CCCBDB calculation results Page

using model chemistry: HSEh1PBE/6-31+G**

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/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/6-31+G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/6-31+G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at HSEh1PBE/6-31+G**

	hartrees
Energy at 0K	-115.829028
Energy at 298.15K	-115.830638
HF Energy	-115.829028
Nuclear repulsion energy	58.035791

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3330	3179	0.39
2	A'	3110	2970	47.93
3	A'	1693	1616	0.54
4	A'	1267	1210	9.82
5	A'	985	941	19.16
6	A'	926	884	7.39
7	A'	611	584	84.40
8	A"	3284	3135	4.00
9	A"	1042	995	23.59
10	A"	992	947	6.85
11	A"	878	838	0.54
12	A"	725	692	46.11

Unscaled Zero Point Vibrational Energy (zpe) 9420.6 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 8994.8 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 HSEh1PBE/6-31+G**

A	B	C
1.06206	0.89532	0.49964

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

Geometric Data calculated at HSEh1PBE/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.035	0.883	0.000
H2	0.730	1.663	0.000
C3	-0.035	-0.417	0.657
C4	-0.035	-0.417	-0.657
H5	-0.046	-0.979	1.579
H6	-0.046	-0.979	-1.579

Atom - Atom Distances (Å)

	C1	H2	C3	C4	H5	H6
C1		1.0922	1.4570	1.4570	2.4416	2.4416
H2	1.0922		2.3115	2.3115	3.1739	3.1739
C3	1.4570	2.3115		1.3145	1.0795	2.3056
C4	1.4570	2.3115	1.3145		2.3056	1.0795
H5	2.4416	3.1739	1.0795	2.3056		3.1575
H6	2.4416	3.1739	2.3056	1.0795	3.1575

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	63.185	C1	C3	H5	148.198
C1	C4	C3	63.185	C1	C4	H6	148.198
H2	C1	C3	129.567	H2	C1	C4	129.567
C3	C1	C4	53.630	C3	C4	H6	148.608
C4	C3	H5	148.608

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.269
2	H	0.145
3	C	-0.107
4	C	-0.107
5	H	0.169
6	H	0.169

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

	x	y	z	Total
	0.724	-1.355	0.000	1.537
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.606	1.574	0.000
y	1.574	-18.681	0.000
z	0.000	0.000	-15.663

Traceless
	x	y	z
x	-2.434	1.574	0.000
y	1.574	-1.046	0.000
z	0.000	0.000	3.480

Polar
3z²-r²	6.960
x²-y²	-0.926
xy	1.574
xz	0.000
yz	0.000

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

	x	y	z
x	3.420	-0.027	0.000
y	-0.027	5.488	0.000
z	0.000	0.000	5.178

<r²> (average value of r²) Å²

<r²>	33.411
(<r²>)^1/2	5.780

	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/6-31+G**

States and conformations

Conformer 1 (D3H)

Conformer 2 (CS)

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