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	hartrees
Energy at 0K	-118.151896
Energy at 298.15K
HF Energy	-117.672534
Nuclear repulsion energy	75.872052

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3279	3132	16.34
2	A	3174	3032	15.88
3	A	3137	2997	34.87
4	A	3133	2993	44.46
5	A	3078	2940	19.28
6	A	3059	2922	26.75
7	A	2994	2860	34.21
8	A	1530	1461	2.90
9	A	1522	1454	5.35
10	A	1504	1437	0.02
11	A	1499	1432	1.88
12	A	1446	1382	1.31
13	A	1394	1332	2.57
14	A	1295	1238	0.16
15	A	1204	1150	0.43
16	A	1102	1052	0.07
17	A	1078	1030	1.23
18	A	937	895	0.70
19	A	902	862	0.03
20	A	772	738	0.65
21	A	474	453	45.87
22	A	368	352	5.94
23	A	258	247	0.19
24	A	153	146	0.75

Atom	x (Å)	y (Å)	z (Å)
C1	1.299	-0.294	-0.038
C2	0.076	0.558	0.062
C3	-1.221	-0.248	-0.044
H4	-2.095	0.403	0.033
H5	-1.271	-0.773	-1.001
H6	-1.281	-0.993	0.753
H7	0.077	1.103	1.019
H8	0.100	1.326	-0.718
H9	2.243	0.121	-0.363
H10	1.305	-1.287	0.395

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4937	2.5206	3.4655	2.7860	2.7877	2.1353	2.1261	1.0818	1.0830
C2	1.4937		1.5309	2.1768	2.1716	2.1737	1.1006	1.0945	2.2514	2.2414
C3	2.5206	1.5309		1.0922	1.0923	1.0929	2.1541	2.1622	3.4988	2.7670
H4	3.4655	2.1768	1.0922		1.7690	1.7693	2.4862	2.4968	4.3655	3.8143
H5	2.7860	2.1716	1.0923	1.7690		1.7674	3.0683	2.5227	3.6822	2.9751
H6	2.7877	2.1737	1.0929	1.7693	1.7674		2.5118	3.0736	3.8614	2.6276
H7	2.1353	1.1006	2.1541	2.4862	3.0683	2.5118		1.7506	2.7503	2.7578
H8	2.1261	1.0945	2.1622	2.4968	2.5227	3.0736	1.7506		2.4834	3.0842
H9	1.0818	2.2514	3.4988	4.3655	3.6822	3.8614	2.7503	2.4834		1.8541
H10	1.0830	2.2414	2.7670	3.8143	2.9751	2.6276	2.7578	3.0842	1.8541

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.890	C1	C2	H7	109.858
C1	C2	H8	109.501	C2	C1	H9	121.060
C2	C1	H10	120.050	C2	C3	H4	111.066
C2	C3	H5	110.650	C2	C3	H6	110.770
C3	C2	H7	108.783	C3	C2	H8	109.775
H4	C3	H5	108.154	H4	C3	H6	108.131
H5	C3	H6	107.955	H7	C2	H8	105.785
H9	C1	H10	117.836

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

using model chemistry: QCISD/TZVP

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/TZVP

States and conformations

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