CCCBDB calculation results Page

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

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

Geometric Data calculated at PBEPBEultrafine/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at PBEPBEultrafine/6-311G*

	hartrees
Energy at 0K	-115.818996
Energy at 298.15K	-115.820498
HF Energy	-115.818996
Nuclear repulsion energy	57.629655

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 PBEPBEultrafine/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3203	3170	0.42
2	A'	2973	2942	73.26
3	A'	1626	1610	0.19
4	A'	1222	1209	9.04
5	A'	966	956	21.60
6	A'	882	872	8.65
7	A'	570	564	67.04
8	A"	3157	3124	0.08
9	A"	987	976	31.00
10	A"	938	929	2.50
11	A"	827	818	0.40
12	A"	661	654	31.65

Unscaled Zero Point Vibrational Energy (zpe) 9005.5 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 8911.8 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 PBEPBEultrafine/6-311G*

A	B	C
1.04940	0.88034	0.49330

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

Geometric Data calculated at PBEPBEultrafine/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.037	0.893	0.000
H2	0.756	1.657	0.000
C3	-0.037	-0.419	0.661
C4	-0.037	-0.419	-0.661
H5	-0.041	-0.991	1.586
H6	-0.041	-0.991	-1.586

Atom - Atom Distances (Å)

	C1	H2	C3	C4	H5	H6
C1		1.1015	1.4691	1.4691	2.4623	2.4623
H2	1.1015		2.3191	2.3191	3.1879	3.1879
C3	1.4691	2.3191		1.3213	1.0875	2.3181
C4	1.4691	2.3191	1.3213		2.3181	1.0875
H5	2.4623	3.1879	1.0875	2.3181		3.1718
H6	2.4623	3.1879	2.3181	1.0875	3.1718

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	63.277	C1	C3	H5	148.419
C1	C4	C3	63.277	C1	C4	H6	148.419
H2	C1	C3	128.313	H2	C1	C4	128.313
C3	C1	C4	53.446	C3	C4	H6	148.303
C4	C3	H5	148.303

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.257
2	H	0.194
3	C	-0.166
4	C	-0.166
5	H	0.198
6	H	0.198

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

	x	y	z	Total
	0.685	-1.373	0.000	1.534
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.277	1.325	0.000
y	1.325	-18.410	0.000
z	0.000	0.000	-15.661

Traceless
	x	y	z
x	-2.242	1.325	0.000
y	1.325	-0.941	0.000
z	0.000	0.000	3.182

Polar
3z²-r²	6.364
x²-y²	-0.867
xy	1.325
xz	0.000
yz	0.000

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

	x	y	z
x	2.703	0.328	0.000
y	0.328	5.058	0.000
z	0.000	0.000	5.015

<r²> (average value of r²) Å²

<r²>	33.577
(<r²>)^1/2	5.795

	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: PBEPBEultrafine/6-311G*

States and conformations

Conformer 1 (D3H)

Conformer 2 (CS)

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