CCCBDB calculation results Page

using model chemistry: B3LYP/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 B3LYP/6-311G*

Rotational Constants (cm^-1) from geometry optimized at B3LYP/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3LYP/6-311G*

	hartrees
Energy at 0K	-115.977004
Energy at 298.15K	-115.978583
HF Energy	-115.977004
Nuclear repulsion energy	57.970197

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3277	3167	0.15
2	A'	3038	2935	73.08
3	A'	1664	1608	0.26
4	A'	1238	1196	9.16
5	A'	998	964	21.59
6	A'	912	882	6.72
7	A'	599	579	70.43
8	A"	3230	3122	0.03
9	A"	1030	995	27.63
10	A"	977	944	5.82
11	A"	869	839	0.07
12	A"	694	670	34.24

Unscaled Zero Point Vibrational Energy (zpe) 9263.0 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 8950.8 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 B3LYP/6-311G*

A	B	C
1.06593	0.88718	0.49873

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

Geometric Data calculated at B3LYP/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.037	0.890	0.000
H2	0.746	1.652	0.000
C3	-0.037	-0.418	0.656
C4	-0.037	-0.418	-0.656
H5	-0.041	-0.985	1.574
H6	-0.041	-0.985	-1.574

Atom - Atom Distances (Å)

	C1	H2	C3	C4	H5	H6
C1		1.0931	1.4630	1.4630	2.4476	2.4476
H2	1.0931		2.3085	2.3085	3.1701	3.1701
C3	1.4630	2.3085		1.3113	1.0789	2.3001
C4	1.4630	2.3085	1.3113		2.3001	1.0789
H5	2.4476	3.1701	1.0789	2.3001		3.1471
H6	2.4476	3.1701	2.3001	1.0789	3.1471

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	63.375	C1	C3	H5	148.326
C1	C4	C3	63.375	C1	C4	H6	148.326
H2	C1	C3	128.571	H2	C1	C4	128.571
C3	C1	C4	53.251	C3	C4	H6	148.299
C4	C3	H5	148.299

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.250
2	H	0.190
3	C	-0.174
4	C	-0.174
5	H	0.204
6	H	0.204

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

	x	y	z	Total
	0.678	-1.366	0.000	1.525
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.274	1.302	0.000
y	1.302	-18.420	0.000
z	0.000	0.000	-15.696

Traceless
	x	y	z
x	-2.216	1.302	0.000
y	1.302	-0.935	0.000
z	0.000	0.000	3.151

Polar
3z²-r²	6.302
x²-y²	-0.854
xy	1.302
xz	0.000
yz	0.000

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

	x	y	z
x	2.644	0.308	0.000
y	0.308	4.937	0.000
z	0.000	0.000	4.929

<r²> (average value of r²) Å²

<r²>	33.328
(<r²>)^1/2	5.773

	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/6-311G*

States and conformations

Conformer 1 (D3H)

Conformer 2 (CS)

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