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	hartrees
Energy at 0K	-118.100069
Energy at 298.15K
HF Energy	-117.640697
Nuclear repulsion energy	75.287343

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3285	3143	13.23
2	A	3175	3038	13.78
3	A	3154	3018	28.96
4	A	3149	3013	36.55
5	A	3083	2949	20.67
6	A	3065	2932	25.22
7	A	3009	2879	34.64
8	A	1507	1442	2.42
9	A	1498	1434	4.89
10	A	1480	1416	0.03
11	A	1474	1411	1.56
12	A	1424	1362	1.24
13	A	1374	1314	3.19
14	A	1282	1227	0.19
15	A	1185	1133	0.33
16	A	1111	1063	0.05
17	A	1064	1018	1.13
18	A	929	889	0.82
19	A	899	860	0.12
20	A	762	729	0.56
21	A	461	441	35.32
22	A	367	352	3.15
23	A	262	251	0.08
24	A	139	133	0.42

Atom	x (Å)	y (Å)	z (Å)
C1	1.306	-0.298	-0.041
C2	0.076	0.561	0.054
C3	-1.228	-0.247	-0.038
H4	-2.113	0.410	0.035
H5	-1.283	-0.793	-0.997
H6	-1.287	-0.990	0.778
H7	0.083	1.127	1.013
H8	0.098	1.331	-0.742
H9	2.279	0.142	-0.286
H10	1.295	-1.323	0.348

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.5040	2.5344	3.4922	2.8047	2.8060	2.1533	2.1456	1.0954	1.0967
C2	1.5040		1.5362	2.1935	2.1878	2.1879	1.1128	1.1076	2.2687	2.2635
C3	2.5344	1.5362		1.1044	1.1049	1.1056	2.1701	2.1779	3.5369	2.7695
H4	3.4922	2.1935	1.1044		1.7885	1.7874	2.5083	2.5179	4.4115	3.8355
H5	2.8047	2.1878	1.1049	1.7885		1.7860	3.0972	2.5469	3.7512	2.9561
H6	2.8060	2.1879	1.1056	1.7874	1.7860		2.5325	3.1011	3.8896	2.6379
H7	2.1533	1.1128	2.1701	2.5083	3.0972	2.5325		1.7662	2.7347	2.8127
H8	2.1456	1.1076	2.1779	2.5179	2.5469	3.1011	1.7662		2.5252	3.1088
H9	1.0954	2.2687	3.5369	4.4115	3.7512	3.8896	2.7347	2.5252		1.8758
H10	1.0967	2.2635	2.7695	3.8355	2.9561	2.6379	2.8127	3.1088	1.8758

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.944	C1	C2	H7	109.841
C1	C2	H8	109.552	C2	C1	H9	120.753
C2	C1	H10	120.187	C2	C3	H4	111.285
C2	C3	H5	110.806	C2	C3	H6	110.768
C3	C2	H7	108.964	C3	C2	H8	109.868
H4	C3	H5	108.102	H4	C3	H6	107.954
H5	C3	H6	107.791	H7	C2	H8	105.395
H9	C1	H10	117.669

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

using model chemistry: CCD/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: CCD/cc-pVDZ

States and conformations

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