CCCBDB calculation results Page

using model chemistry: B2PLYP/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 B2PLYP/6-31G

Rotational Constants (cm^-1) from geometry optimized at B2PLYP/6-31G
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP/6-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B2PLYP/6-31G

	hartrees
Energy at 0K	-115.731651
Energy at 298.15K	-115.733288
HF Energy	-115.645865
Nuclear repulsion energy	57.285792

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 B2PLYP/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3362	3362	0.10
2	A'	3151	3151	48.84
3	A'	1629	1629	0.19
4	A'	1225	1225	11.27
5	A'	1016	1016	11.63
6	A'	951	951	5.03
7	A'	613	613	90.35
8	A"	3317	3317	0.26
9	A"	1099	1099	21.71
10	A"	1025	1025	12.97
11	A"	863	863	0.06
12	A"	753	753	16.88

Unscaled Zero Point Vibrational Energy (zpe) 9501.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9501.7 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 B2PLYP/6-31G

A	B	C
1.04559	0.86071	0.48533

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

Geometric Data calculated at B2PLYP/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.036	0.905	0.000
H2	0.731	1.677	0.000
C3	-0.036	-0.427	0.665
C4	-0.036	-0.427	-0.665
H5	-0.042	-0.993	1.579
H6	-0.042	-0.993	-1.579

Atom - Atom Distances (Å)

	C1	H2	C3	C4	H5	H6
C1		1.0888	1.4881	1.4881	2.4685	2.4685
H2	1.0888		2.3358	2.3358	3.1968	3.1968
C3	1.4881	2.3358		1.3299	1.0751	2.3141
C4	1.4881	2.3358	1.3299		2.3141	1.0751
H5	2.4685	3.1968	1.0751	2.3141		3.1576
H6	2.4685	3.1968	2.3141	1.0751	3.1576

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	63.458	C1	C3	H5	148.326
C1	C4	C3	63.458	C1	C4	H6	148.326
H2	C1	C3	129.389	H2	C1	C4	129.389
C3	C1	C4	53.083	C3	C4	H6	148.212
C4	C3	H5	148.212

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.165
2	H	0.120
3	C	-0.147
4	C	-0.147
5	H	0.170
6	H	0.170

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

	x	y	z	Total
	0.691	-1.240	0.000	1.420
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.097	1.237	0.000
y	1.237	-18.155	0.000
z	0.000	0.000	-15.934

Traceless
	x	y	z
x	-2.052	1.237	0.000
y	1.237	-0.639	0.000
z	0.000	0.000	2.691

Polar
3z²-r²	5.383
x²-y²	-0.942
xy	1.237
xz	0.000
yz	0.000

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

	x	y	z
x	2.019	0.324	0.000
y	0.324	4.529	0.000
z	0.000	0.000	4.542

<r²> (average value of r²) Å²

<r²>	33.804
(<r²>)^1/2	5.814

	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: B2PLYP/6-31G

States and conformations

Conformer 1 (D3H)

Conformer 2 (CS)

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