CCCBDB calculation results Page

using model chemistry: PBE1PBE/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 PBE1PBE/6-31G**

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBE1PBE/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at PBE1PBE/6-31G**

	hartrees
Energy at 0K	-115.807575
Energy at 298.15K	-115.809203
HF Energy	-115.807575
Nuclear repulsion energy	58.019446

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3337	3181	0.05
2	A'	3102	2956	63.32
3	A'	1706	1626	0.25
4	A'	1282	1222	10.66
5	A'	1021	973	17.77
6	A'	932	888	6.32
7	A'	615	586	65.10
8	A"	3291	3137	0.77
9	A"	1051	1002	24.86
10	A"	999	952	3.03
11	A"	881	840	0.28
12	A"	738	703	32.52

Unscaled Zero Point Vibrational Energy (zpe) 9477.5 cm^-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 9033.0 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/6-31G**

A	B	C
1.06293	0.89294	0.49991

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

Geometric Data calculated at PBE1PBE/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.037	0.886	0.000
H2	0.747	1.649	0.000
C3	-0.037	-0.417	0.656
C4	-0.037	-0.417	-0.656
H5	-0.040	-0.981	1.578
H6	-0.040	-0.981	-1.578

Atom - Atom Distances (Å)

	C1	H2	C3	C4	H5	H6
C1		1.0942	1.4590	1.4590	2.4445	2.4445
H2	1.0942		2.3053	2.3053	3.1665	3.1665
C3	1.4590	2.3053		1.3124	1.0804	2.3040
C4	1.4590	2.3053	1.3124		2.3040	1.0804
H5	2.4445	3.1665	1.0804	2.3040		3.1554
H6	2.4445	3.1665	2.3040	1.0804	3.1554

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	63.273	C1	C3	H5	148.200
C1	C4	C3	63.273	C1	C4	H6	148.200
H2	C1	C3	128.516	H2	C1	C4	128.516
C3	C1	C4	53.454	C3	C4	H6	148.527
C4	C3	H5	148.527

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.240
2	H	0.155
3	C	-0.144
4	C	-0.144
5	H	0.186
6	H	0.186

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

	x	y	z	Total
	0.645	-1.306	0.000	1.456
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-18.744	1.200	0.000
y	1.200	-17.912	0.000
z	0.000	0.000	-15.327

Traceless
	x	y	z
x	-2.124	1.200	0.000
y	1.200	-0.877	0.000
z	0.000	0.000	3.001

Polar
3z²-r²	6.002
x²-y²	-0.832
xy	1.200
xz	0.000
yz	0.000

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

	x	y	z
x	2.194	0.342	0.000
y	0.342	4.557	0.000
z	0.000	0.000	4.697

<r²> (average value of r²) Å²

<r²>	32.996
(<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: PBE1PBE/6-31G**

States and conformations

Conformer 1 (D3H)

Conformer 2 (CS)

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