CCCBDB calculation results Page

using model chemistry: B3LYP/3-21G

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/3-21G

Rotational Constants (cm^-1) from geometry optimized at B3LYP/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-115.296075
Energy at 298.15K	-115.297689
HF Energy	-115.296075
Nuclear repulsion energy	57.470078

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3339	3221	0.46
2	A'	3101	2992	42.13
3	A'	1631	1574	0.45
4	A'	1184	1142	15.60
5	A'	995	961	12.91
6	A'	935	902	4.85
7	A'	664	641	92.77
8	A"	3290	3174	2.46
9	A"	1071	1033	18.15
10	A"	1000	965	17.33
11	A"	912	880	0.53
12	A"	646	623	25.74

Unscaled Zero Point Vibrational Energy (zpe) 9383.0 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 9053.7 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 B3LYP/3-21G

A	B	C
1.05843	0.86044	0.48904

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.037	0.907	0.000
H2	0.756	1.653	0.000
C3	-0.037	-0.426	0.660
C4	-0.037	-0.426	-0.660
H5	-0.042	-0.993	1.569
H6	-0.042	-0.993	-1.569

Atom - Atom Distances (Å)

	C1	H2	C3	C4	H5	H6
C1		1.0891	1.4875	1.4875	2.4647	2.4647
H2	1.0891		2.3210	2.3210	3.1783	3.1783
C3	1.4875	2.3210		1.3190	1.0722	2.2999
C4	1.4875	2.3210	1.3190		2.2999	1.0722
H5	2.4647	3.1783	1.0722	2.2999		3.1387
H6	2.4647	3.1783	2.2999	1.0722	3.1387

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	63.681	C1	C3	H5	148.257
C1	C4	C3	63.681	C1	C4	H6	148.257
H2	C1	C3	127.856	H2	C1	C4	127.856
C3	C1	C4	52.638	C3	C4	H6	148.061
C4	C3	H5	148.061

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.150
2	H	0.172
3	C	-0.205
4	C	-0.205
5	H	0.194
6	H	0.194

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

	x	y	z	Total
	0.725	-1.293	0.000	1.482
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.274	1.287	0.000
y	1.287	-17.971	0.000
z	0.000	0.000	-15.771

Traceless
	x	y	z
x	-2.402	1.287	0.000
y	1.287	-0.449	0.000
z	0.000	0.000	2.851

Polar
3z²-r²	5.702
x²-y²	-1.302
xy	1.287
xz	0.000
yz	0.000

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

	x	y	z
x	1.815	0.323	0.000
y	0.323	4.278	0.000
z	0.000	0.000	4.399

<r²> (average value of r²) Å²

<r²>	33.606
(<r²>)^1/2	5.797

	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/3-21G

States and conformations

Conformer 1 (D3H)

Conformer 2 (CS)

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