CCCBDB calculation results Page

using model chemistry: B3LYP/CEP-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 B3LYP/CEP-31G

Rotational Constants (cm^-1) from geometry optimized at B3LYP/CEP-31G
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/CEP-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3LYP/CEP-31G

	hartrees
Energy at 0K	-18.535238
Energy at 298.15K	-18.536779
HF Energy	-18.535238
Nuclear repulsion energy	28.938952

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 B3LYP/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3303	3198	0.03
2	A'	3098	3000	54.56
3	A'	1609	1558	0.68
4	A'	1185	1148	10.00
5	A'	932	903	25.37
6	A'	907	878	2.91
7	A'	645	625	149.37
8	A"	3248	3145	2.25
9	A"	1024	991	30.30
10	A"	955	925	12.18
11	A"	869	841	0.18
12	A"	629	609	52.50

Unscaled Zero Point Vibrational Energy (zpe) 9201.7 cm^-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 8910.9 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 B3LYP/CEP-31G

A	B	C
1.00637	0.82586	0.46617

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

Geometric Data calculated at B3LYP/CEP-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.035	0.925	0.000
H2	0.744	1.704	0.000
C3	-0.035	-0.436	0.680
C4	-0.035	-0.436	-0.680
H5	-0.054	-1.010	1.601
H6	-0.054	-1.010	-1.601

Atom - Atom Distances (Å)

	C1	H2	C3	C4	H5	H6
C1		1.1015	1.5215	1.5215	2.5114	2.5114
H2	1.1015		2.3767	2.3767	3.2503	3.2503
C3	1.5215	2.3767		1.3592	1.0854	2.3516
C4	1.5215	2.3767	1.3592		2.3516	1.0854
H5	2.5114	3.2503	1.0854	2.3516		3.2016
H6	2.5114	3.2503	2.3516	1.0854	3.2016

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	63.469	C1	C3	H5	148.431
C1	C4	C3	63.469	C1	C4	H6	148.431
H2	C1	C3	129.243	H2	C1	C4	129.243
C3	C1	C4	53.062	C3	C4	H6	148.071
C4	C3	H5	148.071

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	-0.388
2	H	0.172
3	C	-0.205
4	C	-0.205
5	H	0.313
6	H	0.313

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

	x	y	z	Total
	0.925	-1.273	0.000	1.573
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.414	1.806	0.000
y	1.806	-18.118	0.000
z	0.000	0.000	-15.656

Traceless
	x	y	z
x	-2.527	1.806	0.000
y	1.806	-0.583	0.000
z	0.000	0.000	3.110

Polar
3z²-r²	6.219
x²-y²	-1.296
xy	1.806
xz	0.000
yz	0.000

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

	x	y	z
x	2.127	0.073	0.000
y	0.073	5.085	0.000
z	0.000	0.000	5.099

<r²> (average value of r²) Å²

<r²>	30.356
(<r²>)^1/2	5.510

	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: B3LYP/CEP-31G

States and conformations

Conformer 1 (D3H)

Conformer 2 (CS)

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