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	hartrees
Energy at 0K	-118.283098
Energy at 298.15K
HF Energy	-117.679028
Nuclear repulsion energy	76.133162

Atom	x (Å)	y (Å)	z (Å)
C1	1.295	-0.295	-0.028
C2	0.077	0.559	0.044
C3	-1.217	-0.245	-0.032
H4	-2.088	0.405	0.023
H5	-1.269	-0.804	-0.964
H6	-1.275	-0.957	0.790
H7	0.083	1.139	0.974
H8	0.102	1.300	-0.758
H9	2.261	0.132	-0.244
H10	1.255	-1.331	0.273

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4900	2.5128	3.4554	2.7769	2.7770	2.1283	2.1215	1.0777	1.0786
C2	1.4900		1.5254	2.1708	2.1647	2.1644	1.0962	1.0914	2.2438	2.2387
C3	2.5128	1.5254		1.0878	1.0884	1.0889	2.1488	2.1569	3.5046	2.7170
H4	3.4554	2.1708	1.0878		1.7620	1.7619	2.4821	2.4916	4.3657	3.7747
H5	2.7769	2.1647	1.0884	1.7620		1.7600	3.0595	2.5194	3.7222	2.8595
H6	2.7770	2.1644	1.0889	1.7619	1.7600		2.5048	3.0635	3.8413	2.6088
H7	2.1283	1.0962	2.1488	2.4821	3.0595	2.5048		1.7399	2.6906	2.8219
H8	2.1215	1.0914	2.1569	2.4916	2.5194	3.0635	1.7399		2.5076	3.0510
H9	1.0777	2.2438	3.5046	4.3657	3.7222	3.8413	2.6906	2.5076		1.8486
H10	1.0786	2.2387	2.7170	3.7747	2.8595	2.6088	2.8219	3.0510	1.8486

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.881	C1	C2	H7	109.826
C1	C2	H8	109.573	C2	C1	H9	120.981
C2	C1	H10	120.440	C2	C3	H4	111.244
C2	C3	H5	110.724	C2	C3	H6	110.666
C3	C2	H7	109.001	C3	C2	H8	109.918
H4	C3	H5	108.130	H4	C3	H6	108.079
H5	C3	H6	107.875	H7	C2	H8	105.367
H9	C1	H10	118.021

All results from a given calculation for C₃H₇ (n-Propyl radical)

using model chemistry: CCSD=FULL/Def2TZVPP

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 C3H7 (n-Propyl radical)

using model chemistry: CCSD=FULL/Def2TZVPP

States and conformations

All results from a given calculation for C₃H₇ (n-Propyl radical)