CCCBDB calculation results Page

using model chemistry: HSEh1PBE/STO-3G

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 HSEh1PBE/STO-3G

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/STO-3G
See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/STO-3G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at HSEh1PBE/STO-3G

	hartrees
Energy at 0K	-114.384736
Energy at 298.15K	-114.386355
HF Energy	-114.384736
Nuclear repulsion energy	57.264472

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 HSEh1PBE/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3591	3171	13.58
2	A'	3365	2971	3.30
3	A'	1813	1601	3.05
4	A'	1406	1241	19.90
5	A'	1103	974	10.96
6	A'	1003	885	0.30
7	A'	687	606	37.35
8	A"	3517	3106	67.49
9	A"	1181	1043	22.66
10	A"	1091	964	1.00
11	A"	943	833	0.00
12	A"	835	738	8.14

Unscaled Zero Point Vibrational Energy (zpe) 10267.4 cm^-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 9067.1 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 HSEh1PBE/STO-3G

A	B	C
1.04435	0.86067	0.48757

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

Geometric Data calculated at HSEh1PBE/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.040	0.908	0.000
H2	0.790	1.637	0.000
C3	-0.040	-0.423	0.662
C4	-0.040	-0.423	-0.662
H5	-0.033	-1.005	1.584
H6	-0.033	-1.005	-1.584

Atom - Atom Distances (Å)

	C1	H2	C3	C4	H5	H6
C1		1.1052	1.4859	1.4859	2.4836	2.4836
H2	1.1052		2.3176	2.3176	3.1889	3.1889
C3	1.4859	2.3176		1.3232	1.0911	2.3202
C4	1.4859	2.3176	1.3232		2.3202	1.0911
H5	2.4836	3.1889	1.0911	2.3202		3.1688
H6	2.4836	3.1889	2.3202	1.0911	3.1688

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	63.560	C1	C3	H5	148.684
C1	C4	C3	63.560	C1	C4	H6	148.684
H2	C1	C3	126.246	H2	C1	C4	126.246
C3	C1	C4	52.879	C3	C4	H6	147.751
C4	C3	H5	147.751

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.089
2	H	0.067
3	C	-0.098
4	C	-0.098
5	H	0.109
6	H	0.109

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

	x	y	z	Total
	0.478	-0.977	0.000	1.088
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-17.006	0.748	0.000
y	0.748	-16.698	0.000
z	0.000	0.000	-15.037

Traceless
	x	y	z
x	-1.138	0.748	0.000
y	0.748	-0.677	0.000
z	0.000	0.000	1.815

Polar
3z²-r²	3.629
x²-y²	-0.308
xy	0.748
xz	0.000
yz	0.000

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

	x	y	z
x	0.884	0.232	0.000
y	0.232	2.397	0.000
z	0.000	0.000	2.711

<r²> (average value of r²) Å²

<r²>	32.865
(<r²>)^1/2	5.733

	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: HSEh1PBE/STO-3G

States and conformations

Conformer 1 (D3H)

Conformer 2 (CS)

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