036	2.3036	3.1648	3.1648
C3	1.4581	2.3036		1.3101	1.0792	2.3001
C4	1.4581	2.3036	1.3101		2.3001	1.0792
H5	2.4428	3.1648	1.0792	2.3001		3.1492
H6	2.4428	3.1648	2.3001	1.0792	3.1492

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	63.304	C1	C3	H5	148.263
C1	C4	C3	63.304	C1	C4	H6	148.263
H2	C1	C3	128.555	H2	C1	C4	128.555
C3	C1	C4	53.392	C3	C4	H6	148.431
C4	C3	H5	148.431

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.261
2	H	0.206
3	C	-0.187
4	C	-0.187
5	H	0.214
6	H	0.214

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

	x	y	z	Total
	0.686	-1.344	0.000	1.509
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.234	1.331	0.000
y	1.331	-18.249	0.000
z	0.000	0.000	-15.500

Traceless
	x	y	z
x	-2.360	1.331	0.000
y	1.331	-0.882	0.000
z	0.000	0.000	3.242

Polar
3z²-r²	6.484
x²-y²	-0.985
xy	1.331
xz	0.000
yz	0.000

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

	x	y	z
x	2.637	0.290	0.000
y	0.290	4.890	0.000
z	0.000	0.000	4.906

<r²> (average value of r²) Å²

<r²>	33.161
(<r²>)^1/2	5.759

	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: PBE1PBE/6-311G*

States and conformations

Conformer 1 (D3H)

Conformer 2 (CS)

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