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	hartrees
Energy at 0K	-118.045973
Energy at 298.15K
HF Energy	-117.630978
Nuclear repulsion energy	75.652415

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3274	3118	18.56
2	A	3174	3023	15.18
3	A	3143	2993	32.78
4	A	3137	2988	39.32
5	A	3068	2922	23.03
6	A	3064	2917	24.09
7	A	2989	2847	35.15
8	A	1555	1481	3.43
9	A	1548	1474	5.25
10	A	1534	1460	0.84
11	A	1511	1439	0.78
12	A	1464	1394	2.17
13	A	1407	1339	2.04
14	A	1311	1249	0.21
15	A	1211	1153	0.54
16	A	1119	1066	0.04
17	A	1093	1041	1.15
18	A	946	900	1.41
19	A	911	868	0.12
20	A	779	742	0.92
21	A	468	446	41.41
22	A	375	357	5.27
23	A	259	247	0.11
24	A	140	133	0.49

Atom	x (Å)	y (Å)	z (Å)
C1	1.301	-0.295	-0.039
C2	0.076	0.559	0.058
C3	-1.223	-0.247	-0.041
H4	-2.102	0.405	0.033
H5	-1.276	-0.784	-0.996
H6	-1.284	-0.990	0.765
H7	0.078	1.120	1.011
H8	0.099	1.325	-0.731
H9	2.261	0.130	-0.323
H10	1.301	-1.304	0.369

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4968	2.5253	3.4756	2.7928	2.7953	2.1452	2.1334	1.0871	1.0881
C2	1.4968		1.5325	2.1838	2.1778	2.1793	1.1059	1.1002	2.2587	2.2514
C3	2.5253	1.5325		1.0970	1.0969	1.0977	2.1606	2.1676	3.5158	2.7676
H4	3.4756	2.1838	1.0970		1.7763	1.7752	2.4936	2.5050	4.3860	3.8234
H5	2.7928	2.1778	1.0969	1.7763		1.7737	3.0798	2.5317	3.7145	2.9631
H6	2.7953	2.1793	1.0977	1.7752	1.7737		2.5229	3.0842	3.8735	2.6345
H7	2.1452	1.1059	2.1606	2.4936	3.0798	2.5229		1.7543	2.7433	2.7899
H8	2.1334	1.1002	2.1676	2.5050	2.5317	3.0842	1.7543		2.5038	3.0935
H9	1.0871	2.2587	3.5158	4.3860	3.7145	3.8735	2.7433	2.5038		1.8588
H10	1.0881	2.2514	2.7676	3.8234	2.9631	2.6345	2.7899	3.0935	1.8588

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.940	C1	C2	H7	110.117
C1	C2	H8	109.528	C2	C1	H9	121.073
C2	C1	H10	120.323	C2	C3	H4	111.215
C2	C3	H5	110.746	C2	C3	H6	110.815
C3	C2	H7	108.877	C3	C2	H8	109.751
H4	C3	H5	108.124	H4	C3	H6	107.969
H5	C3	H6	107.842	H7	C2	H8	105.348
H9	C1	H10	117.418

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

using model chemistry: QCISD/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: QCISD/6-31G*

States and conformations

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