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	hartrees
Energy at 0K	-118.066516
Energy at 298.15K
HF Energy	-117.646195
Nuclear repulsion energy	75.612771

Atom	x (Å)	y (Å)	z (Å)
C1	1.304	-0.296	-0.033
C2	0.075	0.561	0.048
C3	-1.224	-0.247	-0.034
H4	-2.102	0.408	0.028
H5	-1.280	-0.802	-0.978
H6	-1.284	-0.972	0.788
H7	0.082	1.136	0.990
H8	0.099	1.312	-0.756
H9	2.275	0.139	-0.257
H10	1.278	-1.332	0.298

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.5007	2.5291	3.4785	2.7976	2.7980	2.1429	2.1357	1.0869	1.0880
C2	1.5007		1.5326	2.1824	2.1788	2.1785	1.1042	1.0995	2.2601	2.2574
C3	2.5291	1.5326		1.0966	1.0970	1.0976	2.1605	2.1683	3.5272	2.7479
H4	3.4785	2.1824	1.0966		1.7756	1.7752	2.4949	2.5045	4.3937	3.8113
H5	2.7976	2.1788	1.0970	1.7756		1.7746	3.0799	2.5335	3.7466	2.9072
H6	2.7980	2.1785	1.0976	1.7752	1.7746		2.5198	3.0838	3.8716	2.6333
H7	2.1429	1.1042	2.1605	2.4949	3.0799	2.5198		1.7549	2.7126	2.8291
H8	2.1357	1.0995	2.1683	2.5045	2.5335	3.0838	1.7549		2.5212	3.0810
H9	1.0869	2.2601	3.5272	4.3937	3.7466	3.8716	2.7126	2.5212		1.8619
H10	1.0880	2.2574	2.7479	3.8113	2.9072	2.6333	2.8291	3.0810	1.8619

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.974	C1	C2	H7	109.761
C1	C2	H8	109.470	C2	C1	H9	120.880
C2	C1	H10	120.550	C2	C3	H4	111.124
C2	C3	H5	110.814	C2	C3	H6	110.761
C3	C2	H7	108.966	C3	C2	H8	109.842
H4	C3	H5	108.081	H4	C3	H6	108.009
H5	C3	H6	107.925	H7	C2	H8	105.561
H9	C1	H10	117.757

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

using model chemistry: CISD/daug-cc-pVDZ

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: CISD/daug-cc-pVDZ

States and conformations

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