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: QCISD(TQ)=FULL/aug-cc-pVDZ

States and conformations

Conformer 2 (CS)

Jump to S1C1

Energy calculated at QCISD(TQ)=FULL/aug-cc-pVDZ

	hartrees
Energy at 0K	-115.642577
Energy at 298.15K
HF Energy	-115.204845
Nuclear repulsion energy	57.075466

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 QCISD(TQ)=FULL/aug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at QCISD(TQ)=FULL/aug-cc-pVDZ

A	B	C
1.02844	0.86325	0.48314

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

Geometric Data calculated at QCISD(TQ)=FULL/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.037	0.902	0.000
H2	0.751	1.673	0.000
C3	-0.037	-0.425	0.669
C4	-0.037	-0.425	-0.669
H5	-0.041	-0.996	1.596
H6	-0.041	-0.996	-1.596

Atom - Atom Distances (Å)

	C1	H2	C3	C4	H5	H6
C1		1.1022	1.4862	1.4862	2.4802	2.4802
H2	1.1022		2.3386	2.3386	3.2091	3.2091
C3	1.4862	2.3386		1.3380	1.0890	2.3361
C4	1.4862	2.3386	1.3380		2.3361	1.0890
H5	2.4802	3.2091	1.0890	2.3361		3.1924
H6	2.4802	3.2091	2.3361	1.0890	3.1924

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C3	C4	63.246		C1	C3	H5	148.390
C1	C4	C3	63.246		C1	C4	H6	148.390
H2	C1	C3	128.629		H2	C1	C4	128.629
C3	C1	C4	53.508		C3	C4	H6	148.363
C4	C3	H5	148.363

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability