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	hartrees
Energy at 0K	-118.109530
Energy at 298.15K
HF Energy	-117.640757
Nuclear repulsion energy	75.338146

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3274	3274	14.05
2	A	3167	3167	14.34
3	A	3150	3150	29.70
4	A	3145	3145	37.46
5	A	3077	3077	20.90
6	A	3063	3063	26.71
7	A	2998	2998	35.81
8	A	1507	1507	2.46
9	A	1499	1499	4.84
10	A	1477	1477	0.02
11	A	1472	1472	1.60
12	A	1423	1423	1.14
13	A	1371	1371	3.22
14	A	1280	1280	0.17
15	A	1183	1183	0.33
16	A	1111	1111	0.05
17	A	1063	1063	1.09
18	A	929	929	0.82
19	A	897	897	0.11
20	A	761	761	0.58
21	A	463	463	35.41
22	A	368	368	3.08
23	A	263	263	0.07
24	A	137	137	0.37

Atom	x (Å)	y (Å)	z (Å)
C1	1.305	-0.297	-0.040
C2	0.076	0.561	0.054
C3	-1.227	-0.247	-0.039
H4	-2.111	0.409	0.034
H5	-1.282	-0.793	-0.997
H6	-1.286	-0.990	0.777
H7	0.082	1.126	1.013
H8	0.099	1.331	-0.740
H9	2.277	0.141	-0.290
H10	1.294	-1.323	0.348

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.5024	2.5324	3.4897	2.8025	2.8039	2.1520	2.1440	1.0952	1.0965
C2	1.5024		1.5351	2.1923	2.1863	2.1864	1.1126	1.1070	2.2676	2.2622
C3	2.5324	1.5351		1.1037	1.1043	1.1050	2.1684	2.1771	3.5343	2.7677
H4	3.4897	2.1923	1.1037		1.7875	1.7864	2.5063	2.5169	4.4086	3.8333
H5	2.8025	2.1863	1.1043	1.7875		1.7848	3.0951	2.5465	3.7468	2.9538
H6	2.8039	2.1864	1.1050	1.7864	1.7848		2.5304	3.0996	3.8877	2.6363
H7	2.1520	1.1126	2.1684	2.5063	3.0951	2.5304		1.7648	2.7365	2.8118
H8	2.1440	1.1070	2.1771	2.5169	2.5465	3.0996	1.7648		2.5225	3.1073
H9	1.0952	2.2676	3.5343	4.4086	3.7468	3.8877	2.7365	2.5225		1.8755
H10	1.0965	2.2622	2.7677	3.8333	2.9538	2.6363	2.8118	3.1073	1.8755

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.963	C1	C2	H7	109.868
C1	C2	H8	109.573	C2	C1	H9	120.808
C2	C1	H10	120.215	C2	C3	H4	111.304
C2	C3	H5	110.799	C2	C3	H6	110.762
C3	C2	H7	108.912	C3	C2	H8	109.917
H4	C3	H5	108.104	H4	C3	H6	107.956
H5	C3	H6	107.781	H7	C2	H8	105.325
H9	C1	H10	117.673

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

using model chemistry: CCSD=FULL/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: CCSD=FULL/cc-pVDZ

States and conformations

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