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	hartrees
Energy at 0K	-118.091721
Energy at 298.15K
HF Energy	-117.652238
Nuclear repulsion energy	75.599871

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3242	3103	19.18
2	A	3139	3005	16.70
3	A	3113	2981	35.03
4	A	3109	2976	43.95
5	A	3048	2919	21.21
6	A	3036	2906	27.18
7	A	2968	2842	36.28
8	A	1534	1469	5.16
9	A	1529	1464	7.79
10	A	1514	1449	1.63
11	A	1491	1428	1.83
12	A	1446	1384	4.07
13	A	1389	1330	1.11
14	A	1300	1245	0.17
15	A	1197	1146	0.50
16	A	1107	1060	0.12
17	A	1080	1034	1.13
18	A	934	894	1.44
19	A	902	863	0.19
20	A	767	734	1.00
21	A	463	443	48.69
22	A	371	355	6.60
23	A	254	244	0.15
24	A	129	123	0.46

Atom	x (Å)	y (Å)	z (Å)
C1	1.304	-0.295	-0.037
C2	0.076	0.559	0.058
C3	-1.225	-0.247	-0.041
H4	-2.103	0.406	0.032
H5	-1.279	-0.785	-0.995
H6	-1.289	-0.988	0.766
H7	0.078	1.118	1.011
H8	0.100	1.326	-0.730
H9	2.262	0.130	-0.327
H10	1.304	-1.305	0.366

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4990	2.5300	3.4793	2.7984	2.8018	2.1444	2.1346	1.0869	1.0879
C2	1.4990		1.5339	2.1845	2.1792	2.1811	1.1054	1.0994	2.2607	2.2539
C3	2.5300	1.5339		1.0964	1.0963	1.0971	2.1614	2.1692	3.5191	2.7722
H4	3.4793	2.1845	1.0964		1.7748	1.7731	2.4952	2.5060	4.3883	3.8276
H5	2.7984	2.1792	1.0963	1.7748		1.7728	3.0803	2.5348	3.7173	2.9663
H6	2.8018	2.1811	1.0971	1.7731	1.7728		2.5232	3.0854	3.8797	2.6432
H7	2.1444	1.1054	2.1614	2.4952	3.0803	2.5232		1.7533	2.7452	2.7916
H8	2.1346	1.0994	2.1692	2.5060	2.5348	3.0854	1.7533		2.5031	3.0942
H9	1.0869	2.2607	3.5191	4.3883	3.7173	3.8797	2.7452	2.5031		1.8592
H10	1.0879	2.2539	2.7722	3.8276	2.9663	2.6432	2.7916	3.0942	1.8592

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.057	C1	C2	H7	109.932
C1	C2	H8	109.513	C2	C1	H9	121.085
C2	C1	H10	120.384	C2	C3	H4	111.212
C2	C3	H5	110.802	C2	C3	H6	110.901
C3	C2	H7	108.872	C3	C2	H8	109.827
H4	C3	H5	108.076	H4	C3	H6	107.864
H5	C3	H6	107.849	H7	C2	H8	105.351
H9	C1	H10	117.491

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

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

States and conformations

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