CCCBDB calculation results Page

using model chemistry: PBE1PBE/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 PBE1PBE/6-311G**

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/6-311G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBE1PBE/6-311G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at PBE1PBE/6-311G**

	hartrees
Energy at 0K	-115.836998
Energy at 298.15K	-115.838626
HF Energy	-115.836998
Nuclear repulsion energy	58.105364

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3311	3177	0.25
2	A'	3080	2955	56.59
3	A'	1687	1618	0.28
4	A'	1265	1214	8.84
5	A'	989	949	22.15
6	A'	919	882	6.51
7	A'	625	600	73.87
8	A"	3263	3130	3.14
9	A"	1038	996	23.87
10	A"	986	946	5.59
11	A"	893	857	0.23
12	A"	725	695	40.81

Unscaled Zero Point Vibrational Energy (zpe) 9390.6 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 9009.4 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/6-311G**

A	B	C
1.06785	0.89433	0.50104

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

Geometric Data calculated at PBE1PBE/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.036	0.885	0.000
H2	0.739	1.654	0.000
C3	-0.036	-0.417	0.655
C4	-0.036	-0.417	-0.655
H5	-0.042	-0.980	1.574
H6	-0.042	-0.980	-1.574

Atom - Atom Distances (Å)

	C1	H2	C3	C4	H5	H6
C1		1.0920	1.4573	1.4573	2.4406	2.4406
H2	1.0920		2.3063	2.3063	3.1665	3.1665
C3	1.4573	2.3063		1.3099	1.0781	2.2993
C4	1.4573	2.3063	1.3099		2.2993	1.0781
H5	2.4406	3.1665	1.0781	2.2993		3.1487
H6	2.4406	3.1665	2.2993	1.0781	3.1487

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	63.293	C1	C3	H5	148.190
C1	C4	C3	63.293	C1	C4	H6	148.190
H2	C1	C3	129.006	H2	C1	C4	129.006
C3	C1	C4	53.415	C3	C4	H6	148.515
C4	C3	H5	148.515

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.170
2	H	0.126
3	C	-0.094
4	C	-0.094
5	H	0.116
6	H	0.116

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

	x	y	z	Total
	0.660	-1.326	0.000	1.481
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.164	1.295	0.000
y	1.295	-18.229	0.000
z	0.000	0.000	-15.516

Traceless
	x	y	z
x	-2.292	1.295	0.000
y	1.295	-0.889	0.000
z	0.000	0.000	3.181

Polar
3z²-r²	6.362
x²-y²	-0.936
xy	1.295
xz	0.000
yz	0.000

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

	x	y	z
x	2.683	0.294	0.000
y	0.294	4.921	0.000
z	0.000	0.000	4.958

<r²> (average value of r²) Å²

<r²>	33.134
(<r²>)^1/2	5.756

	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/6-311G**

States and conformations

Conformer 1 (D3H)

Conformer 2 (CS)

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