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	hartrees
Energy at 0K	-118.144648
Energy at 298.15K
HF Energy	-117.663129
Nuclear repulsion energy	75.625025

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3261	3261	17.26
2	A	3157	3157	15.93
3	A	3130	3130	33.90
4	A	3125	3125	43.36
5	A	3066	3066	20.40
6	A	3052	3052	25.88
7	A	2988	2988	35.29
8	A	1527	1527	3.00
9	A	1520	1520	5.42
10	A	1499	1499	0.69
11	A	1489	1489	1.10
12	A	1439	1439	1.83
13	A	1385	1385	2.12
14	A	1295	1295	0.14
15	A	1195	1195	0.42
16	A	1106	1106	0.06
17	A	1074	1074	1.07
18	A	933	933	0.84
19	A	900	900	0.07
20	A	769	769	0.55
21	A	465	465	39.71
22	A	367	367	4.58
23	A	259	259	0.11
24	A	140	140	0.44

Atom	x (Å)	y (Å)	z (Å)
C1	1.303	-0.297	-0.040
C2	0.076	0.561	0.058
C3	-1.225	-0.248	-0.041
H4	-2.103	0.404	0.034
H5	-1.275	-0.783	-0.996
H6	-1.281	-0.989	0.765
H7	0.080	1.114	1.014
H8	0.099	1.327	-0.729
H9	2.261	0.131	-0.321
H10	1.297	-1.303	0.372

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4998	2.5282	3.4774	2.7919	2.7939	2.1433	2.1351	1.0860	1.0872
C2	1.4998		1.5349	2.1842	2.1773	2.1782	1.1042	1.0984	2.2588	2.2500
C3	2.5282	1.5349		1.0958	1.0959	1.0966	2.1611	2.1692	3.5174	2.7652
H4	3.4774	2.1842	1.0958		1.7761	1.7751	2.4957	2.5058	4.3863	3.8194
H5	2.7919	2.1773	1.0959	1.7761		1.7731	3.0778	2.5317	3.7136	2.9596
H6	2.7939	2.1782	1.0966	1.7751	1.7731		2.5180	3.0824	3.8706	2.6274
H7	2.1433	1.1042	2.1611	2.4957	3.0778	2.5180		1.7554	2.7391	2.7807
H8	2.1351	1.0984	2.1692	2.5058	2.5317	3.0824	1.7554		2.5041	3.0922
H9	1.0860	2.2588	3.5174	4.3863	3.7136	3.8706	2.7391	2.5041		1.8608
H10	1.0872	2.2500	2.7652	3.8194	2.9596	2.6274	2.7807	3.0922	1.8608

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.834	C1	C2	H7	109.859
C1	C2	H8	109.553	C2	C1	H9	120.909
C2	C1	H10	120.009	C2	C3	H4	111.160
C2	C3	H5	110.607	C2	C3	H6	110.633
C3	C2	H7	108.851	C3	C2	H8	109.814
H4	C3	H5	108.266	H4	C3	H6	108.124
H5	C3	H6	107.938	H7	C2	H8	105.680
H9	C1	H10	117.803

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

using model chemistry: CCSD/6-311G**

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/6-311G**

States and conformations

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