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	hartrees
Energy at 0K	-117.154136
Energy at 298.15K
HF Energy	-116.519145
Nuclear repulsion energy	65.176935

Atom	y (Å)	z (Å)
C1	0.000	0.448
H2	0.000	1.530
C3	1.221	-0.197
C4	-1.221	-0.197
H5	2.147	0.353
H6	-2.147	0.353
H7	1.273	-1.276
H8	-1.273	-1.276

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0827	1.3807	1.3807	2.1492	2.1492	2.1433	2.1433
H2	1.0827		2.1154	2.1154	2.4487	2.4487	3.0821	3.0821
C3	1.3807	2.1154		2.4415	1.0775	3.4125	1.0803	2.7176
C4	1.3807	2.1154	2.4415		3.4125	1.0775	2.7176	1.0803
H5	2.1492	2.4487	1.0775	3.4125		4.2942	1.8488	3.7887
H6	2.1492	2.4487	3.4125	1.0775	4.2942		3.7887	1.8488
H7	2.1433	3.0821	1.0803	2.7176	1.8488	3.7887		2.5468
H8	2.1433	3.0821	2.7176	1.0803	3.7887	1.8488	2.5468

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.437	C1	C3	H7	120.644
C1	C4	H6	121.437	C1	C4	H8	120.644
H2	C1	C3	117.850	H2	C1	C4	117.850
C3	C1	C4	124.300	H5	C3	H7	117.918
H6	C4	H8	117.918

All results from a given calculation for C₃H₅ (Allyl radical)

using model chemistry: CCSD(T)=FULL/cc-pVQZ

States and conformations

	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 C3H5 (Allyl radical)

using model chemistry: CCSD(T)=FULL/cc-pVQZ

States and conformations

All results from a given calculation for C₃H₅ (Allyl radical)