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	hartrees
Energy at 0K	-118.156958
Energy at 298.15K
HF Energy	-117.675947
Nuclear repulsion energy	76.289964

Atom	x (Å)	y (Å)	z (Å)
C1	1.294	-0.295	-0.034
C2	0.076	0.557	0.048
C3	-1.216	-0.244	-0.034
H4	-2.084	0.402	0.028
H5	-1.270	-0.792	-0.969
H6	-1.275	-0.964	0.776
H7	0.083	1.124	0.982
H8	0.099	1.303	-0.743
H9	2.252	0.134	-0.263
H10	1.269	-1.314	0.307

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4887	2.5101	3.4497	2.7746	2.7752	2.1235	2.1170	1.0742	1.0752
C2	1.4887		1.5222	2.1657	2.1607	2.1605	1.0920	1.0872	2.2386	2.2344
C3	2.5101	1.5222		1.0843	1.0848	1.0854	2.1429	2.1503	3.4955	2.7266
H4	3.4497	2.1657	1.0843		1.7554	1.7550	2.4758	2.4845	4.3541	3.7771
H5	2.7746	2.1607	1.0848	1.7554		1.7532	3.0512	2.5131	3.7097	2.8895
H6	2.7752	2.1605	1.0854	1.7550	1.7532		2.4993	3.0549	3.8370	2.6102
H7	2.1235	1.0920	2.1429	2.4758	3.0512	2.4993		1.7339	2.6895	2.7939
H8	2.1170	1.0872	2.1503	2.4845	2.5131	3.0549	1.7339		2.4959	3.0525
H9	1.0742	2.2386	3.4955	4.3541	3.7097	3.8370	2.6895	2.4959		1.8407
H10	1.0752	2.2344	2.7266	3.7771	2.8895	2.6102	2.7939	3.0525	1.8407

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.946	C1	C2	H7	109.779
C1	C2	H8	109.553	C2	C1	H9	120.870
C2	C1	H10	120.410	C2	C3	H4	111.269
C2	C3	H5	110.834	C2	C3	H6	110.788
C3	C2	H7	108.995	C3	C2	H8	109.859
H4	C3	H5	108.057	H4	C3	H6	107.973
H5	C3	H6	107.783	H7	C2	H8	105.432
H9	C1	H10	117.824

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

using model chemistry: CISD/cc-pVTZ

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/cc-pVTZ

States and conformations

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