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	hartrees
Energy at 0K	-117.841938
Energy at 298.15K
HF Energy	-117.597698
Nuclear repulsion energy	74.551848

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3278	3165	28.43
2	A	3153	3044	26.61
3	A	3127	3018	50.99
4	A	3121	3013	53.18
5	A	3069	2963	25.08
6	A	3019	2915	33.07
7	A	2988	2884	44.17
8	A	1545	1491	5.27
9	A	1539	1485	8.03
10	A	1524	1471	2.72
11	A	1507	1455	1.85
12	A	1453	1402	4.82
13	A	1398	1349	0.94
14	A	1299	1254	0.36
15	A	1212	1170	0.70
16	A	1098	1060	0.84
17	A	1079	1041	1.51
18	A	938	906	2.57
19	A	888	857	0.44
20	A	783	756	3.16
21	A	480	463	65.73
22	A	366	353	7.90
23	A	239	231	0.27
24	A	130	126	1.54

Atom	x (Å)	y (Å)	z (Å)
C1	1.326	-0.297	-0.034
C2	0.076	0.573	0.069
C3	-1.246	-0.257	-0.049
H4	-2.130	0.401	0.030
H5	-1.286	-0.779	-1.021
H6	-1.304	-1.015	0.754
H7	0.069	1.119	1.039
H8	0.101	1.345	-0.723
H9	2.263	0.101	-0.434
H10	1.351	-1.284	0.439

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.5273	2.5725	3.5266	2.8340	2.8385	2.1763	2.1617	1.0935	1.0945
C2	1.5273		1.5655	2.2127	2.2077	2.2129	1.1121	1.1067	2.2939	2.2829
C3	2.5725	1.5655		1.1052	1.1044	1.1053	2.1920	2.1995	3.5482	2.8344
H4	3.5266	2.2127	1.1052		1.7918	1.7920	2.5233	2.5370	4.4277	3.8886
H5	2.8340	2.2077	1.1044	1.7918		1.7906	3.1115	2.5547	3.7034	3.0560
H6	2.8385	2.2129	1.1053	1.7920	1.7906		2.5537	3.1191	3.9222	2.6872
H7	2.1763	1.1121	2.1920	2.5233	3.1115	2.5537		1.7768	2.8319	2.7883
H8	2.1617	1.1067	2.1995	2.5370	2.5547	3.1191	1.7768		2.5113	3.1343
H9	1.0935	2.2939	3.5482	4.4277	3.7034	3.9222	2.8319	2.5113		1.8739
H10	1.0945	2.2829	2.8344	3.8886	3.0560	2.6872	2.7883	3.1343	1.8739

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.558	C1	C2	H7	110.092
C1	C2	H8	109.275	C2	C1	H9	121.264
C2	C1	H10	120.186	C2	C3	H4	110.711
C2	C3	H5	110.369	C2	C3	H6	110.721
C3	C2	H7	108.717	C3	C2	H8	109.597
H4	C3	H5	108.378	H4	C3	H6	108.322
H5	C3	H6	108.256	H7	C2	H8	106.413
H9	C1	H10	117.831

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

using model chemistry: MP2/SDD

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: MP2/SDD

States and conformations

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