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	hartrees
Energy at 0K	-118.055646
Energy at 298.15K
HF Energy	-117.630571
Nuclear repulsion energy	75.480959

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3160	3040
2	A'	3124	3006
3	A'	3048	2932
4	A'	3038	2923
5	A'	1549	1491
6	A'	1532	1474
7	A'	1507	1450
8	A'	1444	1389
9	A'	1366	1314
10	A'	1118	1076
11	A'	1065	1025
12	A'	920	885
13	A'	523	503
14	A'	336	324
15	A"	3259	3135
16	A"	3130	3012
17	A"	3078	2962
18	A"	1540	1481
19	A"	1335	1285
20	A"	1229	1182
21	A"	908	874
22	A"	756	727
23	A"	258	248
24	A"	94	90

Atom	x (Å)	y (Å)	z (Å)
C1	-1.340	-0.087	0.000
C2	0.000	0.583	0.000
C3	1.172	-0.422	0.000
H4	2.138	0.102	0.000
H5	1.130	-1.067	0.888
H6	1.130	-1.067	-0.888
H7	0.089	1.234	-0.883
H8	0.089	1.234	0.883
H9	-1.783	-0.442	0.929
H10	-1.783	-0.442	-0.929

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4985	2.5346	3.4834	2.8022	2.8022	2.1375	2.1375	1.0888	1.0888
C2	1.4985		1.5437	2.1912	2.1879	2.1879	1.1007	1.1007	2.2568	2.2568
C3	2.5346	1.5437		1.0989	1.0981	1.0981	2.1666	2.1666	3.0978	3.0978
H4	3.4834	2.1912	1.0989		1.7803	1.7803	2.5015	2.5015	4.0661	4.0661
H5	2.8022	2.1879	1.0981	1.7803		1.7756	3.0843	2.5254	2.9799	3.4901
H6	2.8022	2.1879	1.0981	1.7803	1.7756		2.5254	3.0843	3.4901	2.9799
H7	2.1375	1.1007	2.1666	2.5015	3.0843	2.5254		1.7658	3.0982	2.5133
H8	2.1375	1.1007	2.1666	2.5015	2.5254	3.0843	1.7658		2.5133	3.0982
H9	1.0888	2.2568	3.0978	4.0661	2.9799	3.4901	3.0982	2.5133		1.8587
H10	1.0888	2.2568	3.0978	4.0661	3.4901	2.9799	2.5133	3.0982	1.8587

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.837	C1	C2	H7	109.696
C1	C2	H8	109.696	C2	C1	H9	120.618
C2	C1	H10	120.618	C2	C3	H4	110.915
C2	C3	H5	110.699	C2	C3	H6	110.699
C3	C2	H7	108.877	C3	C2	H8	108.877
H4	C3	H5	108.261	H4	C3	H6	108.261
H5	C3	H6	107.900	H7	C2	H8	106.663
H9	C1	H10	117.202

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

using model chemistry: CCSD(T)/6-31G*

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(T)/6-31G*

States and conformations

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